Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-43478.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= 43480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 11-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77780462 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00176 -24.79592 -24.78470 -19.22428 -14.49932 Alpha occ. eigenvalues -- -14.43409 -14.42825 -14.41830 -14.40160 -10.35609 Alpha occ. eigenvalues -- -10.35245 -10.34700 -10.34631 -10.32998 -10.31587 Alpha occ. eigenvalues -- -10.31573 -10.31212 -10.31080 -10.30849 -10.30442 Alpha occ. eigenvalues -- -10.29788 -10.29190 -10.29173 -10.29005 -10.28954 Alpha occ. eigenvalues -- -10.28350 -10.28215 -10.28088 -10.27941 -10.27726 Alpha occ. eigenvalues -- -10.25630 -8.06415 -6.02902 -6.02511 -6.02223 Alpha occ. eigenvalues -- -1.31140 -1.30602 -1.16999 -1.12259 -1.07055 Alpha occ. eigenvalues -- -1.00024 -0.99201 -0.96709 -0.96553 -0.92993 Alpha occ. eigenvalues -- -0.91091 -0.89735 -0.88466 -0.86101 -0.84972 Alpha occ. eigenvalues -- -0.83927 -0.82304 -0.81392 -0.75505 -0.73954 Alpha occ. eigenvalues -- -0.72406 -0.71114 -0.70569 -0.70308 -0.68182 Alpha occ. eigenvalues -- -0.67115 -0.66708 -0.63699 -0.63585 -0.61729 Alpha occ. eigenvalues -- -0.61224 -0.60814 -0.59489 -0.58948 -0.57472 Alpha occ. eigenvalues -- -0.56335 -0.55342 -0.55027 -0.54200 -0.53815 Alpha occ. eigenvalues -- -0.53249 -0.52982 -0.52000 -0.51401 -0.51236 Alpha occ. eigenvalues -- -0.50544 -0.50250 -0.50080 -0.49374 -0.49219 Alpha occ. eigenvalues -- -0.48559 -0.47681 -0.47272 -0.46720 -0.45254 Alpha occ. eigenvalues -- -0.45003 -0.44635 -0.44448 -0.43780 -0.43347 Alpha occ. eigenvalues -- -0.42738 -0.42588 -0.42106 -0.41205 -0.40604 Alpha occ. eigenvalues -- -0.40263 -0.39969 -0.36555 -0.35960 -0.35272 Alpha occ. eigenvalues -- -0.34951 -0.34698 -0.34471 -0.32802 -0.32307 Alpha occ. eigenvalues -- -0.32135 -0.29914 -0.28544 Alpha virt. eigenvalues -- -0.02155 0.01340 0.02456 0.03176 0.04457 Alpha virt. eigenvalues -- 0.05805 0.06148 0.08566 0.08672 0.10680 Alpha virt. eigenvalues -- 0.12922 0.13537 0.14801 0.15222 0.15760 Alpha virt. eigenvalues -- 0.16683 0.17363 0.18100 0.18322 0.18937 Alpha virt. eigenvalues -- 0.19934 0.20196 0.20451 0.20818 0.21497 Alpha virt. eigenvalues -- 0.21633 0.22280 0.22698 0.22857 0.23161 Alpha virt. eigenvalues -- 0.23824 0.24386 0.25231 0.25617 0.26337 Alpha virt. eigenvalues -- 0.27550 0.28050 0.28222 0.28877 0.30078 Alpha virt. eigenvalues -- 0.30187 0.31223 0.32030 0.32377 0.33340 Alpha virt. eigenvalues -- 0.34151 0.35186 0.35694 0.35984 0.37062 Alpha virt. eigenvalues -- 0.38117 0.38328 0.39487 0.40298 0.41662 Alpha virt. eigenvalues -- 0.42163 0.44039 0.44595 0.45213 0.45959 Alpha virt. eigenvalues -- 0.48664 0.49215 0.50087 0.51878 0.53105 Alpha virt. eigenvalues -- 0.54145 0.54646 0.54979 0.55831 0.56519 Alpha virt. eigenvalues -- 0.57061 0.57925 0.58296 0.58442 0.59304 Alpha virt. eigenvalues -- 0.59503 0.59978 0.60493 0.61364 0.61639 Alpha virt. eigenvalues -- 0.62057 0.62355 0.62713 0.63537 0.63718 Alpha virt. eigenvalues -- 0.63802 0.64246 0.64451 0.65043 0.65175 Alpha virt. eigenvalues -- 0.65576 0.65795 0.66184 0.67430 0.67843 Alpha virt. eigenvalues -- 0.68727 0.69164 0.70106 0.70622 0.70940 Alpha virt. eigenvalues -- 0.71139 0.71777 0.72220 0.73300 0.73963 Alpha virt. eigenvalues -- 0.75355 0.75684 0.75808 0.77071 0.77652 Alpha virt. eigenvalues -- 0.77969 0.79120 0.79559 0.80804 0.82019 Alpha virt. eigenvalues -- 0.82514 0.82886 0.83499 0.84046 0.84205 Alpha virt. eigenvalues -- 0.84715 0.84990 0.85171 0.85698 0.86822 Alpha virt. eigenvalues -- 0.87334 0.87372 0.87658 0.88194 0.89069 Alpha virt. eigenvalues -- 0.89230 0.89465 0.90161 0.90810 0.91538 Alpha virt. eigenvalues -- 0.92044 0.92355 0.92997 0.93377 0.94167 Alpha virt. eigenvalues -- 0.94558 0.94738 0.95778 0.96237 0.97134 Alpha virt. eigenvalues -- 0.97983 0.98155 0.99281 0.99781 1.00088 Alpha virt. eigenvalues -- 1.01088 1.02050 1.02322 1.03582 1.04206 Alpha virt. eigenvalues -- 1.05605 1.06484 1.07539 1.07677 1.08035 Alpha virt. eigenvalues -- 1.08916 1.10646 1.12504 1.14060 1.15656 Alpha virt. eigenvalues -- 1.16379 1.16814 1.17074 1.17712 1.18835 Alpha virt. eigenvalues -- 1.19760 1.20863 1.22306 1.23057 1.23839 Alpha virt. eigenvalues -- 1.25216 1.25882 1.26620 1.26974 1.28445 Alpha virt. eigenvalues -- 1.28978 1.29547 1.30741 1.33035 1.33751 Alpha virt. eigenvalues -- 1.34139 1.34861 1.35533 1.36992 1.38082 Alpha virt. eigenvalues -- 1.39825 1.40002 1.40739 1.42005 1.42123 Alpha virt. eigenvalues -- 1.43064 1.43276 1.44220 1.44720 1.45044 Alpha virt. eigenvalues -- 1.45229 1.46037 1.46867 1.47192 1.48760 Alpha virt. eigenvalues -- 1.49318 1.49782 1.50418 1.52100 1.53377 Alpha virt. eigenvalues -- 1.53589 1.54932 1.56159 1.56566 1.57149 Alpha virt. eigenvalues -- 1.57792 1.58747 1.58954 1.60250 1.60770 Alpha virt. eigenvalues -- 1.61691 1.63925 1.65735 1.66829 1.68928 Alpha virt. eigenvalues -- 1.70550 1.72967 1.73707 1.74452 1.76126 Alpha virt. eigenvalues -- 1.76581 1.80016 1.81857 1.82152 1.82861 Alpha virt. eigenvalues -- 1.83651 1.84385 1.84992 1.85980 1.86743 Alpha virt. eigenvalues -- 1.87191 1.87395 1.88746 1.89007 1.89982 Alpha virt. eigenvalues -- 1.90306 1.91139 1.92045 1.93180 1.93716 Alpha virt. eigenvalues -- 1.94109 1.94970 1.95560 1.96779 1.97830 Alpha virt. eigenvalues -- 1.98856 1.99017 2.00020 2.00585 2.00782 Alpha virt. eigenvalues -- 2.01138 2.01325 2.01849 2.02334 2.03439 Alpha virt. eigenvalues -- 2.03636 2.04026 2.04379 2.05170 2.05596 Alpha virt. eigenvalues -- 2.07474 2.07987 2.08974 2.10089 2.12076 Alpha virt. eigenvalues -- 2.12517 2.13627 2.13983 2.14237 2.15123 Alpha virt. eigenvalues -- 2.16481 2.17044 2.17548 2.18370 2.18598 Alpha virt. eigenvalues -- 2.18900 2.20754 2.21297 2.22457 2.23001 Alpha virt. eigenvalues -- 2.23817 2.25239 2.28200 2.29130 2.29914 Alpha virt. eigenvalues -- 2.30284 2.31287 2.31932 2.33732 2.34196 Alpha virt. eigenvalues -- 2.34793 2.35181 2.35992 2.36787 2.37258 Alpha virt. eigenvalues -- 2.37825 2.39116 2.39715 2.40054 2.40789 Alpha virt. eigenvalues -- 2.41797 2.42012 2.43240 2.43510 2.44343 Alpha virt. eigenvalues -- 2.46607 2.46691 2.47493 2.47629 2.48385 Alpha virt. eigenvalues -- 2.48487 2.50363 2.51256 2.52027 2.53156 Alpha virt. eigenvalues -- 2.54458 2.55756 2.56039 2.56611 2.57330 Alpha virt. eigenvalues -- 2.57842 2.58367 2.58934 2.60212 2.61050 Alpha virt. eigenvalues -- 2.62768 2.64404 2.64685 2.65080 2.66108 Alpha virt. eigenvalues -- 2.66408 2.67304 2.68711 2.69424 2.70094 Alpha virt. eigenvalues -- 2.70736 2.72067 2.72541 2.73036 2.73383 Alpha virt. eigenvalues -- 2.73807 2.76034 2.76270 2.77527 2.77888 Alpha virt. eigenvalues -- 2.79029 2.80579 2.81875 2.82586 2.83051 Alpha virt. eigenvalues -- 2.84869 2.85144 2.87271 2.88735 2.89211 Alpha virt. eigenvalues -- 2.90321 2.91050 2.92108 2.93696 2.95646 Alpha virt. eigenvalues -- 2.96864 2.98375 2.99123 3.00389 3.01686 Alpha virt. eigenvalues -- 3.03557 3.04467 3.09123 3.11116 3.13124 Alpha virt. eigenvalues -- 3.13340 3.14101 3.15302 3.15859 3.20119 Alpha virt. eigenvalues -- 3.21177 3.24940 3.25170 3.26895 3.28721 Alpha virt. eigenvalues -- 3.30363 3.32215 3.33363 3.36499 3.40356 Alpha virt. eigenvalues -- 3.43252 3.44131 3.45845 3.47134 3.53202 Alpha virt. eigenvalues -- 3.54260 3.55132 3.55692 3.56468 3.58715 Alpha virt. eigenvalues -- 3.59643 3.63831 3.65264 3.83335 3.86993 Alpha virt. eigenvalues -- 3.91404 4.01781 4.09475 4.11342 4.11762 Alpha virt. eigenvalues -- 4.15741 4.16734 4.18988 4.20761 4.21052 Alpha virt. eigenvalues -- 4.24407 4.28476 4.30544 4.32613 4.36654 Alpha virt. eigenvalues -- 4.39393 4.43832 4.46265 4.48682 4.49959 Alpha virt. eigenvalues -- 4.51213 4.53395 4.59004 4.69753 4.70436 Alpha virt. eigenvalues -- 4.74179 4.81830 4.92627 4.97606 5.36584 Alpha virt. eigenvalues -- 5.80572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.317146 -0.000075 0.000000 -0.000371 -0.000009 -0.000003 2 F -0.000075 9.092306 0.000000 0.000020 -0.000013 -0.000001 3 F 0.000000 0.000000 9.081179 0.000000 -0.000000 -0.000000 4 O -0.000371 0.000020 0.000000 8.230026 -0.002636 0.002731 5 N -0.000009 -0.000013 -0.000000 -0.002636 6.656873 0.301675 6 N -0.000003 -0.000001 -0.000000 0.002731 0.301675 6.754242 7 N -0.000000 -0.000000 0.000000 -0.000063 -0.077113 -0.069218 8 N -0.085117 -0.000000 0.000000 -0.016409 -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 -0.118907 0.492096 11 C 0.000000 -0.000001 -0.000001 0.000774 0.399834 -0.104030 12 C 0.001314 -0.007804 0.000000 -0.058269 0.251980 -0.050998 13 C 0.001261 0.002621 -0.000030 0.234079 -0.050095 -0.002419 14 C -0.053712 -0.008443 0.000000 -0.046313 0.003772 0.000005 15 C 0.000122 -0.000117 -0.000000 -0.006606 -0.000089 0.000000 16 C 0.322253 0.000296 -0.000000 -0.009896 0.000084 -0.000049 17 C 0.311002 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073635 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 -0.050120 -0.003885 -0.000023 27 C 0.000003 0.002794 -0.040549 -0.007609 0.000823 0.000019 28 C 0.000000 -0.000053 0.298779 0.000859 -0.000009 0.000001 29 C 0.000000 0.002795 -0.045472 -0.000003 0.000012 0.000000 30 C -0.000001 -0.043973 0.003294 -0.000065 -0.000001 0.000001 31 C -0.000029 0.288431 0.000111 0.003085 -0.001013 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005366 -0.047763 33 H -0.000000 -0.000090 -0.000000 0.000028 -0.042709 0.003503 34 H 0.000980 0.000001 0.000000 0.286339 -0.000785 0.003325 35 H -0.002291 0.017209 0.000000 0.003555 0.000012 -0.000002 36 H -0.028510 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 0.016875 -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 -0.031633 0.002925 45 H -0.000856 0.000137 -0.000000 -0.002274 -0.033979 0.004938 46 H 0.000132 -0.000005 0.000000 0.012175 -0.000002 -0.000000 47 H 0.002911 -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 -0.007804 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000063 -0.016409 -0.000000 0.000363 0.000774 -0.058269 5 N -0.077113 -0.000002 -0.000000 -0.118907 0.399834 0.251980 6 N -0.069218 -0.000052 -0.000000 0.492096 -0.104030 -0.050998 7 N 6.721890 0.000000 0.000000 0.466580 0.522869 0.005755 8 N 0.000000 6.922666 -0.000000 0.000000 -0.000003 -0.005914 9 N 0.000000 -0.000000 6.658549 -0.000000 -0.000000 0.000000 10 C 0.466580 0.000000 -0.000000 4.666342 -0.118040 0.007658 11 C 0.522869 -0.000003 -0.000000 -0.118040 4.662720 -0.037464 12 C 0.005755 -0.005914 0.000000 0.007658 -0.037464 5.022455 13 C 0.000032 -0.002682 -0.000000 0.000279 -0.003927 0.341512 14 C 0.000000 -0.058311 0.000000 0.000005 0.000121 -0.065652 15 C 0.000000 -0.005087 -0.000000 -0.000000 -0.000000 0.004875 16 C -0.000000 0.427966 0.000000 0.000001 -0.000009 -0.008150 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 -0.005364 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550756 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.547824 -0.020684 -0.000012 -0.000000 -0.000006 45 H -0.000000 -0.020684 0.544190 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000012 -0.000010 0.569119 -0.027462 -0.026254 47 H -0.000000 -0.000000 -0.000003 -0.027462 0.576512 -0.026644 48 H -0.000000 -0.000006 -0.000004 -0.026254 -0.026644 0.571141 Mulliken charges: 1 1 S 0.283292 2 F -0.298502 3 F -0.298673 4 O -0.594265 5 N -0.257521 6 N -0.290881 7 N -0.499162 8 N -0.509148 9 N -0.498811 10 C 0.196427 11 C 0.273588 12 C -0.076838 13 C 0.268770 14 C -0.120708 15 C -0.309902 16 C 0.085739 17 C -0.342731 18 C 0.254428 19 C 0.235074 20 C 0.096136 21 C -0.134740 22 C -0.093590 23 C 0.079710 24 C -0.090304 25 C -0.125819 26 C -0.011472 27 C -0.163318 28 C 0.344354 29 C -0.148597 30 C -0.137656 31 C 0.304783 32 H 0.132024 33 H 0.159851 34 H 0.337127 35 H 0.135307 36 H 0.175926 37 H 0.127849 38 H 0.139696 39 H 0.138724 40 H 0.133278 41 H 0.141678 42 H 0.136108 43 H 0.139331 44 H 0.154756 45 H 0.153995 46 H 0.127602 47 H 0.122339 48 H 0.124749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.283292 2 F -0.298502 3 F -0.298673 4 O -0.257139 5 N -0.257521 6 N -0.290881 7 N -0.499162 8 N -0.509148 9 N -0.498811 10 C 0.328451 11 C 0.433439 12 C 0.231912 13 C 0.268770 14 C 0.014600 15 C 0.064787 16 C 0.085739 17 C -0.166805 18 C 0.254428 19 C 0.235074 20 C 0.096136 21 C -0.006892 22 C 0.046106 23 C 0.079710 24 C 0.048419 25 C 0.007459 26 C -0.011472 27 C -0.021640 28 C 0.344354 29 C -0.012489 30 C 0.001676 31 C 0.304783 Electronic spatial extent (au): = 99887.5814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9493 Y= 0.8835 Z= -3.1546 Tot= 11.4289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.2493 YY= -188.7428 ZZ= -231.0931 XY= -89.3940 XZ= -83.1253 YZ= -7.2630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4458 YY= 17.9523 ZZ= -24.3980 XY= -89.3940 XZ= -83.1253 YZ= -7.2630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.4498 YYY= -4962.2222 ZZZ= -3871.3667 XYY= -929.4300 XXY= -1673.7694 XXZ= -1205.2276 XZZ= -936.0755 YZZ= -1554.4892 YYZ= -1189.0265 XYZ= -516.9219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4092.6150 YYYY= -91190.4027 ZZZZ= -58506.5665 XXXY= -2157.3935 XXXZ= -2769.5705 YYYX= -10930.1126 YYYZ= -26787.9028 ZZZX= -11800.9431 ZZZY= -23823.7336 XXYY= -16088.0145 XXZZ= -10798.0131 YYZZ= -21538.8676 XXYZ= -8438.0645 YYXZ= -4616.9630 ZZXY= -5037.7902 N-N= 3.121864083636D+03 E-N=-1.044414257782D+04 KE= 1.781628905965D+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 0.001087025 -0.000603554 0.000584786 2 9 0.001406270 -0.000438745 -0.000664536 3 9 0.003134486 -0.000951403 -0.001702411 4 8 0.003678441 0.000040194 0.000904534 5 7 0.001554176 0.002264458 -0.002162196 6 7 0.000805798 0.001368195 -0.001238986 7 7 0.003017071 0.000122530 0.001353864 8 7 0.002243516 0.000186579 -0.000630460 9 7 0.001216823 -0.000630736 0.001022209 10 6 0.002623357 0.000120023 0.001742837 11 6 -0.005595508 -0.002866091 -0.000285564 12 6 -0.002911193 -0.001092865 -0.000204133 13 6 -0.002442916 0.000802585 -0.000987831 14 6 -0.000047692 0.000412254 0.000132670 15 6 0.000185166 0.000227685 -0.000194220 16 6 -0.001945148 0.000498358 0.000230918 17 6 -0.000106431 -0.000028606 -0.000126759 18 6 -0.000535750 0.000293610 -0.000076564 19 6 -0.001799059 0.001002409 -0.001674346 20 6 -0.000396128 0.000016817 -0.000274635 21 6 -0.000791878 0.000525127 0.000928954 22 6 -0.000179400 -0.000070935 0.001498100 23 6 -0.000300628 0.000159889 -0.000202710 24 6 0.001645935 -0.000578025 -0.000782347 25 6 0.000572647 -0.000094593 -0.000266561 26 6 -0.000174139 0.000231464 0.000479454 27 6 0.000587114 0.000201949 -0.000455368 28 6 -0.003771514 0.001070159 0.002285046 29 6 0.000500016 -0.000138137 -0.000325065 30 6 -0.000147079 0.000022329 0.000025332 31 6 -0.001011579 0.000328016 0.000496185 32 1 0.000364771 0.000015832 0.000256237 33 1 -0.000299618 -0.000122383 0.000349684 34 1 -0.001815918 -0.001550410 0.000664562 35 1 0.000398592 -0.000357963 0.000149830 36 1 -0.000398979 0.000171064 0.000065674 37 1 0.000229226 -0.000343400 0.000139058 38 1 -0.000545775 0.000226636 -0.000150093 39 1 -0.000134483 0.000029529 -0.000458355 40 1 0.000333564 -0.000310193 0.000099940 41 1 -0.000062525 -0.000184934 -0.000493231 42 1 -0.000388238 0.000166355 -0.000048646 43 1 0.000238656 -0.000019026 -0.000215519 44 1 0.000510401 -0.000224417 0.000519324 45 1 -0.000491231 0.000224717 -0.000363583 46 1 -0.000046192 -0.000439377 0.000071509 47 1 0.000230122 0.000352761 0.000040323 48 1 -0.000224171 -0.000035734 -0.000056914 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595508 RMS 0.001144549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843973 RMS 0.000725398 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=-8.19248980D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05527771 RMS(Int)= 0.00059845 Iteration 2 RMS(Cart)= 0.00102991 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00059 0.00000 -0.00189 -0.00188 3.28279 R2 3.25005 -0.00082 0.00000 -0.00260 -0.00260 3.24745 R3 2.56806 -0.00160 0.00000 -0.00301 -0.00301 2.56505 R4 2.53473 0.00368 0.00000 0.00645 0.00645 2.54118 R5 2.65062 0.00264 0.00000 0.00583 0.00583 2.65645 R6 1.84008 0.00141 0.00000 0.00267 0.00267 1.84275 R7 2.55446 0.00175 0.00000 0.00285 0.00285 2.55731 R8 2.54578 -0.00307 0.00000 -0.00573 -0.00574 2.54004 R9 2.72961 0.00259 0.00000 0.00662 0.00662 2.73623 R10 2.48877 0.00030 0.00000 0.00052 0.00052 2.48930 R11 2.56688 0.00014 0.00000 0.00061 0.00062 2.56749 R12 2.48499 0.00484 0.00000 0.00781 0.00781 2.49280 R13 2.45441 0.00090 0.00000 0.00141 0.00141 2.45582 R14 2.61004 0.00053 0.00000 0.00117 0.00117 2.61121 R15 2.18581 0.00171 0.00000 0.00131 0.00131 2.18713 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 -0.00061 -0.00061 2.93317 R19 2.06095 -0.00066 0.00000 -0.00189 -0.00189 2.05906 R20 2.05937 -0.00034 0.00000 -0.00096 -0.00096 2.05841 R21 2.95536 -0.00091 0.00000 -0.00342 -0.00342 2.95194 R22 2.88256 0.00070 0.00000 0.00232 0.00232 2.88488 R23 2.90065 -0.00000 0.00000 -0.00001 -0.00001 2.90064 R24 2.84695 -0.00022 0.00000 -0.00069 -0.00069 2.84627 R25 2.06457 -0.00055 0.00000 -0.00159 -0.00159 2.06297 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 0.00014 0.00014 2.06242 R29 2.57674 0.00015 0.00000 0.00026 0.00026 2.57700 R30 2.03909 0.00022 0.00000 0.00062 0.00062 2.03971 R31 2.78484 -0.00014 0.00000 -0.00040 -0.00040 2.78444 R32 2.71176 -0.00094 0.00000 -0.00234 -0.00234 2.70942 R33 2.64196 0.00104 0.00000 0.00227 0.00227 2.64423 R34 2.64039 0.00126 0.00000 0.00271 0.00271 2.64310 R35 2.61446 -0.00022 0.00000 -0.00045 -0.00045 2.61401 R36 2.04912 -0.00027 0.00000 -0.00077 -0.00077 2.04835 R37 2.64078 0.00104 0.00000 0.00227 0.00227 2.64305 R38 2.04817 -0.00006 0.00000 -0.00017 -0.00017 2.04800 R39 2.63924 0.00084 0.00000 0.00181 0.00181 2.64105 R40 2.61636 -0.00036 0.00000 -0.00075 -0.00075 2.61561 R41 2.04822 0.00004 0.00000 0.00012 0.00012 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 2.04312 R47 2.61453 -0.00018 0.00000 -0.00042 -0.00042 2.61411 R48 2.62480 -0.00024 0.00000 -0.00054 -0.00054 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 2.04717 A1 1.56052 0.00035 0.00000 0.00087 0.00087 1.56140 A2 1.87404 -0.00181 0.00000 -0.01126 -0.01126 1.86278 A3 1.90944 -0.00045 0.00000 -0.00266 -0.00266 1.90678 A4 2.10201 0.00172 0.00000 0.00733 0.00733 2.10934 A5 2.27093 -0.00128 0.00000 -0.00465 -0.00465 2.26628 A6 1.78823 0.00225 0.00000 0.00830 0.00831 1.79653 A7 1.78706 0.00085 0.00000 0.00527 0.00527 1.79233 A8 1.96226 -0.00100 0.00000 -0.00346 -0.00345 1.95881 A9 2.01023 -0.00230 0.00000 -0.00947 -0.00947 2.00077 A10 2.12337 0.00113 0.00000 0.00459 0.00459 2.12796 A11 2.14956 0.00117 0.00000 0.00489 0.00489 2.15444 A12 1.92981 -0.00035 0.00000 -0.00144 -0.00144 1.92836 A13 2.14564 -0.00021 0.00000 -0.00171 -0.00171 2.14393 A14 2.20772 0.00057 0.00000 0.00313 0.00314 2.21086 A15 1.96745 -0.00098 0.00000 -0.00404 -0.00404 1.96341 A16 1.90700 -0.00014 0.00000 -0.00408 -0.00408 1.90291 A17 1.84983 0.00077 0.00000 0.00732 0.00732 1.85715 A18 1.92221 0.00064 0.00000 0.00230 0.00228 1.92449 A19 1.91647 0.00009 0.00000 0.00175 0.00175 1.91822 A20 1.89859 -0.00038 0.00000 -0.00317 -0.00316 1.89543 A21 1.92119 0.00000 0.00000 -0.00365 -0.00370 1.91749 A22 1.92370 -0.00082 0.00000 -0.00856 -0.00861 1.91509 A23 1.86440 0.00067 0.00000 0.00902 0.00905 1.87345 A24 1.91516 -0.00006 0.00000 -0.00373 -0.00377 1.91139 A25 1.91163 -0.00040 0.00000 0.00047 0.00048 1.91211 A26 1.92723 0.00062 0.00000 0.00678 0.00679 1.93402 A27 1.94406 0.00054 0.00000 0.00108 0.00105 1.94512 A28 1.93430 -0.00148 0.00000 -0.01152 -0.01152 1.92279 A29 1.88282 0.00044 0.00000 0.00526 0.00527 1.88809 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 0.00400 0.00402 1.89264 A33 1.91899 0.00045 0.00000 0.00359 0.00358 1.92257 A34 1.93020 -0.00043 0.00000 -0.00391 -0.00391 1.92629 A35 1.93257 0.00009 0.00000 0.00102 0.00101 1.93358 A36 1.89841 -0.00011 0.00000 -0.00152 -0.00151 1.89690 A37 1.89325 -0.00002 0.00000 0.00224 0.00223 1.89548 A38 1.88953 0.00001 0.00000 -0.00143 -0.00143 1.88809 A39 1.98287 0.00032 0.00000 0.00150 0.00149 1.98436 A40 2.13324 0.00120 0.00000 0.00478 0.00476 2.13800 A41 2.16676 -0.00151 0.00000 -0.00602 -0.00604 2.16072 A42 1.92869 -0.00017 0.00000 -0.00105 -0.00105 1.92764 A43 2.11296 -0.00029 0.00000 -0.00175 -0.00175 2.11121 A44 2.24124 0.00046 0.00000 0.00289 0.00289 2.24413 A45 1.99036 0.00050 0.00000 0.00214 0.00214 1.99251 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 0.00212 0.00212 2.07715 A51 2.10851 -0.00032 0.00000 -0.00127 -0.00127 2.10725 A52 2.09567 0.00045 0.00000 0.00248 0.00248 2.09815 A53 2.07882 -0.00013 0.00000 -0.00116 -0.00116 2.07766 A54 2.09188 -0.00057 0.00000 -0.00238 -0.00238 2.08950 A55 2.10216 -0.00033 0.00000 -0.00265 -0.00265 2.09951 A56 2.08910 0.00090 0.00000 0.00504 0.00504 2.09414 A57 2.09458 -0.00043 0.00000 -0.00178 -0.00178 2.09280 A58 2.09797 -0.00080 0.00000 -0.00327 -0.00327 2.09470 A59 2.09063 0.00123 0.00000 0.00505 0.00505 2.09569 A60 2.09347 -0.00088 0.00000 -0.00385 -0.00385 2.08962 A61 2.08903 0.00092 0.00000 0.00492 0.00491 2.09395 A62 2.10068 -0.00004 0.00000 -0.00107 -0.00107 2.09961 A63 2.10678 0.00005 0.00000 0.00034 0.00034 2.10712 A64 2.08043 0.00043 0.00000 0.00267 0.00267 2.08310 A65 2.09596 -0.00048 0.00000 -0.00302 -0.00302 2.09294 A66 2.10358 0.00095 0.00000 0.00370 0.00370 2.10728 A67 2.13583 -0.00032 0.00000 -0.00134 -0.00134 2.13449 A68 2.04359 -0.00062 0.00000 -0.00232 -0.00232 2.04127 A69 2.09236 0.00003 0.00000 0.00023 0.00022 2.09259 A70 2.08746 0.00038 0.00000 0.00235 0.00234 2.08981 A71 2.10334 -0.00041 0.00000 -0.00254 -0.00255 2.10079 A72 2.07182 -0.00062 0.00000 -0.00244 -0.00244 2.06938 A73 2.07422 0.00013 0.00000 0.00057 0.00057 2.07479 A74 2.13715 0.00049 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 0.00352 0.00352 2.09776 A77 2.12480 -0.00025 0.00000 -0.00181 -0.00181 2.12298 A78 2.07865 0.00007 0.00000 0.00028 0.00028 2.07893 A79 2.12529 -0.00034 0.00000 -0.00206 -0.00206 2.12322 A80 2.07925 0.00028 0.00000 0.00178 0.00178 2.08103 A81 2.07981 -0.00044 0.00000 -0.00182 -0.00182 2.07799 A82 2.05290 0.00005 0.00000 0.00016 0.00016 2.05305 A83 2.15047 0.00039 0.00000 0.00165 0.00165 2.15213 A84 3.13959 0.00013 0.00000 0.00748 0.00748 3.14707 A85 3.14457 -0.00015 0.00000 -0.00875 -0.00875 3.13582 D1 -0.00123 -0.00003 0.00000 -0.00285 -0.00286 -0.00409 D2 3.11466 0.00009 0.00000 0.00799 0.00803 3.12269 D3 0.00742 0.00002 0.00000 0.00174 0.00174 0.00916 D4 -3.11022 -0.00007 0.00000 -0.00225 -0.00224 -3.11246 D5 1.17304 0.00087 0.00000 0.05467 0.05469 1.22772 D6 -0.94187 0.00148 0.00000 0.06727 0.06724 -0.87462 D7 -3.03606 0.00079 0.00000 0.05850 0.05851 -2.97755 D8 0.00367 0.00000 0.00000 -0.00022 -0.00022 0.00345 D9 3.10638 -0.00003 0.00000 0.00017 0.00017 3.10655 D10 -0.00550 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-0.00177 0.00959 D29 3.13798 0.00003 0.00000 0.00096 0.00097 3.13895 D30 0.87194 0.00098 0.00000 0.06386 0.06386 0.93581 D31 2.99195 -0.00009 0.00000 0.04844 0.04844 3.04039 D32 -1.17297 0.00039 0.00000 0.05476 0.05476 -1.11822 D33 3.00668 0.00058 0.00000 0.05745 0.05745 3.06412 D34 -1.15650 -0.00048 0.00000 0.04203 0.04202 -1.11448 D35 0.96176 -0.00000 0.00000 0.04834 0.04834 1.01010 D36 -1.18614 0.00057 0.00000 0.05607 0.05607 -1.13007 D37 0.93387 -0.00050 0.00000 0.04065 0.04065 0.97451 D38 3.05213 -0.00002 0.00000 0.04696 0.04696 3.09909 D39 -1.03220 -0.00052 0.00000 -0.02785 -0.02783 -1.06003 D40 1.09747 -0.00042 0.00000 -0.03383 -0.03380 1.06367 D41 -3.12107 -0.00055 0.00000 -0.03237 -0.03235 3.12976 D42 3.13249 0.00005 0.00000 -0.01536 -0.01537 3.11712 D43 -1.02102 0.00015 0.00000 -0.02134 -0.02135 -1.04237 D44 1.04362 0.00001 0.00000 -0.01988 -0.01990 1.02372 D45 1.02362 0.00018 0.00000 -0.01786 -0.01787 1.00576 D46 -3.12989 0.00028 0.00000 -0.02384 -0.02384 3.12946 D47 -1.06524 0.00015 0.00000 -0.02238 -0.02239 -1.08764 D48 -0.02402 -0.00000 0.00000 0.02419 0.02421 0.00018 D49 3.13876 -0.00003 0.00000 0.02204 0.02206 -3.12237 D50 2.05626 0.00017 0.00000 0.02528 0.02528 2.08155 D51 -1.06414 0.00015 0.00000 0.02313 0.02313 -1.04100 D52 -2.11596 0.00024 0.00000 0.02527 0.02525 -2.09071 D53 1.04683 0.00021 0.00000 0.02312 0.02310 1.06993 D54 0.99416 -0.00038 0.00000 0.00222 0.00222 0.99638 D55 3.09096 -0.00050 0.00000 0.00016 0.00015 3.09111 D56 -1.09771 -0.00071 0.00000 -0.00353 -0.00353 -1.10125 D57 -1.15008 0.00071 0.00000 0.01537 0.01538 -1.13469 D58 0.94672 0.00059 0.00000 0.01331 0.01331 0.96003 D59 3.04123 0.00039 0.00000 0.00962 0.00962 3.05086 D60 3.07053 0.00019 0.00000 0.00967 0.00967 3.08021 D61 -1.11585 0.00007 0.00000 0.00761 0.00760 -1.10825 D62 0.97866 -0.00013 0.00000 0.00392 0.00392 0.98258 D63 2.37697 0.00009 0.00000 0.02715 0.02714 2.40411 D64 -0.79307 0.00025 0.00000 0.03928 0.03927 -0.75379 D65 -1.75618 0.00018 0.00000 0.02151 0.02151 -1.73467 D66 1.35696 0.00035 0.00000 0.03365 0.03365 1.39061 D67 0.31586 0.00018 0.00000 0.02496 0.02496 0.34082 D68 -2.85418 0.00035 0.00000 0.03710 0.03710 -2.81709 D69 -0.01204 -0.00002 0.00000 -0.00042 -0.00042 -0.01247 D70 -3.13743 -0.00006 0.00000 -0.00339 -0.00339 -3.14082 D71 3.10336 0.00007 0.00000 0.00385 0.00386 3.10722 D72 -0.02203 0.00002 0.00000 0.00088 0.00089 -0.02114 D73 2.84289 -0.00002 0.00000 -0.00043 -0.00043 2.84246 D74 -0.30290 0.00002 0.00000 0.00151 0.00151 -0.30139 D75 -0.31570 0.00003 0.00000 0.00271 0.00271 -0.31299 D76 2.82169 0.00007 0.00000 0.00464 0.00464 2.82633 D77 3.12498 0.00006 0.00000 0.00279 0.00279 3.12777 D78 -0.03731 0.00013 0.00000 0.00590 0.00591 -0.03141 D79 -0.01245 0.00002 0.00000 0.00088 0.00088 -0.01157 D80 3.10844 0.00009 0.00000 0.00399 0.00399 3.11243 D81 -3.12799 -0.00006 0.00000 -0.00312 -0.00312 -3.13111 D82 0.00774 -0.00010 0.00000 -0.00476 -0.00476 0.00298 D83 0.00950 -0.00003 0.00000 -0.00124 -0.00123 0.00827 D84 -3.13796 -0.00007 0.00000 -0.00288 -0.00288 -3.14084 D85 0.00644 0.00001 0.00000 0.00045 0.00045 0.00690 D86 3.13831 0.00003 0.00000 0.00127 0.00127 3.13958 D87 -3.11464 -0.00007 0.00000 -0.00267 -0.00267 -3.11731 D88 0.01723 -0.00004 0.00000 -0.00185 -0.00185 0.01537 D89 3.14143 -0.00004 0.00000 -0.00155 -0.00155 3.13988 D90 0.00265 -0.00003 0.00000 -0.00146 -0.00146 0.00120 D91 0.00949 -0.00005 0.00000 -0.00232 -0.00232 0.00717 D92 -3.12929 -0.00005 0.00000 -0.00223 -0.00223 -3.13152 D93 3.13886 0.00003 0.00000 0.00120 0.00120 3.14005 D94 -0.00076 0.00006 0.00000 0.00282 0.00282 0.00206 D95 -0.00556 0.00002 0.00000 0.00111 0.00111 -0.00445 D96 3.13800 0.00006 0.00000 0.00273 0.00274 3.14074 D97 -0.00059 0.00001 0.00000 0.00025 0.00025 -0.00035 D98 -3.13627 0.00004 0.00000 0.00188 0.00188 -3.13439 D99 3.13901 -0.00003 0.00000 -0.00138 -0.00138 3.13763 D100 0.00334 0.00001 0.00000 0.00026 0.00026 0.00359 D101 -3.12329 -0.00003 0.00000 -0.00184 -0.00184 -3.12513 D102 0.01154 0.00012 0.00000 0.00457 0.00457 0.01611 D103 -0.00180 -0.00000 0.00000 0.00021 0.00021 -0.00160 D104 3.13303 0.00015 0.00000 0.00661 0.00662 3.13965 D105 -0.01582 0.00009 0.00000 0.00388 0.00388 -0.01194 D106 3.12174 0.00005 0.00000 0.00195 0.00195 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 -0.00017 0.00162 D111 0.00849 -0.00018 0.00000 -0.00785 -0.00785 0.00064 D112 -3.13298 -0.00015 0.00000 -0.00665 -0.00664 -3.13962 D113 3.14122 0.00003 0.00000 0.00131 0.00131 -3.14065 D114 -0.00179 0.00005 0.00000 0.00186 0.00186 0.00007 D115 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00039 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 -0.00082 -0.00082 3.14117 D119 -3.14083 -0.00002 0.00000 -0.00064 -0.00064 -3.14147 D120 0.00184 -0.00003 0.00000 -0.00138 -0.00138 0.00047 D121 3.13822 -0.00004 0.00000 -0.00177 -0.00177 3.13645 D122 0.00060 0.00000 0.00000 0.00014 0.00014 0.00073 D123 -0.00442 -0.00002 0.00000 -0.00106 -0.00106 -0.00548 D124 3.14114 0.00002 0.00000 0.00085 0.00085 -3.14120 Item Value Threshold Converged? Maximum Force 0.004844 0.000002 NO RMS Force 0.000725 0.000001 NO Maximum Displacement 0.225802 0.000006 NO RMS Displacement 0.055262 0.000004 NO Predicted change in Energy=-4.312661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998311 7.884533 6.660200 2 9 0 -1.966762 10.865759 2.833453 3 9 0 2.366171 9.356449 -0.044424 4 8 0 1.046855 8.387603 4.476478 5 7 0 1.110481 11.165078 5.106557 6 7 0 2.110771 10.884218 5.973666 7 7 0 2.725407 12.545276 4.582133 8 7 0 -0.500712 7.384659 6.477652 9 7 0 3.815102 4.333195 11.972852 10 6 0 3.052873 11.735394 5.622715 11 6 0 1.500291 12.155901 4.286183 12 6 0 -0.123109 10.407142 5.125114 13 6 0 -0.078278 9.176527 4.180237 14 6 0 -1.378541 8.330392 4.363360 15 6 0 -1.396287 7.117866 3.422327 16 6 0 -1.495363 7.859865 5.789379 17 6 0 -2.201981 7.202339 8.021684 18 6 0 -0.878849 7.010599 7.752973 19 6 0 3.018031 4.785368 11.265928 20 6 0 0.126501 6.446472 8.670644 21 6 0 -0.107101 6.386127 10.048951 22 6 0 0.834749 5.840250 10.902406 23 6 0 2.038074 5.350092 10.384766 24 6 0 2.287000 5.413569 9.010994 25 6 0 1.336001 5.958290 8.165612 26 6 0 0.063647 9.646947 2.734862 27 6 0 1.168328 9.277455 1.971130 28 6 0 1.289048 9.729875 0.668784 29 6 0 0.346742 10.550657 0.075506 30 6 0 -0.759182 10.928196 0.825764 31 6 0 -0.877090 10.473346 2.125593 32 1 0 4.004110 11.778484 6.134842 33 1 0 0.865839 12.556765 3.508915 34 1 0 0.877012 7.969897 5.341104 35 1 0 -2.234976 8.969183 4.139246 36 1 0 -2.746735 6.966830 8.923246 37 1 0 -1.026084 6.783395 10.464377 38 1 0 0.647148 5.798839 11.968995 39 1 0 3.220446 5.033943 8.611659 40 1 0 1.522842 6.002905 7.099978 41 1 0 1.927425 8.638275 2.400268 42 1 0 0.480329 10.883288 -0.946685 43 1 0 -1.531010 11.569477 0.417576 44 1 0 -0.947860 11.064062 4.850366 45 1 0 -0.267604 10.079735 6.153910 46 1 0 -0.513024 6.499296 3.589414 47 1 0 -2.286582 6.511664 3.600425 48 1 0 -1.405144 7.437534 2.378845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959414 0.000000 3 F 8.711841 5.416133 0.000000 4 O 4.624401 4.233517 4.808098 0.000000 5 N 5.482513 3.837449 5.601830 2.848756 0.000000 6 N 5.964239 5.146606 6.214234 3.099447 1.353271 7 N 7.668235 5.281582 5.630515 4.484969 2.188139 8 N 2.553664 5.248575 7.392188 2.721315 4.332137 9 N 9.341245 12.634593 13.105243 8.960862 10.056620 10 C 7.247229 5.808010 6.184448 4.067637 2.089155 11 C 6.642135 3.974335 5.228846 3.800247 1.344133 12 C 4.121508 2.976759 5.833060 2.422411 1.447948 13 C 4.043026 2.869443 4.884205 1.405732 2.495106 14 C 2.845684 3.019056 5.874029 2.428706 3.844868 15 C 3.692977 3.836524 5.584416 2.948289 5.049796 16 C 1.737178 4.242065 7.154332 2.909482 4.263930 17 C 1.718478 6.355604 9.516842 4.952602 5.930739 18 C 2.539691 6.344090 8.765418 4.042263 5.312311 19 C 8.186204 11.529352 12.216537 7.934625 9.070684 20 C 3.984263 7.614765 9.457087 4.712332 5.994679 21 C 4.699782 8.694185 10.808150 6.032411 6.981987 22 C 6.071882 9.910207 11.599224 6.915674 7.875385 23 C 6.757289 10.172690 11.177054 6.716908 7.907843 24 C 6.290183 9.272695 9.876900 5.562794 7.050439 25 C 4.976237 7.963881 8.945022 4.426610 6.043122 26 C 5.281095 2.370186 3.620834 2.363445 3.004250 27 C 6.425612 3.618715 2.345959 2.661458 3.660241 28 C 7.594985 4.071402 1.344733 4.044612 4.667496 29 C 7.852120 3.613566 2.349172 4.953536 5.125650 30 C 6.951131 2.343707 3.604920 4.800426 4.677279 31 C 5.635973 1.357365 4.058962 3.684908 3.648983 32 H 8.029492 6.883570 6.836111 4.795164 3.131569 33 H 6.833154 3.367399 5.011909 4.283789 2.132862 34 H 4.094561 4.770888 5.757085 0.975142 3.212274 35 H 2.848571 2.318196 6.230860 3.349981 4.117004 36 H 2.454963 7.272934 10.595810 6.015286 6.860795 37 H 4.424245 8.705260 11.338558 6.536474 7.243638 38 H 6.769253 10.768673 12.646496 7.937208 8.723775 39 H 7.113859 9.711069 9.712961 5.750762 7.370788 40 H 4.916782 7.350368 7.937250 3.577164 5.549036 41 H 6.555762 4.507108 2.585496 2.269116 3.791587 42 H 8.885841 4.503111 2.588766 5.996673 6.092473 43 H 7.396089 2.553734 4.505437 5.765795 5.396995 44 H 4.193954 2.268352 6.152862 3.358885 2.076681 45 H 3.540057 3.811877 6.773423 2.721192 2.043046 46 H 4.186318 4.663778 5.445903 2.604959 5.167883 47 H 3.428345 4.432682 6.559408 3.924081 5.955059 48 H 4.589988 3.503543 4.876195 3.363776 5.259597 6 7 8 9 10 6 N 0.000000 7 N 2.252389 0.000000 8 N 4.395538 6.374387 0.000000 9 N 9.044936 11.101731 7.624625 0.000000 10 C 1.317279 1.358658 5.682234 9.782525 0.000000 11 C 2.199423 1.319132 5.618834 11.208833 2.091328 12 C 2.436772 3.602845 3.332768 9.964629 3.478321 13 C 3.305228 4.401209 2.944037 9.967001 4.293326 14 C 4.614153 5.886892 2.476939 10.042703 5.728651 15 C 5.744057 6.913052 3.195034 10.393481 6.779255 16 C 4.710082 6.420702 1.299566 8.881091 5.977789 17 C 6.029132 8.040935 2.304689 7.749129 7.342828 18 C 5.206600 7.326495 1.381793 6.856315 6.505392 19 C 8.125708 10.245727 6.485789 1.157377 8.952650 20 C 5.559191 7.788816 2.466335 5.382963 6.769507 21 C 6.462177 8.708865 3.729099 4.826966 7.628347 22 C 7.166751 9.406264 4.873100 3.507075 8.218755 23 C 7.077403 9.268962 5.084333 2.591124 8.029884 24 C 6.259746 8.406441 4.251395 3.503556 7.213354 25 C 5.446986 7.626280 2.873543 4.825138 6.541323 26 C 4.026339 4.347147 4.409640 11.298223 4.651535 27 C 4.414768 4.463237 5.164989 11.466715 4.788219 28 C 5.490857 5.030299 6.515076 12.778383 5.628021 29 C 6.165335 5.472317 7.192301 13.864819 6.284766 30 C 5.894019 5.372860 6.675874 13.735926 6.180135 31 C 4.889151 4.827574 5.349960 12.517453 5.409920 32 H 2.100100 2.152662 6.302114 9.463108 1.081195 33 H 3.228354 2.147073 6.118132 12.164024 3.150542 34 H 3.227315 4.992664 1.879459 8.114065 4.358055 35 H 5.090970 6.131068 3.314594 10.929832 6.149305 36 H 6.902268 8.939164 3.346660 7.700249 8.201717 37 H 6.842740 9.048411 4.065896 5.631701 8.037529 38 H 7.996702 10.217597 5.829859 3.490566 9.016955 39 H 6.512765 8.538283 4.891510 3.484578 7.339709 40 H 5.043952 7.112547 2.528103 5.638022 6.114306 41 H 4.224577 4.545544 4.908407 10.664492 4.609007 42 H 7.109824 6.194385 8.265810 14.864012 7.106411 43 H 6.678494 6.034303 7.436312 14.644763 6.937794 44 H 3.263337 3.969740 4.047963 10.895879 4.129536 45 H 2.517210 4.184195 2.724442 9.140639 3.748192 46 H 5.638838 6.930137 3.020917 9.680223 6.653319 47 H 6.639895 7.904951 3.497125 10.586492 7.738656 48 H 6.096230 6.928561 4.197739 11.354860 6.990580 11 12 13 14 15 11 C 0.000000 12 C 2.529306 0.000000 13 C 3.373392 1.552165 0.000000 14 C 4.788334 2.543475 1.562101 0.000000 15 C 5.875219 3.916606 2.559230 1.534952 0.000000 16 C 5.448804 2.968661 2.516161 1.506179 2.482602 17 C 7.224856 4.794015 4.812925 3.915851 4.670156 18 C 6.644777 4.360423 4.254010 3.671651 4.362767 19 C 10.263778 8.898354 8.892493 8.918660 9.297787 20 C 7.328600 5.321653 5.259172 4.936295 5.505859 21 C 8.311648 6.357121 6.498382 6.141879 6.790404 22 C 9.170866 7.426378 7.559889 7.338841 7.909577 23 C 9.154286 7.609757 7.590569 7.537425 7.962124 24 C 8.270537 6.770853 6.564344 6.598830 6.906839 25 C 7.313503 5.582643 5.314174 5.239535 5.595423 26 C 3.281065 2.515170 1.526613 2.542681 3.000045 27 C 3.708789 3.590490 2.538575 3.620253 3.653361 28 C 4.360711 4.723532 3.808684 4.767019 4.649259 29 C 4.651590 5.073451 4.349447 5.127559 5.101315 30 C 4.311262 4.377271 3.845057 4.432468 4.654745 31 C 3.626442 3.093542 2.557617 3.138679 3.634602 32 H 3.135138 4.464758 5.220781 6.633280 7.631735 33 H 1.080448 2.865484 3.573239 4.861022 5.891208 34 H 4.361646 2.643304 1.927731 2.484644 3.094438 35 H 4.912125 2.738548 2.167030 1.091679 2.155168 36 H 8.152670 5.757166 5.873632 4.952153 5.666271 37 H 8.568340 6.515721 6.790864 6.303954 7.059702 38 H 10.008280 8.286643 8.520550 8.267881 8.885999 39 H 8.508288 7.225415 6.905077 7.075684 7.251630 40 H 6.765892 5.099661 4.600038 4.617824 4.825927 41 H 4.014077 3.841662 2.735114 3.857192 3.795169 42 H 5.481129 6.120261 5.432348 6.178126 6.065340 43 H 4.949626 5.049171 4.689804 5.107262 5.372478 44 H 2.739317 1.089608 2.183583 2.809913 4.220527 45 H 3.305196 1.089263 2.178765 2.738695 4.184273 46 H 6.044510 4.216831 2.775903 2.168185 1.091192 47 H 6.831403 4.709569 3.509171 2.171262 1.091707 48 H 5.860245 4.243133 2.833669 2.176282 1.091385 16 17 18 19 20 16 C 0.000000 17 C 2.432043 0.000000 18 C 2.226441 1.363688 0.000000 19 C 7.734071 6.604196 5.698964 0.000000 20 C 3.595805 2.532649 1.473462 4.225602 0.000000 21 C 4.716263 3.027299 2.501415 3.716170 1.399265 22 C 5.970872 4.401769 3.771613 2.451866 2.418653 23 C 6.316781 5.195483 4.265215 1.433763 2.791841 24 C 5.538000 4.932483 3.762410 2.452299 2.418778 25 C 4.156812 3.753090 2.486601 3.717114 1.398667 26 C 3.867073 6.249773 5.746309 10.253898 6.743923 27 C 4.866604 7.230096 6.539057 10.487780 7.347337 28 C 6.121305 8.522960 7.891766 11.821041 8.727085 29 C 6.578910 8.991605 8.542692 12.868563 9.527289 30 C 5.881674 8.230731 7.959152 12.688526 9.078129 31 C 4.542673 6.871587 6.607422 11.448616 7.749878 32 H 6.761592 7.938314 7.013869 8.729494 7.063745 33 H 5.730328 7.645029 7.198327 11.189182 8.032792 34 H 2.416862 4.153896 3.133754 7.058947 3.737637 35 H 2.121451 4.265695 4.328297 9.792242 5.698616 36 H 3.490639 1.079368 2.204643 6.593896 2.930881 37 H 4.820230 2.743173 2.724888 4.581427 2.158575 38 H 6.857538 5.066420 4.644553 2.672548 3.401414 39 H 6.179803 5.869645 4.631278 2.673557 3.401649 40 H 3.778297 4.020259 2.685139 4.590548 2.147909 41 H 4.879290 7.121391 6.259069 9.728013 6.882219 42 H 7.643232 10.058618 9.619206 13.884253 10.597337 43 H 6.528304 8.794575 8.661219 13.579568 9.854220 44 H 3.383546 5.151988 4.986025 9.813752 6.088589 45 H 2.562830 3.938248 3.514287 8.059681 4.437327 46 H 2.766945 4.794983 4.210758 8.621762 5.121590 47 H 2.689831 4.475681 4.412969 9.480452 5.615545 48 H 3.437768 5.703674 5.416688 10.275150 6.550945 21 22 23 24 25 21 C 0.000000 22 C 1.383274 0.000000 23 C 2.405809 1.398642 0.000000 24 C 2.784771 2.422505 1.397585 0.000000 25 C 2.410924 2.784821 2.405714 1.384122 0.000000 26 C 8.009869 9.044021 8.993462 7.890160 6.687161 27 C 8.673966 9.575664 9.325766 8.108065 7.029692 28 C 10.055716 10.957308 10.683812 9.445574 8.392228 29 C 10.817528 11.817269 11.669933 10.487956 9.355121 30 C 10.301591 11.400286 11.415533 10.329004 9.108409 31 C 8.948623 10.071168 10.146914 9.111617 7.859092 32 H 7.829421 8.248462 7.953073 7.192556 6.716955 33 H 9.044084 9.988806 10.029337 9.127860 8.089854 34 H 5.063658 5.955272 5.800860 4.689454 3.497868 35 H 6.791514 8.059390 8.388284 7.538209 6.166764 36 H 2.927814 4.244206 5.257783 5.268663 4.273159 37 H 1.083942 2.131688 3.383750 3.868498 3.397730 38 H 2.144846 1.083753 2.155418 3.404015 3.868548 39 H 3.868693 3.404292 2.154498 1.083930 2.145813 40 H 3.391167 3.867607 3.388430 2.140849 1.082809 41 H 8.228841 9.017163 8.635774 7.364083 6.385240 42 H 11.894265 12.882499 12.706085 11.503793 10.393350 43 H 11.029870 12.180005 12.278599 11.239183 9.986853 44 H 7.043809 8.191037 8.496754 7.726786 6.501983 45 H 5.370275 6.460389 6.751727 6.038380 4.858477 46 H 6.473269 7.465299 7.348849 6.197780 4.965196 47 H 6.808039 7.969469 8.128910 7.169221 5.854080 48 H 7.849898 8.956535 8.961469 7.855811 6.571811 26 27 28 29 30 26 C 0.000000 27 C 1.392886 0.000000 28 C 2.403573 1.383966 0.000000 29 C 2.822943 2.426817 1.383330 0.000000 30 C 2.441987 2.784260 2.378205 1.388701 0.000000 31 C 1.392526 2.374394 2.714257 2.388848 1.382152 32 H 5.624105 5.624349 6.437868 7.183276 7.183192 33 H 3.116040 3.634577 4.029485 4.010266 3.534435 34 H 3.204147 3.626471 5.009777 5.887956 5.640652 35 H 2.777648 4.047003 5.004148 5.067574 4.122482 36 H 7.305982 8.306541 9.594691 10.034735 9.231034 37 H 8.314616 9.119815 10.487861 11.135778 10.495402 38 H 10.020859 10.598570 11.981646 12.811132 12.347455 39 H 8.110606 8.143415 9.427160 10.562113 10.545133 40 H 5.870480 6.095362 7.436748 8.450353 8.296498 41 H 2.145470 1.081175 2.144098 3.400042 3.865315 42 H 3.905886 3.400836 2.143391 1.083219 2.163327 43 H 3.407179 3.866953 3.376384 2.163553 1.083318 44 H 2.739839 3.995024 4.926402 4.973819 4.031312 45 H 3.462213 4.494575 5.712458 6.127494 5.417626 46 H 3.312177 3.628216 4.713192 5.431415 5.226232 47 H 4.012826 4.715994 5.633518 5.972680 5.434836 48 H 2.676865 3.189718 3.929097 4.250413 3.874796 31 32 33 34 35 31 C 0.000000 32 H 6.450083 0.000000 33 H 3.048281 4.165328 0.000000 34 H 4.436625 4.991402 4.939271 0.000000 35 H 2.856774 7.127466 4.783629 3.482457 0.000000 36 H 7.873964 8.746491 8.579804 5.193210 5.211331 37 H 9.119938 8.306542 9.235238 5.592628 6.800469 38 H 11.003040 9.003482 10.830066 6.978200 8.925396 39 H 9.404572 7.227557 9.390156 4.980767 8.077762 40 H 7.105563 6.359676 7.502030 2.716577 5.629027 41 H 3.362772 5.302884 4.208400 3.193526 4.523177 42 H 3.383715 7.960303 4.775093 6.941289 6.074814 43 H 2.132237 7.960425 4.034352 6.557185 4.594335 44 H 2.788969 5.165489 2.705024 3.625581 2.559468 45 H 4.093134 4.597135 3.796889 2.534209 3.027004 46 H 4.250693 7.399563 6.212944 2.676432 3.060682 47 H 4.456088 8.586935 6.818311 3.894192 2.516424 48 H 3.091785 7.887419 5.713225 3.777118 2.476607 36 37 38 39 40 36 H 0.000000 37 H 2.317190 0.000000 38 H 4.707359 2.456203 0.000000 39 H 6.280158 4.952390 4.298678 0.000000 40 H 4.741597 4.292478 4.951343 2.471018 0.000000 41 H 8.196996 8.785992 10.062904 7.296882 5.403345 42 H 11.098113 12.218459 13.881435 11.536248 9.468567 43 H 9.747244 11.140006 13.095034 11.507934 9.217767 44 H 6.050752 7.060265 8.996749 8.239201 6.064687 45 H 4.848246 5.479167 7.278602 6.608104 4.552063 46 H 5.801536 6.899932 8.488464 6.427209 4.088425 47 H 5.362028 6.984020 8.896508 7.591014 5.197829 48 H 6.697060 8.120801 9.943249 8.125350 5.737627 41 42 43 44 45 41 H 0.000000 42 H 4.282086 0.000000 43 H 4.948110 2.525382 0.000000 44 H 4.489397 5.973124 4.499459 0.000000 45 H 4.581025 7.184953 6.059790 1.769428 0.000000 46 H 3.456167 6.386104 6.066596 4.755646 4.410943 47 H 4.870390 6.887895 6.023527 4.907021 4.829874 48 H 3.542351 5.146589 4.575519 4.412395 4.746192 46 47 48 46 H 0.000000 47 H 1.773635 0.000000 48 H 1.772468 1.768170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300535 0.0731475 0.0658454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1988330044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= 0.045227 -0.016584 0.020857 Rot= 0.999999 0.000623 0.000473 -0.000864 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2270 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3107 754. Error on total polarization charges = 0.01088 SCF Done: E(RCAM-B3LYP) = -1794.77801152 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 0.001022617 -0.000462241 -0.000517713 2 9 -0.000058611 -0.000615097 -0.000212790 3 9 0.000884204 -0.000325971 -0.000493655 4 8 0.002859522 0.002576996 -0.003627521 5 7 0.002762084 0.000756158 0.000931398 6 7 -0.000392228 -0.001260204 0.001319214 7 7 0.000892332 0.001445364 -0.000516657 8 7 -0.001166109 -0.001160805 0.001550585 9 7 -0.000181366 -0.000206796 0.000206118 10 6 -0.002446666 -0.000092224 -0.001671293 11 6 -0.000251027 -0.000591610 0.000577408 12 6 -0.000526225 -0.000143067 -0.000547400 13 6 -0.000269307 0.000260482 0.000061420 14 6 0.000650256 -0.000039850 -0.000581437 15 6 -0.000335940 -0.000002355 -0.000113550 16 6 -0.002824823 0.001223476 0.000097151 17 6 0.000489478 0.000050592 -0.000244559 18 6 0.000170016 -0.000291414 0.000890211 19 6 0.000539573 0.000334681 -0.000327566 20 6 0.000195539 -0.000096334 -0.000014131 21 6 -0.000125516 0.000105064 -0.000279591 22 6 0.000406677 -0.000203642 0.000040428 23 6 -0.000597328 -0.000006754 0.000159241 24 6 0.000333253 -0.000198553 0.000229032 25 6 -0.000451964 0.000265776 0.000107700 26 6 0.000003182 -0.000435332 0.000369986 27 6 -0.000109870 -0.000197295 0.000121944 28 6 -0.001307594 0.000482556 0.000930160 29 6 0.000495730 -0.000161096 -0.000331309 30 6 -0.000093002 -0.000001663 0.000110474 31 6 -0.000502477 0.000002646 0.000259893 32 1 -0.000203603 -0.000060911 -0.000078015 33 1 0.000340788 0.000256720 0.000065539 34 1 -0.000520069 -0.001519121 0.001768391 35 1 -0.000177130 0.000175287 -0.000138575 36 1 -0.000015176 0.000050267 -0.000105495 37 1 0.000020984 -0.000042916 -0.000026654 38 1 0.000007185 -0.000003787 -0.000082604 39 1 -0.000097691 0.000025255 0.000040955 40 1 0.000084063 -0.000149924 0.000027390 41 1 0.000108199 -0.000100611 0.000062700 42 1 -0.000126892 0.000040202 0.000046435 43 1 0.000029068 0.000002354 -0.000051925 44 1 0.000427259 0.000323086 0.000061898 45 1 0.000216427 0.000050309 -0.000166742 46 1 -0.000034500 -0.000001311 0.000010853 47 1 -0.000085059 -0.000096157 -0.000006764 48 1 -0.000038262 0.000039771 0.000089421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627521 RMS 0.000773051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003295726 RMS 0.000655365 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= -2.07D-04 DEPred=-4.31D-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 0.00695 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 0.06662 0.07263 0.09537 0.12730 Eigenvalues --- 0.15366 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 0.18959 0.21983 0.22122 Eigenvalues --- 0.22368 0.22855 0.23419 0.23522 0.23649 Eigenvalues --- 0.23815 0.24329 0.24515 0.24718 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26115 0.27419 0.28968 0.29296 Eigenvalues --- 0.30551 0.31114 0.32760 0.34144 0.34542 Eigenvalues --- 0.34658 0.34685 0.34715 0.34822 0.35078 Eigenvalues --- 0.35399 0.35477 0.35533 0.35554 0.35582 Eigenvalues --- 0.35625 0.35648 0.35845 0.35909 0.36063 Eigenvalues --- 0.36227 0.38257 0.40302 0.42156 0.42796 Eigenvalues --- 0.43308 0.43522 0.44355 0.46063 0.46152 Eigenvalues --- 0.46975 0.47085 0.47180 0.47219 0.47422 Eigenvalues --- 0.48242 0.48420 0.48597 0.50018 0.51663 Eigenvalues --- 0.52300 0.53270 0.54130 0.56043 0.59422 Eigenvalues --- 0.62504 0.64935 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.65476596D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92758 0.07242 Iteration 1 RMS(Cart)= 0.07908898 RMS(Int)= 0.00105133 Iteration 2 RMS(Cart)= 0.00192412 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28279 -0.00101 0.00014 -0.00326 -0.00312 3.27967 R2 3.24745 0.00012 0.00019 -0.00172 -0.00153 3.24592 R3 2.56505 -0.00024 0.00022 -0.00239 -0.00217 2.56288 R4 2.54118 0.00106 -0.00047 0.00568 0.00522 2.54639 R5 2.65645 0.00089 -0.00042 0.00532 0.00489 2.66134 R6 1.84275 0.00231 -0.00019 0.00466 0.00447 1.84722 R7 2.55731 -0.00108 -0.00021 0.00072 0.00052 2.55783 R8 2.54004 0.00013 0.00042 -0.00383 -0.00341 2.53663 R9 2.73623 0.00082 -0.00048 0.00596 0.00548 2.74171 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 2.49280 -0.00061 -0.00057 0.00484 0.00427 2.49707 R13 2.45582 0.00136 -0.00010 0.00234 0.00225 2.45807 R14 2.61121 0.00028 -0.00008 0.00120 0.00112 2.61233 R15 2.18713 0.00008 -0.00010 0.00096 0.00086 2.18799 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 0.00079 2.93395 R19 2.05906 -0.00014 0.00014 -0.00158 -0.00144 2.05762 R20 2.05841 -0.00020 0.00007 -0.00104 -0.00097 2.05744 R21 2.95194 0.00232 0.00025 0.00320 0.00345 2.95539 R22 2.88488 -0.00123 -0.00017 -0.00102 -0.00118 2.88370 R23 2.90064 0.00007 0.00000 0.00014 0.00014 2.90078 R24 2.84627 0.00207 0.00005 0.00368 0.00373 2.85000 R25 2.06297 0.00027 0.00012 -0.00061 -0.00050 2.06248 R26 2.06205 -0.00002 -0.00004 0.00038 0.00033 2.06239 R27 2.06303 0.00012 0.00008 -0.00054 -0.00046 2.06257 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 2.70942 0.00012 0.00017 -0.00144 -0.00127 2.70815 R33 2.64423 -0.00014 -0.00016 0.00139 0.00123 2.64546 R34 2.64310 -0.00017 -0.00020 0.00166 0.00146 2.64456 R35 2.61401 0.00026 0.00003 0.00002 0.00005 2.61406 R36 2.04835 -0.00004 0.00006 -0.00061 -0.00056 2.04780 R37 2.64305 -0.00034 -0.00016 0.00111 0.00094 2.64399 R38 2.04800 -0.00008 0.00001 -0.00027 -0.00025 2.04774 R39 2.64105 -0.00018 -0.00013 0.00102 0.00089 2.64194 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 0.00034 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 -0.00069 2.61463 R46 2.04312 0.00016 0.00003 0.00001 0.00004 2.04317 R47 2.61411 -0.00010 0.00003 -0.00041 -0.00039 2.61373 R48 2.62427 0.00025 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 0.00043 2.61231 R51 2.04717 -0.00000 0.00002 -0.00021 -0.00019 2.04699 A1 1.56140 0.00082 -0.00006 0.00255 0.00248 1.56388 A2 1.86278 0.00028 0.00082 -0.00674 -0.00592 1.85686 A3 1.90678 0.00095 0.00019 0.00051 0.00070 1.90748 A4 2.10934 -0.00032 -0.00053 0.00440 0.00387 2.11321 A5 2.26628 -0.00063 0.00034 -0.00472 -0.00439 2.26189 A6 1.79653 -0.00177 -0.00060 0.00097 0.00037 1.79690 A7 1.79233 -0.00158 -0.00038 -0.00053 -0.00091 1.79141 A8 1.95881 0.00114 0.00025 0.00090 0.00114 1.95995 A9 2.00077 0.00202 0.00069 -0.00096 -0.00027 2.00049 A10 2.12796 -0.00107 -0.00033 0.00014 -0.00020 2.12776 A11 2.15444 -0.00095 -0.00035 0.00081 0.00045 2.15490 A12 1.92836 0.00038 0.00010 0.00001 0.00012 1.92848 A13 2.14393 0.00021 0.00012 -0.00012 -0.00000 2.14393 A14 2.21086 -0.00059 -0.00023 0.00006 -0.00017 2.21069 A15 1.96341 0.00112 0.00029 0.00044 0.00073 1.96415 A16 1.90291 -0.00063 0.00030 -0.00409 -0.00380 1.89912 A17 1.85715 -0.00048 -0.00053 0.00169 0.00116 1.85831 A18 1.92449 0.00021 -0.00017 0.00475 0.00459 1.92908 A19 1.91822 -0.00047 -0.00013 -0.00132 -0.00145 1.91677 A20 1.89543 0.00021 0.00023 -0.00173 -0.00150 1.89393 A21 1.91749 -0.00077 0.00027 -0.00223 -0.00197 1.91552 A22 1.91509 0.00243 0.00062 0.00845 0.00908 1.92417 A23 1.87345 -0.00112 -0.00066 -0.00177 -0.00242 1.87103 A24 1.91139 -0.00033 0.00027 -0.00134 -0.00107 1.91032 A25 1.91211 0.00149 -0.00003 0.00182 0.00178 1.91389 A26 1.93402 -0.00171 -0.00049 -0.00492 -0.00541 1.92861 A27 1.94512 -0.00078 -0.00008 0.00282 0.00269 1.94780 A28 1.92279 0.00330 0.00083 0.01095 0.01176 1.93455 A29 1.88809 -0.00101 -0.00038 -0.00499 -0.00535 1.88274 A30 1.91003 -0.00116 -0.00007 0.00192 0.00177 1.91181 A31 1.90424 0.00065 -0.00003 -0.00462 -0.00466 1.89959 A32 1.89264 -0.00101 -0.00029 -0.00658 -0.00685 1.88579 A33 1.92257 0.00002 -0.00026 0.00260 0.00234 1.92491 A34 1.92629 0.00007 0.00028 -0.00246 -0.00218 1.92411 A35 1.93358 -0.00010 -0.00007 0.00027 0.00019 1.93378 A36 1.89690 -0.00003 0.00011 -0.00114 -0.00103 1.89587 A37 1.89548 0.00005 -0.00016 0.00177 0.00161 1.89709 A38 1.88809 0.00000 0.00010 -0.00108 -0.00097 1.88712 A39 1.98436 -0.00135 -0.00011 -0.00220 -0.00233 1.98203 A40 2.13800 -0.00099 -0.00034 0.00053 0.00016 2.13815 A41 2.16072 0.00234 0.00044 0.00149 0.00190 2.16262 A42 1.92764 0.00019 0.00008 -0.00058 -0.00051 1.92712 A43 2.11121 -0.00017 0.00013 -0.00162 -0.00149 2.10972 A44 2.24413 -0.00002 -0.00021 0.00220 0.00199 2.24612 A45 1.99251 -0.00079 -0.00016 -0.00063 -0.00079 1.99171 A46 2.08488 0.00061 0.00005 0.00112 0.00118 2.08605 A47 2.20573 0.00018 0.00010 -0.00047 -0.00037 2.20536 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 2.07715 -0.00017 -0.00015 0.00104 0.00089 2.07804 A51 2.10725 0.00009 0.00009 -0.00065 -0.00055 2.10669 A52 2.09815 -0.00005 -0.00018 0.00158 0.00140 2.09955 A53 2.07766 -0.00004 0.00008 -0.00090 -0.00082 2.07684 A54 2.08950 0.00004 0.00017 -0.00157 -0.00140 2.08810 A55 2.09951 -0.00003 0.00019 -0.00191 -0.00171 2.09780 A56 2.09414 -0.00002 -0.00036 0.00348 0.00311 2.09725 A57 2.09280 0.00015 0.00013 -0.00084 -0.00071 2.09209 A58 2.09470 -0.00011 0.00024 -0.00254 -0.00230 2.09239 A59 2.09569 -0.00005 -0.00037 0.00338 0.00301 2.09870 A60 2.08962 0.00001 0.00028 -0.00267 -0.00239 2.08723 A61 2.09395 -0.00001 -0.00036 0.00340 0.00305 2.09699 A62 2.09961 0.00000 0.00008 -0.00073 -0.00066 2.09895 A63 2.10712 0.00008 -0.00002 0.00048 0.00046 2.10757 A64 2.08310 0.00011 -0.00019 0.00231 0.00212 2.08522 A65 2.09294 -0.00019 0.00022 -0.00281 -0.00259 2.09035 A66 2.10728 -0.00040 -0.00027 0.00164 0.00136 2.10864 A67 2.13449 0.00004 0.00010 -0.00076 -0.00068 2.13381 A68 2.04127 0.00037 0.00017 -0.00070 -0.00055 2.04072 A69 2.09259 -0.00019 -0.00002 -0.00052 -0.00053 2.09205 A70 2.08981 0.00010 -0.00017 0.00195 0.00178 2.09159 A71 2.10079 0.00010 0.00018 -0.00144 -0.00125 2.09954 A72 2.06938 -0.00022 0.00018 -0.00225 -0.00207 2.06731 A73 2.07479 -0.00001 -0.00004 0.00038 0.00034 2.07514 A74 2.13901 0.00023 -0.00013 0.00187 0.00173 2.14074 A75 2.06245 -0.00013 0.00012 -0.00144 -0.00132 2.06113 A76 2.09776 0.00020 -0.00025 0.00311 0.00285 2.10061 A77 2.12298 -0.00007 0.00013 -0.00167 -0.00154 2.12145 A78 2.07893 -0.00005 -0.00002 0.00019 0.00017 2.07910 A79 2.12322 -0.00004 0.00015 -0.00168 -0.00153 2.12170 A80 2.08103 0.00008 -0.00013 0.00149 0.00136 2.08238 A81 2.07799 -0.00006 0.00013 -0.00141 -0.00129 2.07671 A82 2.05305 0.00029 -0.00001 0.00084 0.00081 2.05387 A83 2.15213 -0.00023 -0.00012 0.00061 0.00048 2.15261 A84 3.14707 -0.00051 -0.00054 -0.01407 -0.01461 3.13247 A85 3.13582 0.00042 0.00063 0.00971 0.01035 3.14617 D1 -0.00409 0.00022 0.00021 0.00799 0.00819 0.00409 D2 3.12269 -0.00017 -0.00058 -0.00486 -0.00543 3.11727 D3 0.00916 -0.00015 -0.00013 -0.00550 -0.00563 0.00353 D4 -3.11246 -0.00007 0.00016 -0.00510 -0.00494 -3.11741 D5 1.22772 0.00033 -0.00396 0.05502 0.05106 1.27879 D6 -0.87462 -0.00032 -0.00487 0.05276 0.04790 -0.82673 D7 -2.97755 0.00103 -0.00424 0.05492 0.05069 -2.92686 D8 0.00345 -0.00007 0.00002 -0.00251 -0.00250 0.00095 D9 3.10655 0.00003 -0.00001 0.00218 0.00218 3.10874 D10 -0.00310 -0.00003 -0.00017 0.00168 0.00150 -0.00160 D11 -3.13653 0.00012 -0.00037 0.00714 0.00676 -3.12976 D12 -3.10166 -0.00016 -0.00012 -0.00385 -0.00396 -3.10561 D13 0.04810 -0.00001 -0.00032 0.00161 0.00130 0.04940 D14 -1.58079 0.00034 -0.00060 0.01391 0.01330 -1.56749 D15 2.56189 -0.00024 -0.00080 0.01046 0.00966 2.57155 D16 0.52066 0.00010 -0.00093 0.01364 0.01271 0.53337 D17 1.51347 0.00050 -0.00065 0.01987 0.01922 1.53270 D18 -0.62703 -0.00007 -0.00085 0.01642 0.01558 -0.61145 D19 -2.66826 0.00026 -0.00098 0.01961 0.01863 -2.64963 D20 -0.00279 0.00014 0.00014 0.00263 0.00277 -0.00002 D21 3.13309 0.00001 0.00003 0.00010 0.00013 3.13321 D22 0.00102 -0.00016 -0.00024 -0.00167 -0.00192 -0.00090 D23 -3.13476 -0.00002 -0.00013 0.00090 0.00078 -3.13399 D24 0.00129 0.00010 0.00024 -0.00007 0.00018 0.00147 D25 3.13433 -0.00004 0.00045 -0.00579 -0.00533 3.12900 D26 -0.00216 -0.00023 -0.00023 -0.00813 -0.00835 -0.01051 D27 -3.12873 0.00021 0.00059 0.00491 0.00550 -3.12323 D28 0.00959 0.00010 0.00013 0.00378 0.00391 0.01350 D29 3.13895 0.00011 -0.00007 0.00556 0.00549 -3.13875 D30 0.93581 -0.00128 -0.00462 0.00962 0.00500 0.94081 D31 3.04039 0.00103 -0.00351 0.01780 0.01429 3.05469 D32 -1.11822 -0.00036 -0.00397 0.01202 0.00805 -1.11017 D33 3.06412 -0.00116 -0.00416 0.00809 0.00393 3.06805 D34 -1.11448 0.00115 -0.00304 0.01627 0.01322 -1.10125 D35 1.01010 -0.00024 -0.00350 0.01048 0.00698 1.01708 D36 -1.13007 -0.00108 -0.00406 0.00810 0.00404 -1.12603 D37 0.97451 0.00123 -0.00294 0.01628 0.01334 0.98785 D38 3.09909 -0.00015 -0.00340 0.01049 0.00709 3.10618 D39 -1.06003 0.00053 0.00202 0.04516 0.04716 -1.01287 D40 1.06367 0.00080 0.00245 0.05703 0.05950 1.12317 D41 3.12976 0.00086 0.00234 0.05236 0.05471 -3.09871 D42 3.11712 0.00017 0.00111 0.04348 0.04457 -3.12150 D43 -1.04237 0.00043 0.00155 0.05535 0.05691 -0.98546 D44 1.02372 0.00049 0.00144 0.05068 0.05212 1.07584 D45 1.00576 -0.00037 0.00129 0.04524 0.04652 1.05227 D46 3.12946 -0.00010 0.00173 0.05712 0.05885 -3.09488 D47 -1.08764 -0.00005 0.00162 0.05245 0.05406 -1.03358 D48 0.00018 0.00033 -0.00175 -0.03507 -0.03682 -0.03663 D49 -3.12237 0.00008 -0.00160 -0.04690 -0.04850 3.11232 D50 2.08155 -0.00041 -0.00183 -0.03777 -0.03960 2.04195 D51 -1.04100 -0.00066 -0.00168 -0.04960 -0.05128 -1.09228 D52 -2.09071 -0.00094 -0.00183 -0.04141 -0.04324 -2.13395 D53 1.06993 -0.00119 -0.00167 -0.05324 -0.05492 1.01501 D54 0.99638 0.00138 -0.00016 0.01349 0.01333 1.00971 D55 3.09111 0.00140 -0.00001 0.01217 0.01216 3.10327 D56 -1.10125 0.00138 0.00026 0.00940 0.00965 -1.09159 D57 -1.13469 -0.00146 -0.00111 -0.00352 -0.00463 -1.13932 D58 0.96003 -0.00145 -0.00096 -0.00484 -0.00580 0.95423 D59 3.05086 -0.00147 -0.00070 -0.00761 -0.00830 3.04256 D60 3.08021 0.00006 -0.00070 0.00606 0.00536 3.08557 D61 -1.10825 0.00007 -0.00055 0.00474 0.00419 -1.10407 D62 0.98258 0.00006 -0.00028 0.00197 0.00168 0.98426 D63 2.40411 -0.00001 -0.00197 0.01151 0.00953 2.41364 D64 -0.75379 -0.00048 -0.00284 -0.00267 -0.00554 -0.75934 D65 -1.73467 0.00041 -0.00156 0.02352 0.02198 -1.71269 D66 1.39061 -0.00006 -0.00244 0.00933 0.00690 1.39752 D67 0.34082 -0.00008 -0.00181 0.01518 0.01338 0.35420 D68 -2.81709 -0.00055 -0.00269 0.00099 -0.00169 -2.81878 D69 -0.01247 0.00007 0.00003 0.00229 0.00231 -0.01015 D70 -3.14082 0.00006 0.00025 0.00035 0.00060 -3.14023 D71 3.10722 -0.00002 -0.00028 0.00179 0.00151 3.10872 D72 -0.02114 -0.00003 -0.00006 -0.00014 -0.00021 -0.02135 D73 2.84246 -0.00004 0.00003 -0.00240 -0.00237 2.84009 D74 -0.30139 -0.00004 -0.00011 -0.00114 -0.00124 -0.30264 D75 -0.31299 -0.00004 -0.00020 -0.00039 -0.00059 -0.31358 D76 2.82633 -0.00004 -0.00034 0.00088 0.00054 2.82687 D77 3.12777 0.00003 -0.00020 0.00288 0.00268 3.13045 D78 -0.03141 0.00002 -0.00043 0.00475 0.00433 -0.02708 D79 -0.01157 0.00003 -0.00006 0.00162 0.00156 -0.01001 D80 3.11243 0.00003 -0.00029 0.00350 0.00321 3.11564 D81 -3.13111 -0.00003 0.00023 -0.00298 -0.00275 -3.13386 D82 0.00298 -0.00006 0.00035 -0.00487 -0.00453 -0.00155 D83 0.00827 -0.00003 0.00009 -0.00174 -0.00165 0.00662 D84 -3.14084 -0.00006 0.00021 -0.00364 -0.00343 3.13892 D85 0.00690 -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 -0.00179 -0.00159 -3.11891 D88 0.01537 -0.00001 0.00013 -0.00153 -0.00140 0.01398 D89 3.13988 -0.00004 0.00011 -0.00223 -0.00212 3.13777 D90 0.00120 -0.00002 0.00011 -0.00172 -0.00162 -0.00042 D91 0.00717 -0.00003 0.00017 -0.00245 -0.00229 0.00488 D92 -3.13152 -0.00001 0.00016 -0.00195 -0.00179 -3.13330 D93 3.14005 0.00004 -0.00009 0.00211 0.00203 -3.14111 D94 0.00206 0.00004 -0.00020 0.00304 0.00284 0.00490 D95 -0.00445 0.00003 -0.00008 0.00161 0.00153 -0.00292 D96 3.14074 0.00002 -0.00020 0.00254 0.00234 -3.14010 D97 -0.00035 -0.00000 -0.00002 0.00013 0.00011 -0.00023 D98 -3.13439 0.00003 -0.00014 0.00202 0.00188 -3.13251 D99 3.13763 0.00001 0.00010 -0.00079 -0.00069 3.13694 D100 0.00359 0.00003 -0.00002 0.00110 0.00108 0.00467 D101 -3.12513 -0.00003 0.00013 -0.00375 -0.00363 -3.12876 D102 0.01611 -0.00012 -0.00033 -0.00207 -0.00241 0.01371 D103 -0.00160 0.00021 -0.00002 0.00746 0.00745 0.00585 D104 3.13965 0.00012 -0.00048 0.00915 0.00867 -3.13487 D105 -0.01194 -0.00025 -0.00028 -0.00221 -0.00250 -0.01444 D106 3.12369 0.00007 -0.00014 0.00522 0.00507 3.12876 D107 -3.13518 -0.00049 -0.00013 -0.01365 -0.01377 3.13424 D108 0.00046 -0.00016 0.00001 -0.00622 -0.00620 -0.00574 D109 -3.14130 -0.00008 0.00010 -0.00372 -0.00362 3.13826 D110 0.00162 -0.00011 0.00001 -0.00384 -0.00383 -0.00221 D111 0.00064 0.00001 0.00057 -0.00542 -0.00485 -0.00421 D112 -3.13962 -0.00002 0.00048 -0.00553 -0.00505 3.13851 D113 -3.14065 -0.00007 -0.00009 -0.00168 -0.00177 3.14076 D114 0.00007 0.00003 -0.00013 0.00193 0.00180 0.00187 D115 -0.00039 -0.00005 -0.00001 -0.00156 -0.00157 -0.00197 D116 3.14033 0.00005 -0.00005 0.00204 0.00200 -3.14085 D117 -0.00076 0.00009 0.00001 0.00296 0.00297 0.00221 D118 3.14117 0.00016 0.00006 0.00445 0.00451 -3.13750 D119 -3.14147 -0.00001 0.00005 -0.00070 -0.00065 3.14106 D120 0.00047 0.00006 0.00010 0.00079 0.00089 0.00135 D121 3.13645 0.00033 0.00013 0.00832 0.00845 -3.13829 D122 0.00073 0.00001 -0.00001 0.00099 0.00098 0.00171 D123 -0.00548 0.00027 0.00008 0.00686 0.00694 0.00146 D124 -3.14120 -0.00005 -0.00006 -0.00046 -0.00053 3.14146 Item Value Threshold Converged? Maximum Force 0.003296 0.000002 NO RMS Force 0.000655 0.000001 NO Maximum Displacement 0.346131 0.000006 NO RMS Displacement 0.078852 0.000004 NO Predicted change in Energy=-3.500544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984973 7.863456 6.619606 2 9 0 -2.023073 10.774679 2.880261 3 9 0 2.320315 9.539614 -0.110877 4 8 0 1.105865 8.356717 4.387405 5 7 0 1.180831 11.118876 5.097848 6 7 0 2.223062 10.811697 5.904990 7 7 0 2.756397 12.540943 4.563772 8 7 0 -0.485682 7.370225 6.481299 9 7 0 3.734459 4.378309 12.085847 10 6 0 3.140389 11.687861 5.549233 11 6 0 1.520566 12.149476 4.307728 12 6 0 -0.049136 10.350400 5.137665 13 6 0 -0.033366 9.150621 4.152377 14 6 0 -1.333152 8.302246 4.343909 15 6 0 -1.355221 7.083646 3.410722 16 6 0 -1.469235 7.844558 5.774479 17 6 0 -2.210497 7.194632 7.999188 18 6 0 -0.883246 7.003134 7.753374 19 6 0 2.960685 4.824902 11.349367 20 6 0 0.107781 6.447945 8.691948 21 6 0 -0.150053 6.399707 10.067068 22 6 0 0.778995 5.865274 10.941584 23 6 0 1.992726 5.375312 10.447228 24 6 0 2.266304 5.424443 9.077083 25 6 0 1.327316 5.957839 8.211361 26 6 0 0.062816 9.664829 2.718859 27 6 0 1.165227 9.359843 1.923775 28 6 0 1.239316 9.849102 0.631685 29 6 0 0.251187 10.641366 0.075848 30 6 0 -0.855987 10.949194 0.855552 31 6 0 -0.927132 10.459293 2.146251 32 1 0 4.114002 11.718752 6.018852 33 1 0 0.844383 12.580396 3.583940 34 1 0 0.940061 7.876770 5.222677 35 1 0 -2.187162 8.940464 4.110392 36 1 0 -2.771189 6.965866 8.892822 37 1 0 -1.077630 6.795563 10.463541 38 1 0 0.571527 5.833555 12.004683 39 1 0 3.206479 5.043175 8.695677 40 1 0 1.532665 5.989597 7.148744 41 1 0 1.958874 8.741054 2.319010 42 1 0 0.347192 11.003816 -0.940415 43 1 0 -1.664448 11.561864 0.475564 44 1 0 -0.884621 11.013399 4.918622 45 1 0 -0.153869 9.988062 6.158998 46 1 0 -0.478835 6.457174 3.585556 47 1 0 -2.251507 6.487058 3.589748 48 1 0 -1.358760 7.396303 2.365114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835616 0.000000 3 F 8.732410 5.416393 0.000000 4 O 4.686255 4.231818 4.807148 0.000000 5 N 5.501584 3.911671 5.560873 2.853046 0.000000 6 N 6.027141 5.213446 6.149660 3.094854 1.353544 7 N 7.685614 5.366305 5.572296 4.501456 2.188589 8 N 2.551247 5.188580 7.485764 2.809018 4.329386 9 N 9.336853 12.601808 13.319120 9.055565 10.039342 10 C 7.300125 5.883762 6.109365 4.072549 2.089823 11 C 6.634352 4.060186 5.193751 3.816195 1.342328 12 C 4.123127 3.028583 5.815399 2.423157 1.450848 13 C 4.056599 2.866144 4.885331 1.408321 2.498443 14 C 2.846023 2.954858 5.892708 2.440012 3.849927 15 C 3.682544 3.788290 5.651814 2.937952 5.055792 16 C 1.735529 4.155581 7.202174 2.969414 4.266361 17 C 1.717669 6.249423 9.581250 5.039214 5.942943 18 C 2.538275 6.266658 8.862448 4.137451 5.315220 19 C 8.182560 11.487535 12.408698 8.023901 9.047843 20 C 3.982889 7.552277 9.588715 4.813385 5.990541 21 C 4.697268 8.619675 10.933998 6.137247 6.981043 22 C 6.069570 9.845749 11.748759 7.019358 7.868357 23 C 6.754187 10.126145 11.354396 6.811516 7.890726 24 C 6.289983 9.242532 10.067580 5.651365 7.031296 25 C 4.976032 7.927654 9.114538 4.519546 6.029239 26 C 5.267807 2.368280 3.622070 2.362870 3.003963 27 C 6.443149 3.616889 2.346562 2.660688 3.628937 28 C 7.592273 4.068903 1.347494 4.043569 4.643528 29 C 7.810908 3.613137 2.351598 4.953748 5.129594 30 C 6.875949 2.343499 3.606910 4.800394 4.708980 31 C 5.566326 1.356217 4.060339 3.684654 3.686528 32 H 8.100596 6.957422 6.748299 4.797269 3.132346 33 H 6.791816 3.460937 5.007635 4.307366 2.130999 34 H 4.166231 4.760772 5.754733 0.977506 3.253429 35 H 2.844750 2.214609 6.204469 3.355820 4.130851 36 H 2.453341 7.156650 10.658996 6.104490 6.875157 37 H 4.422012 8.615879 11.440898 6.642611 7.251368 38 H 6.765223 10.695875 12.789837 8.042064 8.718385 39 H 7.113237 9.696259 9.927671 5.826951 7.345867 40 H 4.919389 7.332137 8.119428 3.662022 5.535292 41 H 6.611122 4.506278 2.583155 2.270153 3.739161 42 H 8.838501 4.502024 2.593306 5.997365 6.096623 43 H 7.291863 2.555550 4.506855 5.766290 5.445857 44 H 4.150539 2.346909 6.143250 3.361873 2.075894 45 H 3.569490 3.855232 6.755296 2.717860 2.046021 46 H 4.178973 4.639285 5.567791 2.600481 5.174262 47 H 3.407710 4.351925 6.626785 3.924771 5.958947 48 H 4.578591 3.481396 4.925435 3.329629 5.270190 6 7 8 9 10 6 N 0.000000 7 N 2.252467 0.000000 8 N 4.417369 6.397211 0.000000 9 N 9.048525 11.143017 7.627065 0.000000 10 C 1.317466 1.358798 5.714816 9.823940 0.000000 11 C 2.198727 1.321394 5.620558 11.215681 2.092427 12 C 2.442226 3.605391 3.298085 9.912553 3.482996 13 C 3.304889 4.409796 2.966189 9.995570 4.296686 14 C 4.623956 5.894006 2.480989 10.050651 5.738272 15 C 5.737930 6.929431 3.204164 10.415445 6.781042 16 C 4.738565 6.432559 1.300754 8.884069 6.005859 17 C 6.093051 8.065678 2.304302 7.744351 7.404280 18 C 5.250793 7.354447 1.382385 6.854432 6.557023 19 C 8.125702 10.277321 6.484921 1.157833 8.987438 20 C 5.593199 7.821869 2.467746 5.380961 6.821296 21 C 6.513081 8.743484 3.729919 4.821925 7.694311 22 C 7.205532 9.441989 4.874261 3.500740 8.279864 23 C 7.087965 9.302931 5.084366 2.590892 8.071912 24 C 6.251923 8.441252 4.254126 3.507498 7.241557 25 C 5.448086 7.660577 2.876615 4.827100 6.573227 26 C 4.016640 4.350990 4.440947 11.365242 4.644904 27 C 4.367719 4.429538 5.239762 11.605359 4.739714 28 C 5.449962 5.000884 6.583193 12.936505 5.583672 29 C 6.155989 5.479592 7.230016 13.985677 6.276988 30 C 5.915765 5.416076 6.677961 13.797400 6.208647 31 C 4.916913 4.872993 5.341335 12.550075 5.443748 32 H 2.100326 2.153219 6.346703 9.530718 1.081397 33 H 3.227433 2.148819 6.108162 12.161793 3.151291 34 H 3.274971 5.048538 1.968111 8.194572 4.412765 35 H 5.115874 6.132518 3.313893 10.931000 6.164516 36 H 6.975679 8.965287 3.347012 7.695085 8.271855 37 H 6.914064 9.083855 4.066803 5.624162 8.116445 38 H 8.044607 10.253286 5.829821 3.482595 9.085415 39 H 6.483123 8.572733 4.893944 3.494862 7.352301 40 H 5.027545 7.148408 2.534826 5.640846 6.132978 41 H 4.149290 4.484880 5.017936 10.843309 4.529237 42 H 7.100378 6.201863 8.305330 15.001815 7.098268 43 H 6.719684 6.100484 7.418098 14.681633 6.988880 44 H 3.266695 3.964381 3.984197 10.804140 4.129560 45 H 2.528378 4.187075 2.658392 9.039689 3.756763 46 H 5.625112 6.959589 3.036287 9.712285 6.656944 47 H 6.639624 7.916903 3.501313 10.604825 7.743415 48 H 6.084824 6.945209 4.207840 11.381644 6.985587 11 12 13 14 15 11 C 0.000000 12 C 2.527733 0.000000 13 C 3.381119 1.552582 0.000000 14 C 4.790218 2.544343 1.563927 0.000000 15 C 5.893844 3.919167 2.563150 1.535027 0.000000 16 C 5.442663 2.949823 2.529572 1.508154 2.485826 17 C 7.217907 4.776889 4.833606 3.918879 4.668816 18 C 6.643465 4.329188 4.277988 3.676216 4.368967 19 C 10.261968 8.841685 8.914754 8.922186 9.314024 20 C 7.329720 5.280787 5.285082 4.941677 5.516869 21 C 8.307876 6.318004 6.524164 6.146050 6.799055 22 C 9.167833 7.381574 7.585958 7.343658 7.921691 23 C 9.154545 7.557259 7.614667 7.541811 7.977441 24 C 8.278220 6.719027 6.589811 6.606116 6.926474 25 C 7.322026 5.535054 5.340474 5.247049 5.613340 26 C 3.289834 2.516577 1.525986 2.538926 3.025229 27 C 3.686672 3.575608 2.539107 3.635582 3.707390 28 C 4.345585 4.713307 3.808263 4.773988 4.701321 29 C 4.668461 5.079059 4.349871 5.118393 5.134131 30 C 4.359610 4.398414 3.844558 4.404844 4.660535 31 C 3.676946 3.119502 2.556557 3.106027 3.630033 32 H 3.136779 4.469966 5.222996 6.644504 7.628823 33 H 1.080178 2.861000 3.585655 4.860225 5.923051 34 H 4.407962 2.665442 1.927640 2.474016 3.029941 35 H 4.907540 2.759414 2.164433 1.091415 2.151613 36 H 8.143221 5.741589 5.894120 4.954440 5.663238 37 H 8.562069 6.485339 6.816713 6.307558 7.064156 38 H 10.001732 8.242757 8.545615 8.271016 8.895575 39 H 8.520324 7.171131 6.928873 7.082915 7.273471 40 H 6.783481 5.056000 4.628470 4.629076 4.848673 41 H 3.970448 3.816663 2.738248 3.889756 3.862909 42 H 5.498395 6.125935 5.432834 6.168153 6.099044 43 H 5.017478 5.080557 4.689720 5.069414 5.363321 44 H 2.729246 1.088844 2.186712 2.807460 4.235350 45 H 3.301915 1.088751 2.177695 2.743581 4.175153 46 H 6.076301 4.213181 2.788259 2.170080 1.091369 47 H 6.841564 4.708704 3.511591 2.169572 1.091465 48 H 5.887013 4.257798 2.833480 2.176468 1.091358 16 17 18 19 20 16 C 0.000000 17 C 2.433353 0.000000 18 C 2.228767 1.363338 0.000000 19 C 7.734461 6.601548 5.696636 0.000000 20 C 3.598491 2.532168 1.473530 4.223174 0.000000 21 C 4.717431 3.025469 2.500975 3.714968 1.399915 22 C 5.972526 4.400221 3.771266 2.451210 2.418862 23 C 6.317985 5.193256 4.263551 1.433091 2.790083 24 C 5.542418 4.933272 3.763527 2.450488 2.419732 25 C 4.161586 3.753771 2.487766 3.714636 1.399440 26 C 3.872645 6.257132 5.772867 10.310587 6.784405 27 C 4.905548 7.279719 6.613211 10.612782 7.443488 28 C 6.148396 8.557308 7.957592 11.961371 8.821342 29 C 6.576958 8.984385 8.571352 12.971694 9.583450 30 C 5.848989 8.183090 7.946828 12.735544 9.088410 31 C 4.504970 6.823629 6.586865 11.469910 7.746490 32 H 6.800120 8.024256 7.086474 8.790318 7.139793 33 H 5.707842 7.604812 7.174590 11.177132 8.015067 34 H 2.471887 4.254450 3.239154 7.136747 3.843186 35 H 2.117928 4.262771 4.327213 9.789839 5.698252 36 H 3.491597 1.079486 2.205461 6.593385 2.932075 37 H 4.820897 2.741474 2.725045 4.579975 2.159763 38 H 6.857425 5.063218 4.643049 2.674863 3.400992 39 H 6.184128 5.870051 4.631979 2.673972 3.402252 40 H 3.786936 4.023261 2.688766 4.587046 2.149850 41 H 4.949334 7.213841 6.374193 9.893797 7.021341 42 H 7.640034 10.048292 9.648907 14.001717 10.658129 43 H 6.475722 8.716410 8.623156 13.602136 9.838797 44 H 3.334040 5.082403 4.911013 9.717939 6.005516 45 H 2.544141 3.926738 3.461766 7.956041 4.360817 46 H 2.774366 4.798192 4.222835 8.647044 5.139985 47 H 2.688458 4.466040 4.412965 9.494282 5.621408 48 H 3.440480 5.701659 5.423471 10.294974 6.563456 21 22 23 24 25 21 C 0.000000 22 C 1.383302 0.000000 23 C 2.405288 1.399141 0.000000 24 C 2.787471 2.425445 1.398054 0.000000 25 C 2.412782 2.786277 2.404415 1.384082 0.000000 26 C 8.043787 9.086403 9.047220 7.953819 6.745985 27 C 8.763880 9.678950 9.445131 8.238299 7.150780 28 C 10.141752 11.062404 10.813293 9.589424 8.520631 29 C 10.861728 11.880818 11.761369 10.597132 9.448812 30 C 10.297971 11.412600 11.453539 10.385814 9.153598 31 C 8.934396 10.068454 10.162611 9.142438 7.882334 32 H 7.928585 8.343786 8.021817 7.237754 6.764675 33 H 9.012257 9.961529 10.016819 9.132587 8.093486 34 H 5.180559 6.064483 5.887388 4.757024 3.572744 35 H 6.788760 8.057299 8.386732 7.540808 6.169729 36 H 2.927413 4.244117 5.257464 5.271269 4.275308 37 H 1.083647 2.130966 3.382967 3.870933 3.399685 38 H 2.143725 1.083619 2.157651 3.407416 3.869878 39 H 3.871330 3.407730 2.156720 1.083866 2.145326 40 H 3.393575 3.868994 3.386592 2.139186 1.082743 41 H 8.364322 9.165752 8.797573 7.534319 6.547133 42 H 11.941933 12.952720 12.808835 11.625948 10.496549 43 H 10.997191 12.163844 12.291559 11.274079 10.009910 44 H 6.952139 8.096102 8.404322 7.645754 6.426001 45 H 5.305593 6.382847 6.653890 5.932881 4.759076 46 H 6.490101 7.486229 7.373031 6.225688 4.990951 47 H 6.810244 7.976217 8.140917 7.186836 5.869187 48 H 7.859661 8.970500 8.979834 7.879076 6.592631 26 27 28 29 30 26 C 0.000000 27 C 1.393013 0.000000 28 C 2.402999 1.383603 0.000000 29 C 2.823936 2.427468 1.383125 0.000000 30 C 2.442479 2.784320 2.377102 1.388716 0.000000 31 C 1.392498 2.374079 2.712884 2.389174 1.382377 32 H 5.614326 5.570403 6.385998 7.169477 7.207821 33 H 3.140023 3.637452 4.041256 4.051966 3.605022 34 H 3.199346 3.623943 5.005682 5.882804 5.633591 35 H 2.742894 4.024386 4.966666 5.011602 4.049815 36 H 7.309843 8.354288 9.625154 10.019136 9.172383 37 H 8.337469 9.194213 10.552617 11.156169 10.469728 38 H 10.058030 10.696350 12.079554 12.865254 12.349521 39 H 8.183194 8.286073 9.591384 10.694622 10.623194 40 H 5.940678 6.228472 7.579834 8.561950 8.361071 41 H 2.146690 1.081197 2.143035 3.399876 3.865364 42 H 3.906923 3.402266 2.144936 1.083226 2.162435 43 H 3.408013 3.866945 3.374874 2.162578 1.083219 44 H 2.748679 3.988137 4.923873 4.988079 4.063678 45 H 3.462078 4.480155 5.701882 6.131524 5.435373 46 H 3.366541 3.726922 4.814829 5.509850 5.270048 47 H 4.026508 4.764707 5.677968 5.989093 5.416083 48 H 2.700412 3.228123 3.971272 4.285219 3.892890 31 32 33 34 35 31 C 0.000000 32 H 6.480456 0.000000 33 H 3.115172 4.166730 0.000000 34 H 4.429473 5.046645 4.981838 0.000000 35 H 2.784307 7.146032 4.766186 3.485419 0.000000 36 H 7.817979 8.846213 8.531093 5.298405 5.206896 37 H 9.089713 8.422950 9.191700 5.718981 6.796629 38 H 10.992366 9.111248 10.793666 7.092683 8.920935 39 H 9.450718 7.249298 9.408457 5.022713 8.081155 40 H 7.145188 6.384604 7.524639 2.760858 5.637048 41 H 3.363217 5.215371 4.193172 3.196287 4.520888 42 H 3.383477 7.945527 4.816907 6.936397 6.015897 43 H 2.133188 8.008941 4.122335 6.549691 4.511867 44 H 2.827523 5.166648 2.688180 3.641476 2.578161 45 H 4.113652 4.607565 3.787826 2.555569 3.070591 46 H 4.276626 7.395897 6.264564 2.590113 3.059504 47 H 4.429030 8.590161 6.834716 3.844979 2.508867 48 H 3.100986 7.873023 5.763176 3.698795 2.473192 36 37 38 39 40 36 H 0.000000 37 H 2.316097 0.000000 38 H 4.705270 2.453630 0.000000 39 H 6.282366 4.954774 4.303160 0.000000 40 H 4.745321 4.295474 4.952604 2.467868 0.000000 41 H 8.290947 8.907226 10.207377 7.476143 5.574809 42 H 11.077992 12.238861 13.941216 11.685848 9.590737 43 H 9.653927 11.082493 13.066510 11.566741 9.262992 44 H 5.977954 6.969470 8.897382 8.163750 6.004606 45 H 4.843328 5.438242 7.208201 6.494505 4.451035 46 H 5.803510 6.912289 8.507283 6.457110 4.118382 47 H 5.349947 6.980129 8.899872 7.612156 5.218608 48 H 6.692623 8.125542 9.954369 8.151972 5.763876 41 42 43 44 45 41 H 0.000000 42 H 4.282694 0.000000 43 H 4.948103 2.522520 0.000000 44 H 4.472919 5.987134 4.544195 0.000000 45 H 4.556778 7.189192 6.087703 1.767440 0.000000 46 H 3.572489 6.468283 6.093898 4.764548 4.381253 47 H 4.941921 6.904833 5.983012 4.911421 4.822672 48 H 3.580109 5.181790 4.584293 4.452931 4.750003 46 47 48 46 H 0.000000 47 H 1.772928 0.000000 48 H 1.773614 1.767328 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331205 0.0727401 0.0650186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2790827077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.033788 0.004207 -0.004347 Rot= 1.000000 0.000025 0.000736 -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 3.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2794 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1373 237. Error on total polarization charges = 0.01088 SCF Done: E(RCAM-B3LYP) = -1794.77782560 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 -0.000262505 0.000662289 -0.000325963 2 9 -0.000075265 0.001304557 0.000206924 3 9 -0.000850566 0.000193550 0.000441693 4 8 -0.001306209 -0.001062799 0.001587877 5 7 0.001273504 -0.000562340 0.001386471 6 7 -0.000486581 -0.001910876 0.001308510 7 7 -0.000827700 0.000751287 -0.000894233 8 7 -0.000037071 -0.000251573 -0.001232935 9 7 -0.000337960 0.000447003 -0.000875450 10 6 -0.003213678 0.000271804 -0.001719672 11 6 0.002207657 0.001042546 0.000520690 12 6 0.001740341 0.000233033 -0.000451510 13 6 -0.001067931 0.000041899 0.000179741 14 6 0.000047119 0.000020196 0.000631058 15 6 0.000189430 0.000021760 0.000252560 16 6 0.000018498 -0.000890601 0.000271078 17 6 -0.000110090 -0.000082445 -0.000261381 18 6 0.000848443 -0.000166980 -0.000299546 19 6 0.000458926 -0.000796874 0.001675760 20 6 0.000439040 -0.000097072 0.000048101 21 6 0.000432857 -0.000241490 -0.000856931 22 6 0.000594549 -0.000161477 -0.000723826 23 6 0.000218423 0.000105724 -0.000224847 24 6 -0.000843166 0.000232628 0.000674838 25 6 -0.000835142 0.000247591 0.000196236 26 6 -0.000348237 -0.001234689 -0.000473570 27 6 -0.000013893 0.000087305 0.000422467 28 6 0.000722703 -0.000021619 -0.000354292 29 6 0.000296205 -0.000168316 -0.000159451 30 6 -0.000003822 -0.000077301 0.000187666 31 6 0.000030342 -0.000019524 -0.000095923 32 1 -0.000324112 -0.000070474 -0.000168749 33 1 0.000312361 0.000211738 -0.000352359 34 1 0.000830691 0.001458353 -0.000007861 35 1 0.000281130 -0.000197772 0.000207742 36 1 0.000111889 -0.000016644 -0.000127082 37 1 -0.000129113 0.000152489 -0.000105359 38 1 0.000339173 -0.000127042 0.000046776 39 1 -0.000010616 0.000023071 0.000305055 40 1 -0.000190385 0.000184679 -0.000029197 41 1 0.000078458 -0.000026839 0.000130093 42 1 0.000100688 -0.000051106 0.000088257 43 1 -0.000104716 0.000007322 0.000080191 44 1 -0.000540076 0.000541187 -0.000757508 45 1 0.000417613 0.000080121 -0.000082448 46 1 -0.000136569 0.000000355 -0.000240301 47 1 -0.000200579 -0.000188933 -0.000023619 48 1 0.000265942 0.000102301 -0.000005769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213678 RMS 0.000673751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002765193 RMS 0.000623106 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=-3.50D-04 R=-5.31D-01 Trust test=-5.31D-01 RLast= 2.27D-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 0.06628 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 --- 0.17483 0.17741 0.19572 0.21946 0.22114 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 0.27947 0.28967 0.29235 Eigenvalues --- 0.30510 0.31408 0.32881 0.34171 0.34558 Eigenvalues --- 0.34657 0.34710 0.34752 0.34881 0.35149 Eigenvalues --- 0.35417 0.35467 0.35533 0.35555 0.35580 Eigenvalues --- 0.35624 0.35647 0.35846 0.35917 0.36059 Eigenvalues --- 0.36207 0.37848 0.40329 0.42144 0.42808 Eigenvalues --- 0.43233 0.43368 0.43959 0.46061 0.46423 Eigenvalues --- 0.46935 0.47085 0.47184 0.47251 0.47435 Eigenvalues --- 0.48245 0.48474 0.48623 0.50120 0.51544 Eigenvalues --- 0.52113 0.53271 0.54089 0.55742 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=-8.09626296D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36485 0.34198 0.29317 Iteration 1 RMS(Cart)= 0.11193846 RMS(Int)= 0.00120167 Iteration 2 RMS(Cart)= 0.00354541 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27967 -0.00044 0.00253 -0.00484 -0.00230 3.27737 R2 3.24592 0.00045 0.00173 -0.00212 -0.00039 3.24554 R3 2.56288 0.00048 0.00226 -0.00321 -0.00095 2.56193 R4 2.54639 -0.00097 -0.00520 0.00766 0.00245 2.54885 R5 2.66134 -0.00034 -0.00482 0.00740 0.00258 2.66393 R6 1.84722 -0.00086 -0.00362 0.00569 0.00207 1.84929 R7 2.55783 -0.00165 -0.00116 0.00048 -0.00069 2.55714 R8 2.53663 0.00144 0.00385 -0.00490 -0.00105 2.53558 R9 2.74171 -0.00104 -0.00542 0.00770 0.00228 2.74398 R10 2.48965 -0.00004 -0.00038 0.00055 0.00017 2.48982 R11 2.56776 -0.00020 -0.00035 0.00032 -0.00003 2.56773 R12 2.49707 -0.00277 -0.00500 0.00597 0.00096 2.49804 R13 2.45807 -0.00068 -0.00184 0.00280 0.00096 2.45903 R14 2.61233 -0.00067 -0.00105 0.00123 0.00017 2.61250 R15 2.18799 -0.00096 -0.00093 0.00118 0.00025 2.18824 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 -0.00032 -0.00032 0.00041 0.00009 2.93404 R19 2.05762 0.00090 0.00147 -0.00144 0.00003 2.05765 R20 2.05744 -0.00014 0.00090 -0.00160 -0.00070 2.05674 R21 2.95539 -0.00052 -0.00119 0.00260 0.00141 2.95681 R22 2.88370 -0.00046 0.00007 -0.00131 -0.00124 2.88246 R23 2.90078 0.00006 -0.00009 0.00024 0.00016 2.90094 R24 2.85000 -0.00158 -0.00217 0.00271 0.00054 2.85054 R25 2.06248 -0.00038 0.00078 -0.00143 -0.00065 2.06183 R26 2.06239 -0.00015 -0.00039 0.00044 0.00005 2.06244 R27 2.06257 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 0.00004 0.00022 0.00026 2.78482 R32 2.70815 0.00072 0.00149 -0.00162 -0.00013 2.70802 R33 2.64546 -0.00072 -0.00144 0.00162 0.00017 2.64563 R34 2.64456 -0.00111 -0.00172 0.00175 0.00003 2.64459 R35 2.61406 0.00043 0.00010 0.00024 0.00034 2.61440 R36 2.04780 0.00013 0.00058 -0.00078 -0.00020 2.04759 R37 2.64399 -0.00099 -0.00126 0.00108 -0.00019 2.64381 R38 2.04774 -0.00002 0.00021 -0.00037 -0.00016 2.04758 R39 2.64194 -0.00060 -0.00109 0.00117 0.00007 2.64201 R40 2.61554 0.00050 0.00027 0.00005 0.00032 2.61585 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 0.00043 -0.00011 2.63230 R44 2.63144 0.00057 0.00000 0.00039 0.00039 2.63183 R45 2.61463 -0.00020 0.00058 -0.00114 -0.00056 2.61407 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 0.00028 0.00014 0.00008 0.00022 2.62451 R49 2.04700 -0.00009 -0.00006 -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 1.56388 -0.00097 -0.00183 0.00207 0.00024 1.56412 A2 1.85686 0.00018 0.00706 -0.01006 -0.00300 1.85386 A3 1.90748 0.00107 0.00033 0.00165 0.00199 1.90947 A4 2.11321 -0.00075 -0.00461 0.00577 0.00117 2.11437 A5 2.26189 -0.00032 0.00415 -0.00717 -0.00302 2.25887 A6 1.79690 -0.00247 -0.00267 -0.00051 -0.00318 1.79372 A7 1.79141 -0.00147 -0.00097 -0.00197 -0.00293 1.78848 A8 1.95995 -0.00020 0.00028 0.00002 0.00031 1.96026 A9 2.00049 0.00255 0.00295 0.00065 0.00360 2.00410 A10 2.12776 -0.00131 -0.00122 -0.00086 -0.00208 2.12568 A11 2.15490 -0.00123 -0.00172 0.00019 -0.00153 2.15337 A12 1.92848 0.00033 0.00035 0.00017 0.00052 1.92900 A13 2.14393 0.00030 0.00050 0.00026 0.00076 2.14469 A14 2.21069 -0.00063 -0.00081 -0.00052 -0.00132 2.20936 A15 1.96415 0.00109 0.00072 0.00123 0.00194 1.96609 A16 1.89912 -0.00033 0.00361 -0.00670 -0.00309 1.89603 A17 1.85831 -0.00051 -0.00288 0.00273 -0.00016 1.85815 A18 1.92908 -0.00058 -0.00359 0.00487 0.00129 1.93037 A19 1.91677 -0.00009 0.00041 -0.00091 -0.00050 1.91627 A20 1.89393 0.00041 0.00188 -0.00146 0.00041 1.89434 A21 1.91552 -0.00030 0.00233 -0.00471 -0.00238 1.91314 A22 1.92417 -0.00093 -0.00324 0.00650 0.00327 1.92744 A23 1.87103 0.00062 -0.00112 -0.00015 -0.00127 1.86976 A24 1.91032 0.00150 0.00179 0.00127 0.00306 1.91337 A25 1.91389 -0.00101 -0.00127 0.00078 -0.00049 1.91340 A26 1.92861 0.00007 0.00145 -0.00378 -0.00233 1.92628 A27 1.94780 0.00035 -0.00202 0.00219 0.00019 1.94799 A28 1.93455 -0.00024 -0.00410 0.00928 0.00520 1.93975 A29 1.88274 -0.00008 0.00185 -0.00388 -0.00204 1.88070 A30 1.91181 -0.00087 -0.00143 -0.00092 -0.00232 1.90949 A31 1.89959 -0.00010 0.00283 -0.00547 -0.00264 1.89695 A32 1.88579 0.00098 0.00318 -0.00165 0.00152 1.88731 A33 1.92491 0.00029 -0.00254 0.00442 0.00189 1.92680 A34 1.92411 0.00015 0.00253 -0.00325 -0.00073 1.92339 A35 1.93378 -0.00024 -0.00042 -0.00014 -0.00056 1.93322 A36 1.89587 -0.00013 0.00110 -0.00166 -0.00056 1.89531 A37 1.89709 -0.00016 -0.00168 0.00186 0.00019 1.89728 A38 1.88712 0.00008 0.00104 -0.00131 -0.00027 1.88685 A39 1.98203 0.00113 0.00104 -0.00108 -0.00005 1.98198 A40 2.13815 0.00149 -0.00149 0.00350 0.00198 2.14014 A41 2.16262 -0.00263 0.00057 -0.00295 -0.00241 2.16021 A42 1.92712 0.00050 0.00064 -0.00007 0.00056 1.92768 A43 2.10972 -0.00020 0.00146 -0.00265 -0.00119 2.10853 A44 2.24612 -0.00029 -0.00211 0.00274 0.00063 2.24675 A45 1.99171 -0.00047 -0.00012 -0.00100 -0.00112 1.99059 A46 2.08605 0.00026 -0.00055 0.00160 0.00105 2.08711 A47 2.20536 0.00020 0.00065 -0.00058 0.00007 2.20543 A48 2.11156 0.00024 0.00144 -0.00197 -0.00054 2.11102 A49 2.09359 0.00021 -0.00025 0.00093 0.00067 2.09427 A50 2.07804 -0.00045 -0.00119 0.00105 -0.00013 2.07790 A51 2.10669 0.00031 0.00072 -0.00061 0.00012 2.10681 A52 2.09955 -0.00033 -0.00161 0.00182 0.00021 2.09975 A53 2.07684 0.00002 0.00086 -0.00118 -0.00032 2.07652 A54 2.08810 0.00034 0.00159 -0.00192 -0.00034 2.08776 A55 2.09780 0.00020 0.00187 -0.00230 -0.00044 2.09736 A56 2.09725 -0.00054 -0.00345 0.00423 0.00077 2.09803 A57 2.09209 0.00017 0.00097 -0.00112 -0.00015 2.09194 A58 2.09239 0.00065 0.00242 -0.00286 -0.00044 2.09195 A59 2.09870 -0.00082 -0.00339 0.00398 0.00059 2.09929 A60 2.08723 0.00059 0.00265 -0.00316 -0.00051 2.08672 A61 2.09699 -0.00058 -0.00338 0.00410 0.00073 2.09772 A62 2.09895 -0.00001 0.00073 -0.00095 -0.00021 2.09874 A63 2.10757 0.00003 -0.00039 0.00067 0.00028 2.10786 A64 2.08522 -0.00027 -0.00213 0.00280 0.00068 2.08590 A65 2.09035 0.00024 0.00253 -0.00349 -0.00096 2.08939 A66 2.10864 -0.00157 -0.00195 0.00054 -0.00139 2.10725 A67 2.13381 0.00136 0.00083 0.00056 0.00140 2.13520 A68 2.04072 0.00020 0.00103 -0.00106 -0.00002 2.04069 A69 2.09205 0.00007 0.00027 -0.00052 -0.00024 2.09181 A70 2.09159 -0.00011 -0.00182 0.00264 0.00083 2.09242 A71 2.09954 0.00004 0.00154 -0.00213 -0.00059 2.09895 A72 2.06731 0.00010 0.00203 -0.00306 -0.00103 2.06628 A73 2.07514 -0.00011 -0.00039 0.00047 0.00008 2.07522 A74 2.14074 0.00001 -0.00164 0.00259 0.00095 2.14169 A75 2.06113 0.00003 0.00134 -0.00209 -0.00075 2.06038 A76 2.10061 -0.00012 -0.00284 0.00426 0.00142 2.10203 A77 2.12145 0.00009 0.00151 -0.00217 -0.00066 2.12078 A78 2.07910 0.00014 -0.00019 0.00054 0.00035 2.07945 A79 2.12170 0.00005 0.00157 -0.00232 -0.00075 2.12095 A80 2.08238 -0.00019 -0.00138 0.00178 0.00040 2.08278 A81 2.07671 0.00093 0.00135 -0.00088 0.00047 2.07718 A82 2.05387 -0.00048 -0.00056 0.00036 -0.00020 2.05367 A83 2.15261 -0.00045 -0.00079 0.00052 -0.00028 2.15234 A84 3.13247 0.00082 0.00708 0.00079 0.00788 3.14034 A85 3.14617 -0.00029 -0.00401 0.00422 0.00021 3.14638 D1 0.00409 -0.00009 -0.00436 0.00829 0.00393 0.00803 D2 3.11727 -0.00041 0.00109 -0.01167 -0.01060 3.10666 D3 0.00353 0.00008 0.00306 -0.00514 -0.00207 0.00146 D4 -3.11741 0.00005 0.00380 -0.00584 -0.00204 -3.11945 D5 1.27879 -0.00015 -0.04847 0.06115 0.01268 1.29146 D6 -0.82673 -0.00123 -0.05013 0.05846 0.00833 -0.81840 D7 -2.92686 -0.00116 -0.04935 0.05939 0.01005 -2.91682 D8 0.00095 0.00007 0.00165 -0.00226 -0.00060 0.00034 D9 3.10874 0.00012 -0.00144 0.00472 0.00328 3.11201 D10 -0.00160 -0.00008 -0.00166 0.00155 -0.00011 -0.00170 D11 -3.12976 -0.00011 -0.00581 0.00831 0.00251 -3.12725 D12 -3.10561 -0.00013 0.00205 -0.00656 -0.00453 -3.11014 D13 0.04940 -0.00016 -0.00211 0.00020 -0.00191 0.04750 D14 -1.56749 -0.00017 -0.01088 0.01717 0.00629 -1.56119 D15 2.57155 0.00008 -0.00938 0.01492 0.00555 2.57710 D16 0.53337 0.00004 -0.01185 0.01855 0.00671 0.54008 D17 1.53270 -0.00007 -0.01483 0.02599 0.01116 1.54386 D18 -0.61145 0.00017 -0.01332 0.02373 0.01042 -0.60103 D19 -2.64963 0.00013 -0.01579 0.02737 0.01158 -2.63806 D20 -0.00002 -0.00004 -0.00118 0.00232 0.00114 0.00112 D21 3.13321 0.00002 0.00003 0.00036 0.00039 3.13360 D22 -0.00090 -0.00001 0.00023 -0.00144 -0.00121 -0.00210 D23 -3.13399 -0.00007 -0.00100 0.00057 -0.00044 -3.13442 D24 0.00147 0.00005 0.00086 -0.00012 0.00074 0.00221 D25 3.12900 0.00009 0.00522 -0.00720 -0.00198 3.12702 D26 -0.01051 0.00007 0.00438 -0.00903 -0.00465 -0.01517 D27 -3.12323 0.00032 -0.00112 0.01113 0.00999 -3.11324 D28 0.01350 -0.00002 -0.00197 0.00500 0.00303 0.01653 D29 -3.13875 -0.00006 -0.00377 0.00641 0.00264 -3.13611 D30 0.94081 0.00016 -0.02190 0.02181 -0.00009 0.94072 D31 3.05469 -0.00022 -0.02328 0.02767 0.00439 3.05907 D32 -1.11017 0.00018 -0.02116 0.02430 0.00314 -1.10703 D33 3.06805 0.00008 -0.01934 0.01755 -0.00178 3.06627 D34 -1.10125 -0.00030 -0.02072 0.02341 0.00269 -1.09856 D35 1.01708 0.00009 -0.01860 0.02005 0.00144 1.01852 D36 -1.12603 0.00016 -0.01901 0.01822 -0.00079 -1.12681 D37 0.98785 -0.00022 -0.02039 0.02408 0.00369 0.99154 D38 3.10618 0.00018 -0.01827 0.02071 0.00244 3.10862 D39 -1.01287 -0.00068 -0.02180 -0.05999 -0.08178 -1.09465 D40 1.12317 -0.00171 -0.02788 -0.05304 -0.08093 1.04225 D41 -3.09871 -0.00071 -0.02526 -0.05210 -0.07736 3.10712 D42 -3.12150 -0.00068 -0.02380 -0.05907 -0.08288 3.07881 D43 -0.98546 -0.00172 -0.02989 -0.05212 -0.08202 -1.06747 D44 1.07584 -0.00072 -0.02727 -0.05117 -0.07845 0.99739 D45 1.05227 -0.00044 -0.02431 -0.05847 -0.08277 0.96951 D46 -3.09488 -0.00147 -0.03039 -0.05151 -0.08191 3.10640 D47 -1.03358 -0.00048 -0.02777 -0.05057 -0.07834 -1.11191 D48 -0.03663 0.00043 0.01629 0.00628 0.02256 -0.01407 D49 3.11232 0.00083 0.02434 0.00045 0.02479 3.13711 D50 2.04195 -0.00013 0.01774 0.00098 0.01871 2.06066 D51 -1.09228 0.00027 0.02579 -0.00484 0.02095 -1.07133 D52 -2.13395 0.00113 0.02006 0.00065 0.02071 -2.11323 D53 1.01501 0.00153 0.02811 -0.00517 0.02295 1.03796 D54 1.00971 -0.00030 -0.00912 0.01700 0.00788 1.01759 D55 3.10327 -0.00018 -0.00777 0.01568 0.00792 3.11118 D56 -1.09159 -0.00014 -0.00510 0.01185 0.00676 -1.08484 D57 -1.13932 0.00038 -0.00157 0.00433 0.00276 -1.13657 D58 0.95423 0.00050 -0.00022 0.00301 0.00280 0.95703 D59 3.04256 0.00054 0.00245 -0.00082 0.00164 3.04419 D60 3.08557 -0.00025 -0.00624 0.01003 0.00378 3.08935 D61 -1.10407 -0.00013 -0.00489 0.00871 0.00383 -1.10024 D62 0.98426 -0.00008 -0.00222 0.00488 0.00267 0.98693 D63 2.41364 -0.00003 -0.01401 0.00719 -0.00681 2.40683 D64 -0.75934 -0.00031 -0.00799 -0.01482 -0.02280 -0.78213 D65 -1.71269 -0.00034 -0.02027 0.01562 -0.00465 -1.71734 D66 1.39752 -0.00063 -0.01425 -0.00638 -0.02063 1.37689 D67 0.35420 -0.00038 -0.01582 0.00758 -0.00824 0.34596 D68 -2.81878 -0.00067 -0.00980 -0.01442 -0.02423 -2.84301 D69 -0.01015 -0.00005 -0.00134 0.00132 -0.00002 -0.01017 D70 -3.14023 -0.00001 0.00061 -0.00022 0.00040 -3.13983 D71 3.10872 -0.00003 -0.00209 0.00200 -0.00009 3.10864 D72 -0.02135 0.00002 -0.00013 0.00046 0.00033 -0.02102 D73 2.84009 0.00005 0.00163 -0.00161 0.00002 2.84011 D74 -0.30264 0.00003 0.00035 -0.00017 0.00017 -0.30246 D75 -0.31358 0.00000 -0.00042 -0.00002 -0.00043 -0.31402 D76 2.82687 -0.00002 -0.00170 0.00142 -0.00028 2.82659 D77 3.13045 -0.00003 -0.00252 0.00352 0.00101 3.13146 D78 -0.02708 -0.00006 -0.00448 0.00591 0.00143 -0.02565 D79 -0.01001 -0.00000 -0.00125 0.00210 0.00085 -0.00916 D80 3.11564 -0.00003 -0.00321 0.00448 0.00128 3.11692 D81 -3.13386 0.00004 0.00266 -0.00358 -0.00092 -3.13477 D82 -0.00155 0.00007 0.00427 -0.00571 -0.00144 -0.00299 D83 0.00662 0.00001 0.00141 -0.00217 -0.00076 0.00585 D84 3.13892 0.00004 0.00302 -0.00431 -0.00128 3.13764 D85 0.00695 -0.00001 -0.00017 -0.00005 -0.00021 0.00674 D86 3.13983 -0.00002 -0.00053 0.00040 -0.00013 3.13971 D87 -3.11891 0.00002 0.00179 -0.00243 -0.00064 -3.11954 D88 0.01398 0.00002 0.00143 -0.00198 -0.00055 0.01342 D89 3.13777 0.00003 0.00180 -0.00259 -0.00080 3.13697 D90 -0.00042 0.00003 0.00145 -0.00198 -0.00052 -0.00094 D91 0.00488 0.00002 0.00213 -0.00301 -0.00088 0.00401 D92 -3.13330 0.00002 0.00179 -0.00239 -0.00060 -3.13391 D93 -3.14111 -0.00002 -0.00164 0.00252 0.00088 -3.14023 D94 0.00490 -0.00004 -0.00263 0.00360 0.00097 0.00586 D95 -0.00292 -0.00002 -0.00130 0.00191 0.00061 -0.00231 D96 -3.14010 -0.00004 -0.00229 0.00299 0.00069 -3.13941 D97 -0.00023 -0.00000 -0.00014 0.00019 0.00004 -0.00019 D98 -3.13251 -0.00003 -0.00175 0.00229 0.00055 -3.13196 D99 3.13694 0.00002 0.00084 -0.00088 -0.00004 3.13690 D100 0.00467 -0.00001 -0.00076 0.00123 0.00047 0.00514 D101 -3.12876 0.00008 0.00284 -0.00223 0.00063 -3.12813 D102 0.01371 0.00017 0.00019 0.00261 0.00280 0.01651 D103 0.00585 -0.00030 -0.00479 0.00330 -0.00148 0.00437 D104 -3.13487 -0.00020 -0.00745 0.00814 0.00069 -3.13418 D105 -0.01444 0.00048 0.00045 0.00328 0.00374 -0.01070 D106 3.12876 -0.00013 -0.00379 0.00335 -0.00043 3.12833 D107 3.13424 0.00087 0.00824 -0.00233 0.00590 3.14014 D108 -0.00574 0.00027 0.00400 -0.00226 0.00173 -0.00401 D109 3.13826 0.00015 0.00270 -0.00224 0.00046 3.13872 D110 -0.00221 0.00012 0.00248 -0.00238 0.00010 -0.00210 D111 -0.00421 0.00005 0.00538 -0.00710 -0.00172 -0.00593 D112 3.13851 0.00002 0.00516 -0.00723 -0.00208 3.13643 D113 3.14076 0.00009 0.00074 0.00002 0.00076 3.14152 D114 0.00187 -0.00009 -0.00169 0.00152 -0.00017 0.00170 D115 -0.00197 0.00012 0.00097 0.00016 0.00112 -0.00084 D116 -3.14085 -0.00006 -0.00146 0.00166 0.00019 -3.14067 D117 0.00221 -0.00015 -0.00186 0.00096 -0.00090 0.00131 D118 -3.13750 -0.00028 -0.00263 0.00056 -0.00207 -3.13957 D119 3.14106 0.00002 0.00060 -0.00055 0.00005 3.14111 D120 0.00135 -0.00011 -0.00016 -0.00095 -0.00112 0.00024 D121 -3.13829 -0.00064 -0.00484 0.00019 -0.00465 3.14024 D122 0.00171 -0.00004 -0.00066 0.00012 -0.00054 0.00118 D123 0.00146 -0.00051 -0.00410 0.00059 -0.00351 -0.00205 D124 3.14146 0.00009 0.00008 0.00052 0.00060 -3.14112 Item Value Threshold Converged? Maximum Force 0.002765 0.000002 NO RMS Force 0.000623 0.000001 NO Maximum Displacement 0.428996 0.000006 NO RMS Displacement 0.112523 0.000004 NO Predicted change in Energy=-4.204327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977738 7.911996 6.692985 2 9 0 -1.990131 10.797076 2.795656 3 9 0 2.403053 9.339665 -0.018071 4 8 0 1.089577 8.452873 4.514464 5 7 0 1.120910 11.253301 5.063135 6 7 0 2.147370 11.001351 5.908121 7 7 0 2.687769 12.671125 4.491991 8 7 0 -0.489378 7.383646 6.508331 9 7 0 3.764258 4.199451 11.980208 10 6 0 3.059179 11.872627 5.526758 11 6 0 1.463337 12.247549 4.229729 12 6 0 -0.103106 10.473838 5.114939 13 6 0 -0.051861 9.218906 4.202158 14 6 0 -1.350941 8.370046 4.402241 15 6 0 -1.388843 7.162595 3.455042 16 6 0 -1.474751 7.892804 5.827830 17 6 0 -2.195028 7.199575 8.045576 18 6 0 -0.874387 6.993095 7.777377 19 6 0 2.982066 4.675418 11.271326 20 6 0 0.120101 6.400509 8.689257 21 6 0 -0.120665 6.324837 10.066328 22 6 0 0.811331 5.756682 10.916387 23 6 0 2.010642 5.259815 10.394759 24 6 0 2.267298 5.335000 9.022485 25 6 0 1.325297 5.902221 8.181628 26 6 0 0.081364 9.650137 2.745132 27 6 0 1.198164 9.288958 1.995049 28 6 0 1.307712 9.703475 0.679863 29 6 0 0.343002 10.473346 0.056156 30 6 0 -0.777586 10.837805 0.791209 31 6 0 -0.884764 10.422955 2.105618 32 1 0 4.021388 11.941026 6.015374 33 1 0 0.797266 12.633064 3.471899 34 1 0 0.898537 8.013020 5.367514 35 1 0 -2.205232 9.012636 4.183831 36 1 0 -2.747952 6.959239 8.940997 37 1 0 -1.036888 6.724996 10.484021 38 1 0 0.616694 5.704257 11.981004 39 1 0 3.195953 4.947816 8.619704 40 1 0 1.517615 5.953609 7.117381 41 1 0 1.974554 8.683484 2.442007 42 1 0 0.466105 10.776801 -0.976340 43 1 0 -1.568288 11.438216 0.358086 44 1 0 -0.936838 11.116429 4.836394 45 1 0 -0.231763 10.170169 6.152148 46 1 0 -0.515951 6.527000 3.613854 47 1 0 -2.287881 6.570448 3.634999 48 1 0 -1.399929 7.488123 2.413422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948558 0.000000 3 F 8.719485 5.416750 0.000000 4 O 4.645595 4.234879 4.801614 0.000000 5 N 5.533502 3.876620 5.578938 2.853843 0.000000 6 N 6.035467 5.181514 6.160059 3.091270 1.353181 7 N 7.719563 5.317176 5.614299 4.510917 2.188944 8 N 2.550527 5.261913 7.401763 2.758958 4.433492 9 N 9.337678 12.688485 13.123772 8.999047 10.226924 10 C 7.313757 5.840485 6.131193 4.074161 2.086958 11 C 6.677410 4.010846 5.232845 3.823655 1.341772 12 C 4.161343 3.007395 5.823657 2.422264 1.452054 13 C 4.058693 2.868059 4.883802 1.409689 2.501087 14 C 2.846715 2.979959 5.879778 2.444501 3.854866 15 C 3.683811 3.742432 5.583961 2.988270 5.061492 16 C 1.734310 4.230189 7.162775 2.935028 4.314529 17 C 1.717464 6.367548 9.526004 4.982784 6.026864 18 C 2.538576 6.366530 8.775934 4.078566 5.431176 19 C 8.182659 11.577324 12.228694 7.969057 9.234396 20 C 3.983253 7.649668 9.469322 4.751944 6.140029 21 C 4.696954 8.738335 10.823745 6.067653 7.131844 22 C 6.069559 9.959922 11.616098 6.952085 8.035497 23 C 6.754341 10.218308 11.190451 6.754395 8.070917 24 C 6.291095 9.313076 9.888753 5.606283 7.212277 25 C 4.977084 7.997523 8.956151 4.473196 6.196840 26 C 5.288173 2.368357 3.622420 2.362302 3.003986 27 C 6.434655 3.616714 2.346696 2.656743 3.643867 28 C 7.598165 4.067962 1.348793 4.039277 4.652949 29 C 7.850817 3.612918 2.352563 4.951383 5.126725 30 C 6.944925 2.343018 3.607745 4.799669 4.693216 31 C 5.632885 1.355713 4.061196 3.685347 3.668666 32 H 8.104320 6.914736 6.766724 4.797443 3.129296 33 H 6.849419 3.405546 5.060131 4.318146 2.130851 34 H 4.097876 4.765483 5.747006 0.978601 3.262133 35 H 2.846757 2.271019 6.244936 3.358336 4.105725 36 H 2.452367 7.284814 10.604913 6.045806 6.960235 37 H 4.421292 8.752227 11.356216 6.568335 7.385638 38 H 6.764407 10.821413 12.664323 7.970429 8.882738 39 H 7.114286 9.748275 9.722561 5.794415 7.530878 40 H 4.921747 7.378399 7.947582 3.633829 5.697722 41 H 6.572001 4.506780 2.581893 2.265269 3.768684 42 H 8.881763 4.501273 2.595267 5.994856 6.093528 43 H 7.385914 2.555535 4.507434 5.766455 5.422497 44 H 4.228545 2.318626 6.154478 3.362220 2.074723 45 H 3.596141 3.840691 6.760444 2.716073 2.046668 46 H 4.178475 4.590883 5.442660 2.664171 5.207461 47 H 3.409828 4.319438 6.558838 3.965376 5.965613 48 H 4.580808 3.382841 4.878836 3.397464 5.249016 6 7 8 9 10 6 N 0.000000 7 N 2.255127 0.000000 8 N 4.516690 6.489786 0.000000 9 N 9.260152 11.357882 7.627185 0.000000 10 C 1.317556 1.358782 5.805746 10.050959 0.000000 11 C 2.199525 1.321904 5.715127 11.407719 2.090350 12 C 2.443778 3.606260 3.411750 10.072555 3.482277 13 C 3.305153 4.416717 2.979603 10.012780 4.298298 14 C 4.629214 5.900721 2.480100 10.049115 5.742976 15 C 5.767014 6.930940 3.190686 10.392937 6.801567 16 C 4.773812 6.476372 1.301262 8.884808 6.040377 17 C 6.154563 8.149081 2.303529 7.745654 7.469173 18 C 5.356421 7.464766 1.382476 6.854580 6.659433 19 C 8.335354 10.487007 6.486258 1.157965 9.209008 20 C 5.745632 7.970607 2.468696 5.380975 6.970197 21 C 6.656160 8.901455 3.730465 4.824192 7.842007 22 C 7.373892 9.623066 4.875430 3.503778 8.456104 23 C 7.287925 9.498878 5.085772 2.590982 8.278052 24 C 6.466930 8.632549 4.256428 3.504067 7.455719 25 C 5.643206 7.828653 2.878817 4.824642 6.760209 26 C 4.012313 4.355597 4.429943 11.338444 4.641582 27 C 4.375548 4.460123 5.181479 11.497449 4.755175 28 C 5.451990 5.024323 6.525502 12.807291 5.591534 29 C 6.146546 5.477663 7.202060 13.901430 6.266026 30 C 5.896176 5.391245 6.685788 13.780050 6.181993 31 C 4.897694 4.848921 5.364477 12.563954 5.418527 32 H 2.099151 2.152273 6.431153 9.776367 1.081328 33 H 3.228071 2.148496 6.199336 12.341806 3.149120 34 H 3.283590 5.066145 1.903650 8.153735 4.426092 35 H 5.086581 6.117267 3.316786 10.935495 6.139790 36 H 7.035708 9.053527 3.346512 7.698189 8.337936 37 H 7.026065 9.226806 4.066903 5.627428 8.237131 38 H 8.202566 10.436087 5.830428 3.488782 9.255907 39 H 6.715467 8.771874 4.896206 3.489413 7.585382 40 H 5.228633 7.306637 2.538498 5.636627 6.319911 41 H 4.173287 4.540087 4.929050 10.690504 4.567574 42 H 7.090337 6.198943 8.273255 14.900050 7.086265 43 H 6.693269 6.059971 7.445072 14.693859 6.951067 44 H 3.267137 3.958973 4.114518 10.999044 4.125117 45 H 2.531934 4.187430 2.820983 9.251159 3.757629 46 H 5.690058 6.984641 3.018699 9.681609 6.709432 47 H 6.668691 7.918951 3.485963 10.577926 7.764207 48 H 6.094179 6.920493 4.196224 11.358151 6.985727 11 12 13 14 15 11 C 0.000000 12 C 2.526537 0.000000 13 C 3.386631 1.552627 0.000000 14 C 4.794262 2.547739 1.564674 0.000000 15 C 5.881482 3.920805 2.564004 1.535110 0.000000 16 C 5.490911 3.008549 2.534951 1.508442 2.484092 17 C 7.309334 4.866783 4.841769 3.918722 4.660934 18 C 6.757222 4.449609 4.291034 3.676227 4.356142 19 C 10.451210 9.002281 8.934268 8.922419 9.294364 20 C 7.475262 5.423798 5.301603 4.941816 5.500427 21 C 8.464837 6.459936 6.539791 6.146409 6.783746 22 C 9.341727 7.532898 7.603484 7.344331 7.905000 23 C 9.334643 7.715599 7.633913 7.542152 7.958438 24 C 8.449864 6.877165 6.610505 6.606801 6.906801 25 C 7.476614 5.687232 5.360331 5.247493 5.594257 26 C 3.295517 2.515650 1.525330 2.536955 2.975457 27 C 3.717174 3.582033 2.537479 3.624487 3.653164 28 C 4.370136 4.717390 3.806548 4.764721 4.629157 29 C 4.671366 5.078415 4.349582 5.116812 5.051018 30 C 4.339647 4.391131 3.844747 4.411135 4.580044 31 C 3.654391 3.109597 2.557135 3.115482 3.564406 32 H 3.134662 4.469326 5.223892 6.649512 7.658936 33 H 1.080082 2.858759 3.593156 4.863502 5.891128 34 H 4.420949 2.668840 1.927556 2.473736 3.100464 35 H 4.891336 2.724153 2.163306 1.091072 2.149484 36 H 8.239978 5.829781 5.901830 4.954021 5.655461 37 H 8.710103 6.614591 6.830203 6.308160 7.051377 38 H 10.179084 8.391059 8.562136 8.271377 8.879244 39 H 8.692523 7.328308 6.950196 7.083284 7.252540 40 H 6.924967 5.202786 4.650156 4.630310 4.829273 41 H 4.019932 3.829700 2.736999 3.872942 3.827765 42 H 5.500975 6.125314 5.432510 6.166300 6.011694 43 H 4.983512 5.069954 4.690605 5.080954 5.282450 44 H 2.721822 1.088861 2.187700 2.811154 4.212510 45 H 3.299177 1.088380 2.177092 2.748668 4.202228 46 H 6.084535 4.242785 2.794251 2.171539 1.091395 47 H 6.830434 4.711679 3.512234 2.169117 1.091463 48 H 5.843749 4.230182 2.830631 2.176140 1.091358 16 17 18 19 20 16 C 0.000000 17 C 2.432645 0.000000 18 C 2.229494 1.363326 0.000000 19 C 7.736048 6.601449 5.696625 0.000000 20 C 3.599758 2.532322 1.473666 4.223016 0.000000 21 C 4.717725 3.025158 2.500793 3.714774 1.400007 22 C 5.973491 4.400192 3.771439 2.450960 2.419178 23 C 6.319607 5.193167 4.263607 1.433023 2.789994 24 C 5.545368 4.933897 3.764274 2.450148 2.420083 25 C 4.164499 3.754241 2.488381 3.714319 1.399455 26 C 3.874628 6.267529 5.770339 10.288726 6.774526 27 C 4.876878 7.244871 6.557573 10.512677 7.370059 28 C 6.125537 8.531848 7.904582 11.843307 8.744735 29 C 6.578423 8.999445 8.556368 12.898088 9.548199 30 C 5.875936 8.238428 7.974816 12.725676 9.103548 31 C 4.539231 6.884045 6.628189 11.488984 7.780368 32 H 6.828676 8.077556 7.180201 9.027419 7.284711 33 H 5.760429 7.706825 7.289774 11.354670 8.156232 34 H 2.420504 4.171793 3.160846 7.094765 3.773610 35 H 2.119047 4.266189 4.331658 9.795515 5.703442 36 H 3.490615 1.079474 2.205766 6.593889 2.932794 37 H 4.820333 2.740899 2.724740 4.579586 2.159883 38 H 6.857509 5.062544 4.642727 2.675282 3.401026 39 H 6.187325 5.870496 4.632532 2.674144 3.402355 40 H 3.791790 4.024636 2.690317 4.586246 2.150246 41 H 4.897620 7.140545 6.280131 9.748669 6.905005 42 H 7.640753 10.063456 9.630208 13.912666 10.615810 43 H 6.518957 8.800931 8.676778 13.621306 9.881172 44 H 3.415268 5.217627 5.065092 9.912254 6.180742 45 H 2.614688 4.032854 3.626035 8.168658 4.557528 46 H 2.772437 4.786629 4.204835 8.619823 5.116666 47 H 2.686692 4.456188 4.397259 9.469792 5.601141 48 H 3.439120 5.695314 5.412324 10.275002 6.548244 21 22 23 24 25 21 C 0.000000 22 C 1.383480 0.000000 23 C 2.405121 1.399042 0.000000 24 C 2.787786 2.425803 1.398092 0.000000 25 C 2.412780 2.786441 2.404232 1.384249 0.000000 26 C 8.043528 9.080818 9.028501 7.924890 6.719355 27 C 8.698901 9.602962 9.351430 8.133984 7.054070 28 C 10.077757 10.982258 10.706046 9.465925 8.409894 29 C 10.845674 11.849509 11.698232 10.511925 9.374613 30 C 10.335678 11.439479 11.450605 10.358865 9.132381 31 C 8.986174 10.113382 10.185836 9.146903 7.889189 32 H 8.068979 8.518832 8.237760 7.467204 6.959075 33 H 9.171849 10.134358 10.186416 9.286105 8.231926 34 H 5.095841 5.990715 5.838674 4.733299 3.543563 35 H 6.795105 8.064007 8.392430 7.545933 6.174277 36 H 2.927708 4.244621 5.257916 5.272336 4.276130 37 H 1.083540 2.130841 3.382626 3.871152 3.399690 38 H 2.143550 1.083532 2.157960 3.407885 3.869958 39 H 3.871545 3.408143 2.157110 1.083764 2.145263 40 H 3.393827 3.869117 3.386094 2.138720 1.082704 41 H 8.251268 9.040707 8.658469 7.389232 6.410944 42 H 11.920772 12.913471 12.732817 11.525364 10.410001 43 H 11.067620 12.223753 12.317312 11.270882 10.011388 44 H 7.139867 8.291519 8.595521 7.823987 6.595135 45 H 5.488144 6.577605 6.865836 6.153292 4.975802 46 H 6.467730 7.462041 7.346434 6.198438 4.964383 47 H 6.791107 7.955246 8.117229 7.162471 5.845803 48 H 7.845809 8.954774 8.960976 7.859021 6.573746 26 27 28 29 30 26 C 0.000000 27 C 1.392953 0.000000 28 C 2.402522 1.383307 0.000000 29 C 2.824309 2.427629 1.382887 0.000000 30 C 2.442573 2.784195 2.376461 1.388831 0.000000 31 C 1.392705 2.374187 2.712449 2.389612 1.382482 32 H 5.609496 5.582748 6.390489 7.155200 7.179076 33 H 3.152548 3.677615 4.079034 4.066699 3.590155 34 H 3.197625 3.618192 4.999913 5.879825 5.633059 35 H 2.775749 4.055888 5.009574 5.066051 4.108442 36 H 7.323572 8.321395 9.603415 10.042079 9.238217 37 H 8.348494 9.145054 10.511423 11.166674 10.532475 38 H 10.057728 10.625794 12.007791 12.846055 12.389868 39 H 8.143899 8.168399 9.445784 10.583249 10.571959 40 H 5.902855 6.120857 7.452999 8.465733 8.315273 41 H 2.147201 1.081273 2.142478 3.399684 3.865294 42 H 3.907269 3.402755 2.145540 1.083184 2.162110 43 H 3.408308 3.866809 3.374054 2.162213 1.083190 44 H 2.749568 3.996390 4.930638 4.990213 4.057895 45 H 3.460670 4.483603 5.703831 6.130529 5.429855 46 H 3.296278 3.631409 4.692978 5.382254 5.159342 47 H 3.986185 4.715108 5.610435 5.912891 5.345883 48 H 2.641697 3.188751 3.904399 4.184025 3.773493 31 32 33 34 35 31 C 0.000000 32 H 6.454538 0.000000 33 H 3.095244 4.164509 0.000000 34 H 4.430340 5.059758 4.994839 0.000000 35 H 2.837535 7.120450 4.757031 3.468965 0.000000 36 H 7.886140 8.899519 8.641290 5.213168 5.209761 37 H 9.159459 8.530061 9.350896 5.619922 6.803729 38 H 11.047341 9.277822 10.974782 7.010569 8.927741 39 H 9.437305 7.507920 9.555974 5.024972 8.085329 40 H 7.131918 6.582740 7.643531 2.772448 5.641184 41 H 3.363720 5.250720 4.248043 3.188405 4.540144 42 H 3.383566 7.929661 4.831378 6.933251 6.072535 43 H 2.133501 7.968827 4.088929 6.550691 4.574436 44 H 2.817935 5.162747 2.677526 3.644425 2.541772 45 H 4.106667 4.609115 3.782656 2.558617 3.018068 46 H 4.193956 7.460993 6.247296 2.698954 3.058910 47 H 4.376020 8.620683 6.804414 3.903317 2.504462 48 H 2.995559 7.886259 5.693721 3.779566 2.471235 36 37 38 39 40 36 H 0.000000 37 H 2.315931 0.000000 38 H 4.705047 2.452998 0.000000 39 H 6.283236 4.954896 4.303849 0.000000 40 H 4.746781 4.295904 4.952643 2.466863 0.000000 41 H 8.216566 8.807863 10.085239 7.321952 5.433243 42 H 11.102140 12.248102 13.915680 11.554792 9.480358 43 H 9.752908 11.181744 13.143236 11.535928 9.235355 44 H 6.116382 7.154746 9.096731 8.333378 6.154832 45 H 4.941554 5.593082 7.391875 6.716476 4.665981 46 H 5.791986 6.892733 8.483454 6.428887 4.091316 47 H 5.340078 6.964049 8.879338 7.586347 5.195121 48 H 6.686263 8.114723 9.939194 8.129775 5.744043 41 42 43 44 45 41 H 0.000000 42 H 4.282814 0.000000 43 H 4.948030 2.521292 0.000000 44 H 4.486481 5.989280 4.534040 0.000000 45 H 4.565437 7.188210 6.079917 1.767412 0.000000 46 H 3.496608 6.332071 5.985606 4.768082 4.449312 47 H 4.904743 6.822192 5.911949 4.892301 4.849912 48 H 3.580062 5.078186 4.456005 4.387465 4.747215 46 47 48 46 H 0.000000 47 H 1.772589 0.000000 48 H 1.773757 1.767155 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2285372 0.0720846 0.0652317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.9574686939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.043446 -0.000096 -0.003222 Rot= 0.999999 -0.000285 -0.000634 0.001155 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2275 263. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3159 1483. Error on total polarization charges = 0.01090 SCF Done: E(RCAM-B3LYP) = -1794.77805872 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 -0.000502942 0.000956472 -0.000212271 2 9 -0.000631707 0.000510614 0.000550090 3 9 -0.001603158 0.000518050 0.000791021 4 8 -0.002634037 0.000391846 0.000589588 5 7 -0.000483736 -0.001686168 0.001404923 6 7 -0.000271306 -0.001001872 0.000470241 7 7 -0.001566398 -0.000431427 -0.000553397 8 7 -0.000286836 0.000961671 0.000412834 9 7 -0.000762981 0.000681536 -0.000814792 10 6 -0.001574712 0.000348187 -0.000899568 11 6 0.002413948 0.001772975 0.000281842 12 6 0.001647415 0.000024912 -0.000474103 13 6 0.000820790 -0.000217490 0.000268960 14 6 0.000634686 0.000155057 0.000263507 15 6 -0.000083122 -0.000269741 0.000236155 16 6 0.000565101 -0.000756633 -0.000538586 17 6 -0.000126063 -0.000234537 -0.000145609 18 6 0.000613206 0.000008490 -0.000300738 19 6 0.001129987 -0.001181230 0.001402570 20 6 0.000418975 -0.000046168 0.000100798 21 6 0.000535747 -0.000314270 -0.000861368 22 6 0.000371540 -0.000019231 -0.001057077 23 6 0.000176213 0.000123762 0.000083095 24 6 -0.001126315 0.000375991 0.000712121 25 6 -0.000730321 0.000188730 0.000172249 26 6 0.000031972 -0.000167620 -0.000685875 27 6 -0.000171457 -0.000011950 0.000341426 28 6 0.001621486 -0.000387563 -0.001037358 29 6 0.000101599 -0.000110742 -0.000080400 30 6 0.000047907 -0.000096719 0.000202619 31 6 0.000596032 0.000111544 -0.000330684 32 1 -0.000198890 -0.000036932 -0.000132576 33 1 0.000203916 0.000077389 -0.000379094 34 1 0.001230499 -0.000447601 -0.000667664 35 1 -0.000214460 0.000348181 -0.000103647 36 1 0.000144824 -0.000093739 -0.000105897 37 1 -0.000186192 0.000240848 -0.000115281 38 1 0.000389786 -0.000158611 0.000083656 39 1 0.000056222 -0.000011597 0.000339959 40 1 -0.000266260 0.000296115 -0.000158865 41 1 0.000001657 0.000160386 0.000214963 42 1 0.000186767 -0.000085672 0.000081153 43 1 -0.000161765 0.000024162 0.000120158 44 1 -0.000442335 0.000281260 -0.000563117 45 1 0.000004582 -0.000419212 0.000798386 46 1 0.000170711 0.000163415 0.000002003 47 1 -0.000150407 -0.000330717 0.000056479 48 1 0.000059834 -0.000204152 0.000237173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634037 RMS 0.000665355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629021 RMS 0.000500230 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= -2.33D-04 DEPred=-4.20D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 2.5227D-01 7.6515D-01 Trust test= 5.54D-01 RLast= 2.55D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00451 0.00596 0.00786 Eigenvalues --- 0.01086 0.01115 0.01241 0.01492 0.01567 Eigenvalues --- 0.01651 0.01686 0.01746 0.01812 0.01874 Eigenvalues --- 0.02044 0.02126 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02219 0.02226 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 0.05357 0.05423 0.05534 0.05620 Eigenvalues --- 0.05877 0.06699 0.07354 0.09582 0.12614 Eigenvalues --- 0.15485 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 --- 0.17711 0.18857 0.20505 0.21860 0.22068 Eigenvalues --- 0.22279 0.22643 0.23203 0.23517 0.23685 Eigenvalues --- 0.23733 0.24298 0.24621 0.24945 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25165 Eigenvalues --- 0.26253 0.27302 0.27875 0.28976 0.29260 Eigenvalues --- 0.30521 0.31051 0.32985 0.34456 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 0.35783 0.35875 0.35960 0.36114 Eigenvalues --- 0.36574 0.39183 0.40456 0.42189 0.42809 Eigenvalues --- 0.43239 0.43321 0.44085 0.46062 0.46693 Eigenvalues --- 0.46954 0.47088 0.47183 0.47405 0.47511 Eigenvalues --- 0.48267 0.48510 0.48648 0.50263 0.51936 Eigenvalues --- 0.52103 0.53261 0.54069 0.56071 0.60130 Eigenvalues --- 0.63409 0.64884 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.35050156D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35386 0.24555 0.40391 -0.00332 Iteration 1 RMS(Cart)= 0.05125418 RMS(Int)= 0.00024993 Iteration 2 RMS(Cart)= 0.00072810 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27737 0.00007 0.00273 -0.00133 0.00140 3.27877 R2 3.24554 0.00043 0.00085 0.00044 0.00129 3.24683 R3 2.56193 0.00094 0.00148 0.00019 0.00166 2.56359 R4 2.54885 -0.00185 -0.00365 0.00004 -0.00362 2.54523 R5 2.66393 -0.00112 -0.00361 0.00039 -0.00322 2.66070 R6 1.84929 -0.00062 -0.00312 0.00095 -0.00217 1.84712 R7 2.55714 -0.00100 0.00025 -0.00128 -0.00103 2.55611 R8 2.53558 0.00150 0.00203 0.00075 0.00277 2.53836 R9 2.74398 -0.00177 -0.00365 -0.00039 -0.00404 2.73995 R10 2.48982 -0.00005 -0.00025 0.00002 -0.00023 2.48959 R11 2.56773 -0.00031 -0.00008 -0.00030 -0.00038 2.56735 R12 2.49804 -0.00263 -0.00231 -0.00145 -0.00376 2.49428 R13 2.45903 -0.00069 -0.00151 0.00028 -0.00123 2.45779 R14 2.61250 -0.00086 -0.00055 -0.00045 -0.00100 2.61150 R15 2.18824 -0.00129 -0.00050 -0.00025 -0.00075 2.18749 R16 2.04341 -0.00024 -0.00006 -0.00043 -0.00049 2.04292 R17 2.04106 0.00017 0.00032 0.00003 0.00034 2.04141 R18 2.93404 -0.00088 -0.00037 -0.00057 -0.00095 2.93309 R19 2.05765 0.00065 0.00055 0.00067 0.00122 2.05887 R20 2.05674 0.00088 0.00084 0.00030 0.00114 2.05788 R21 2.95681 -0.00121 -0.00231 0.00068 -0.00163 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 2.85054 -0.00130 -0.00185 -0.00017 -0.00202 2.84853 R25 2.06183 0.00039 0.00061 0.00015 0.00076 2.06259 R26 2.06244 0.00004 -0.00016 -0.00001 -0.00017 2.06226 R27 2.06257 0.00031 0.00018 0.00038 0.00056 2.06312 R28 2.06237 -0.00029 0.00002 -0.00024 -0.00022 2.06214 R29 2.57631 0.00029 0.00028 0.00002 0.00030 2.57662 R30 2.03991 -0.00014 -0.00007 -0.00020 -0.00027 2.03964 R31 2.78482 -0.00014 -0.00022 0.00014 -0.00008 2.78474 R32 2.70802 0.00081 0.00058 0.00072 0.00130 2.70932 R33 2.64563 -0.00089 -0.00060 -0.00067 -0.00126 2.64437 R34 2.64459 -0.00121 -0.00059 -0.00098 -0.00158 2.64301 R35 2.61440 0.00029 -0.00024 0.00044 0.00020 2.61459 R36 2.04759 0.00020 0.00035 0.00010 0.00045 2.04805 R37 2.64381 -0.00091 -0.00025 -0.00092 -0.00117 2.64264 R38 2.04758 0.00002 0.00021 -0.00008 0.00013 2.04771 R39 2.64201 -0.00063 -0.00040 -0.00053 -0.00093 2.64109 R40 2.61585 0.00040 -0.00018 0.00053 0.00035 2.61620 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 2.63230 -0.00038 -0.00002 -0.00049 -0.00051 2.63179 R44 2.63183 -0.00001 -0.00023 0.00019 -0.00004 2.63179 R45 2.61407 0.00012 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 0.00045 -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 -0.00009 2.04684 R50 2.61251 -0.00021 -0.00030 -0.00004 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Maximum Force 0.002629 0.000002 NO RMS Force 0.000500 0.000001 NO Maximum Displacement 0.211001 0.000006 NO RMS Displacement 0.051392 0.000004 NO Predicted change in Energy=-1.695857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982155 7.899732 6.662784 2 9 0 -1.981464 10.839278 2.835540 3 9 0 2.350017 9.374756 -0.068536 4 8 0 1.087389 8.415199 4.459755 5 7 0 1.132785 11.191059 5.089230 6 7 0 2.147736 10.910585 5.938245 7 7 0 2.718735 12.603149 4.558782 8 7 0 -0.489592 7.382094 6.492058 9 7 0 3.772997 4.283817 12.006523 10 6 0 3.070341 11.780684 5.581361 11 6 0 1.494354 12.198298 4.277424 12 6 0 -0.096898 10.423348 5.116788 13 6 0 -0.054182 9.189164 4.176542 14 6 0 -1.350356 8.336507 4.372549 15 6 0 -1.373153 7.119077 3.437621 16 6 0 -1.476454 7.872258 5.801098 17 6 0 -2.199194 7.204133 8.024821 18 6 0 -0.875891 7.004300 7.763993 19 6 0 2.985636 4.744480 11.293911 20 6 0 0.119967 6.428768 8.685185 21 6 0 -0.123121 6.365116 10.061776 22 6 0 0.810074 5.811074 10.919966 23 6 0 2.013606 5.315792 10.408309 24 6 0 2.271979 5.380651 9.036329 25 6 0 1.329321 5.933801 8.186575 26 6 0 0.066710 9.652390 2.728303 27 6 0 1.169581 9.293237 1.957426 28 6 0 1.271259 9.738197 0.651377 29 6 0 0.311897 10.539088 0.059108 30 6 0 -0.793362 10.904922 0.816592 31 6 0 -0.892623 10.459071 2.121250 32 1 0 4.028655 11.829370 6.079328 33 1 0 0.841420 12.603925 3.518400 34 1 0 0.919168 7.969495 5.313257 35 1 0 -2.207231 8.972979 4.144548 36 1 0 -2.752558 6.969012 8.921180 37 1 0 -1.042632 6.765503 10.472593 38 1 0 0.614504 5.767831 11.984893 39 1 0 3.204989 4.996041 8.641260 40 1 0 1.523807 5.978335 7.122330 41 1 0 1.941685 8.666863 2.382536 42 1 0 0.429708 10.865996 -0.966778 43 1 0 -1.578389 11.530562 0.409405 44 1 0 -0.925103 11.078340 4.848294 45 1 0 -0.231435 10.097048 6.146987 46 1 0 -0.492957 6.496326 3.606079 47 1 0 -2.265889 6.517733 3.620224 48 1 0 -1.383041 7.433625 2.392745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928499 0.000000 3 F 8.713118 5.416661 0.000000 4 O 4.656204 4.234630 4.797957 0.000000 5 N 5.499239 3.860235 5.602068 2.846699 0.000000 6 N 5.992159 5.165477 6.203314 3.088239 1.352634 7 N 7.684342 5.307794 5.654251 4.495556 2.188747 8 N 2.551463 5.248612 7.421286 2.772082 4.371299 9 N 9.341439 12.656809 13.181410 9.013019 10.125693 10 C 7.270762 5.826364 6.182936 4.064061 2.084221 11 C 6.648816 4.000909 5.252801 3.809292 1.343240 12 C 4.133213 2.988089 5.828767 2.422167 1.449917 13 C 4.051797 2.869770 4.882141 1.407983 2.499894 14 C 2.845824 3.004091 5.873156 2.440574 3.850726 15 C 3.687816 3.817387 5.589564 2.962931 5.058515 16 C 1.735048 4.225255 7.166030 2.944024 4.281276 17 C 1.718148 6.339583 9.534639 4.997800 5.967860 18 C 2.539844 6.341845 8.796252 4.094276 5.358926 19 C 8.186421 11.548277 12.286117 7.986439 9.137260 20 C 3.984596 7.621480 9.501557 4.768236 6.052777 21 C 4.699178 8.700003 10.853459 6.086939 7.042247 22 C 6.071828 9.921364 11.654117 6.970847 7.940143 23 C 6.757465 10.189029 11.240669 6.771226 7.974159 24 C 6.291694 9.291833 9.942712 5.617541 7.116052 25 C 4.977515 7.978633 9.001602 4.483866 6.104993 26 C 5.277076 2.369646 3.621171 2.360160 3.012971 27 C 6.427998 3.618068 2.346187 2.653179 3.662141 28 C 7.590026 4.069786 1.346879 4.035824 4.671672 29 C 7.837442 3.613613 2.350722 4.947523 5.138195 30 C 6.928199 2.343512 3.606340 4.796726 4.695461 31 C 5.616216 1.356592 4.060249 3.683268 3.667013 32 H 8.058159 6.901012 6.829289 4.788593 3.126308 33 H 6.829077 3.398374 5.056630 4.300241 2.132742 34 H 4.128730 4.773720 5.743325 0.977454 3.236401 35 H 2.844974 2.290752 6.219326 3.356337 4.119224 36 H 2.453428 7.253176 10.613146 6.061433 6.899668 37 H 4.422993 8.706412 11.376892 6.588832 7.300588 38 H 6.767999 10.778186 12.700672 7.991238 8.788071 39 H 7.115233 9.733914 9.785942 5.801711 7.435670 40 H 4.920025 7.368328 7.995427 3.635667 5.608822 41 H 6.569111 4.507294 2.583718 2.260088 3.788414 42 H 8.868469 4.502454 2.591953 5.990510 6.105343 43 H 7.366018 2.554696 4.506473 5.763436 5.419085 44 H 4.198497 2.285656 6.148482 3.360567 2.075008 45 H 3.558188 3.818270 6.768923 2.722988 2.043723 46 H 4.184388 4.655172 5.465405 2.628371 5.184910 47 H 3.417621 4.401407 6.563240 3.943307 5.962293 48 H 4.583410 3.486065 4.874589 3.367349 5.264857 6 7 8 9 10 6 N 0.000000 7 N 2.256930 0.000000 8 N 4.439871 6.425756 0.000000 9 N 9.131239 11.215686 7.627471 0.000000 10 C 1.317437 1.358582 5.731500 9.898457 0.000000 11 C 2.200782 1.319915 5.660077 11.294698 2.087676 12 C 2.439379 3.604260 3.360775 10.006917 3.477009 13 C 3.303835 4.414801 2.969293 10.000917 4.295595 14 C 4.616701 5.898850 2.478737 10.047417 5.732901 15 C 5.746766 6.933658 3.190524 10.389786 6.787551 16 C 4.731278 6.443935 1.300609 8.884872 5.999786 17 C 6.081725 8.083862 2.302991 7.749146 7.394817 18 C 5.266378 7.385244 1.381945 6.856548 6.568902 19 C 8.210121 10.353352 6.487836 1.157568 9.063585 20 C 5.634200 7.867896 2.467833 5.383004 6.854301 21 C 6.543821 8.790458 3.729803 4.826343 7.720149 22 C 7.253406 9.499470 4.874793 3.506000 8.321403 23 C 7.162484 9.371219 5.086514 2.591278 8.137011 24 C 6.339853 8.509553 4.255040 3.504020 7.316735 25 C 5.522062 7.718262 2.877045 4.825557 6.633576 26 C 4.027090 4.369310 4.430528 11.342113 4.657401 27 C 4.406759 4.485806 5.193093 11.526336 4.788861 28 C 5.485771 5.056773 6.539524 12.843220 5.631447 29 C 6.170297 5.504570 7.210537 13.922943 6.296496 30 C 5.906050 5.405811 6.686816 13.780610 6.196628 31 C 4.900724 4.855980 5.360427 12.554696 5.424400 32 H 2.098077 2.150973 6.353202 9.598561 1.081068 33 H 3.229475 2.146324 6.154815 12.242000 3.146685 34 H 3.248076 5.027765 1.928528 8.156493 4.384585 35 H 5.092878 6.133096 3.315419 10.934442 6.148204 36 H 6.960372 8.983823 3.345487 7.701460 8.259100 37 H 6.922461 9.121357 4.065795 5.630453 8.123591 38 H 8.084595 10.310020 5.830618 3.489820 9.120897 39 H 6.588315 8.647032 4.895125 3.486387 7.443957 40 H 5.110620 7.203319 2.534079 5.637871 6.199485 41 H 4.209491 4.564450 4.944686 10.732471 4.604588 42 H 7.115683 6.228094 8.283533 14.926795 7.119531 43 H 6.696002 6.069024 7.442710 14.684883 6.958619 44 H 3.264732 3.960609 4.068644 10.930596 4.122409 45 H 2.523067 4.184070 2.748944 9.174056 3.749172 46 H 5.647826 6.965336 3.018853 9.677862 6.672577 47 H 6.644581 7.922100 3.485654 10.573010 7.747262 48 H 6.093127 6.945521 4.195864 11.354767 6.992625 11 12 13 14 15 11 C 0.000000 12 C 2.527264 0.000000 13 C 3.385709 1.552127 0.000000 14 C 4.797381 2.545576 1.563813 0.000000 15 C 5.892908 3.920031 2.563387 1.535170 0.000000 16 C 5.464605 2.979852 2.529087 1.507375 2.482736 17 C 7.254445 4.820752 4.832254 3.916872 4.661757 18 C 6.689682 4.393679 4.280028 3.674477 4.356367 19 C 10.344778 8.939151 8.924834 8.922373 9.292957 20 C 7.389505 5.360705 5.289421 4.939650 5.499351 21 C 8.372633 6.397097 6.528092 6.144900 6.783102 22 C 9.240576 7.468102 7.591588 7.342611 7.903344 23 C 9.231808 7.651245 7.623233 7.541309 7.956913 24 C 8.350581 6.811988 6.597979 6.603729 6.903234 25 C 7.385975 5.622609 5.347133 5.244088 5.591137 26 C 3.304481 2.515155 1.525316 2.538341 2.999003 27 C 3.731923 3.586459 2.536317 3.619149 3.658340 28 C 4.387491 4.720294 3.805918 4.762848 4.649286 29 C 4.684589 5.075493 4.348513 5.120568 5.094136 30 C 4.345552 4.382769 3.844408 4.421745 4.640967 31 C 3.656728 3.099629 2.557317 3.127802 3.622058 32 H 3.131397 4.463582 5.221191 6.636787 7.638391 33 H 1.080265 2.861852 3.591078 4.872813 5.915608 34 H 4.391647 2.663153 1.930576 2.484022 3.081551 35 H 4.911423 2.739038 2.164112 1.091475 2.152298 36 H 8.182064 5.784321 5.892530 4.952399 5.656385 37 H 8.621583 6.554303 6.818462 6.306606 7.051602 38 H 10.076217 8.327714 8.551200 8.270825 8.878768 39 H 8.593128 7.264986 6.938168 7.080379 7.248760 40 H 6.839759 5.138777 4.634344 4.624184 4.823976 41 H 4.032585 3.836300 2.733997 3.860936 3.807493 42 H 5.514539 6.122338 5.431358 6.170523 6.057099 43 H 4.984896 5.057686 4.690060 5.095144 5.354756 44 H 2.726532 1.089508 2.186033 2.815106 4.226880 45 H 3.299829 1.088982 2.176769 2.738634 4.184793 46 H 6.075574 4.226181 2.787352 2.169994 1.091303 47 H 6.843988 4.711482 3.512504 2.170745 1.091758 48 H 5.876523 4.244174 2.833675 2.176209 1.091240 16 17 18 19 20 16 C 0.000000 17 C 2.431808 0.000000 18 C 2.228673 1.363486 0.000000 19 C 7.737199 6.604492 5.698992 0.000000 20 C 3.598636 2.532939 1.473623 4.225439 0.000000 21 C 4.717665 3.027080 2.501006 3.716045 1.399338 22 C 5.973232 4.402064 3.771795 2.451639 2.419099 23 C 6.320002 5.195626 4.265285 1.433713 2.791727 24 C 5.543065 4.933520 3.763530 2.451672 2.419298 25 C 4.161789 3.753709 2.487470 3.716639 1.398621 26 C 3.871989 6.259504 5.767066 10.294531 6.773406 27 C 4.877961 7.247502 6.568060 10.543207 7.387125 28 C 6.127910 8.534237 7.916675 11.880229 8.764694 29 C 6.578801 8.993335 8.559837 12.920803 9.557236 30 C 5.874433 8.223793 7.967938 12.728161 9.098620 31 C 4.535828 6.866869 6.616363 11.481949 7.768778 32 H 6.785453 7.997741 7.083358 8.858636 7.157851 33 H 5.742118 7.662304 7.233948 11.261754 8.083856 34 H 2.446722 4.202682 3.187467 7.102059 3.792422 35 H 2.118910 4.264434 4.329959 9.795890 5.701425 36 H 3.489872 1.079330 2.205041 6.595852 2.932398 37 H 4.820371 2.742557 2.724214 4.581053 2.158670 38 H 6.858575 5.065771 4.643935 2.673382 3.401394 39 H 6.185067 5.870337 4.632092 2.673567 3.401763 40 H 3.786049 4.022164 2.687542 4.589274 2.148527 41 H 4.899147 7.149954 6.297851 9.792218 6.931891 42 H 7.641993 10.058291 9.635540 13.940237 10.627573 43 H 6.516435 8.780543 8.664323 13.614467 9.869207 44 H 3.389806 5.169440 5.010142 9.846708 6.118204 45 H 2.572820 3.970805 3.548960 8.092612 4.474619 46 H 2.771022 4.789313 4.206295 8.618140 5.116400 47 H 2.685919 4.458259 4.397689 9.466173 5.599470 48 H 3.437731 5.695529 5.412192 10.273636 6.547027 21 22 23 24 25 21 C 0.000000 22 C 1.383584 0.000000 23 C 2.405570 1.398423 0.000000 24 C 2.785178 2.422916 1.397602 0.000000 25 C 2.410810 2.784979 2.405469 1.384435 0.000000 26 C 8.038784 9.078086 9.032109 7.931088 6.724197 27 C 8.713522 9.621946 9.378159 8.162995 7.079098 28 C 10.093443 11.003586 10.738085 9.502477 8.441327 29 C 10.847334 11.855823 11.716850 10.537641 9.396783 30 C 10.321458 11.427881 11.450698 10.367158 9.139720 31 C 8.966858 10.095566 10.177172 9.144581 7.886905 32 H 7.934432 8.367253 8.076336 7.308607 6.817963 33 H 9.092241 10.046242 10.097611 9.201615 8.156007 34 H 5.119457 6.008816 5.848033 4.732175 3.545170 35 H 6.793972 8.062758 8.391971 7.543054 6.171044 36 H 2.929093 4.245976 5.259373 5.270875 4.274698 37 H 1.083781 2.131571 3.383251 3.868761 3.397613 38 H 2.144579 1.083599 2.155793 3.404580 3.868557 39 H 3.868921 3.404762 2.155016 1.083749 2.145754 40 H 3.391506 3.867743 3.387702 2.140182 1.082785 41 H 8.278418 9.073246 8.697579 7.428408 6.444493 42 H 11.924452 12.922523 12.755630 11.556172 10.436461 43 H 11.043908 12.202015 12.308690 11.272557 10.013135 44 H 7.073758 8.223146 8.529756 7.760453 6.533975 45 H 5.409679 6.498895 6.786714 6.071225 4.891677 46 H 6.467613 7.460590 7.344851 6.194934 4.961660 47 H 6.790313 7.952808 8.113990 7.156773 5.841068 48 H 7.844944 8.952984 8.959446 7.855640 6.570756 26 27 28 29 30 26 C 0.000000 27 C 1.392683 0.000000 28 C 2.402482 1.383507 0.000000 29 C 2.823287 2.427216 1.382962 0.000000 30 C 2.441966 2.784273 2.377225 1.388961 0.000000 31 C 1.392683 2.374594 2.713406 2.389498 1.382306 32 H 5.627221 5.621063 6.437304 7.191812 7.197419 33 H 3.152140 3.674913 4.076392 4.063330 3.585930 34 H 3.200126 3.616158 4.998540 5.880277 5.636443 35 H 2.763722 4.035955 4.988757 5.048715 4.099600 36 H 7.314405 8.323405 9.604641 10.033576 9.220314 37 H 8.338992 9.153764 10.518901 11.158645 10.508819 38 H 10.053574 10.643623 12.026792 12.848378 12.373470 39 H 8.154351 8.202586 9.490289 10.618318 10.589009 40 H 5.910101 6.147381 7.488229 8.494604 8.330838 41 H 2.146241 1.081299 2.143394 3.399963 3.865433 42 H 3.906178 3.401757 2.144426 1.083139 2.162828 43 H 3.407516 3.866954 3.375146 2.163079 1.083279 44 H 2.740691 3.991418 4.922814 4.975667 4.037580 45 H 3.460349 4.490143 5.708642 6.128040 5.420474 46 H 3.323321 3.647575 4.727838 5.438080 5.225629 47 H 4.007820 4.719192 5.629996 5.958004 5.410740 48 H 2.671572 3.188030 3.922846 4.238228 3.857704 31 32 33 34 35 31 C 0.000000 32 H 6.462436 0.000000 33 H 3.091817 4.161341 0.000000 34 H 4.435029 5.015417 4.970462 0.000000 35 H 2.833795 7.126614 4.782269 3.485288 0.000000 36 H 7.866315 8.813856 8.594123 5.244011 5.208597 37 H 9.132900 8.406038 9.273490 5.649514 6.802455 38 H 11.025907 9.125480 10.884171 7.032132 8.927832 39 H 9.441697 7.344133 9.471538 5.014181 8.082609 40 H 7.136310 6.449553 7.573137 2.757363 5.635222 41 H 3.363567 5.293691 4.242785 3.181350 4.517953 42 H 3.383795 7.970452 4.827703 6.933118 6.054966 43 H 2.132787 7.979740 4.083311 6.554902 4.570335 44 H 2.796662 5.159381 2.686379 3.644508 2.563524 45 H 4.095703 4.599335 3.787468 2.558412 3.029367 46 H 4.250623 7.416420 6.252281 2.660598 3.059820 47 H 4.434740 8.595462 6.834286 3.888260 2.511292 48 H 3.076937 7.886692 5.739976 3.757221 2.473401 36 37 38 39 40 36 H 0.000000 37 H 2.317789 0.000000 38 H 4.708108 2.455301 0.000000 39 H 6.281985 4.952480 4.299553 0.000000 40 H 4.743901 4.293076 4.951330 2.469498 0.000000 41 H 8.226329 8.830082 10.117859 7.364951 5.465204 42 H 11.094369 12.240957 13.920173 11.596247 9.514197 43 H 9.728140 11.147222 13.115250 11.547471 9.247389 44 H 6.067501 7.088520 9.027898 8.272763 6.097413 45 H 4.882296 5.519791 7.317027 6.637068 4.582135 46 H 5.794784 6.893737 8.483024 6.424850 4.086523 47 H 5.342344 6.965107 8.878441 7.580030 5.188207 48 H 6.686696 8.114567 9.938529 8.126239 5.739042 41 42 43 44 45 41 H 0.000000 42 H 4.282541 0.000000 43 H 4.948225 2.523486 0.000000 44 H 4.484826 5.974585 4.509437 0.000000 45 H 4.575912 7.185683 6.065401 1.769382 0.000000 46 H 3.483644 6.391897 6.061388 4.767043 4.414726 47 H 4.884088 6.871261 5.992534 4.909684 4.830635 48 H 3.546094 5.133578 4.555951 4.418526 4.744928 46 47 48 46 H 0.000000 47 H 1.773118 0.000000 48 H 1.772839 1.767762 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302110 0.0724533 0.0653766 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9333943485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.008757 0.001206 0.003148 Rot= 1.000000 0.000145 -0.000193 0.000026 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 3.44D-15 for 3468. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1366 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3468. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2809 2689. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77822608 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 -0.000012943 0.000004358 -0.000122667 2 9 -0.000334290 -0.000154369 0.000086930 3 9 -0.000371906 0.000133775 0.000189272 4 8 -0.000690161 -0.000144859 0.000524420 5 7 -0.000401535 -0.000742057 0.000115889 6 7 -0.000006244 0.000134405 -0.000223001 7 7 -0.000364232 -0.000347868 0.000127397 8 7 0.000103272 0.000037403 -0.000284649 9 7 -0.000358597 0.000113740 -0.000150704 10 6 0.000260741 0.000195868 -0.000010106 11 6 0.000186609 0.000397779 0.000154822 12 6 0.000340997 0.000116182 0.000055524 13 6 0.000110147 0.000021458 0.000203904 14 6 0.000444988 0.000137004 0.000057728 15 6 -0.000002914 0.000001234 0.000060635 16 6 -0.000062352 -0.000031854 0.000063022 17 6 -0.000024086 0.000122140 0.000110594 18 6 0.000157195 -0.000093000 -0.000191906 19 6 0.000593963 -0.000181147 0.000198362 20 6 0.000105587 -0.000027477 0.000021840 21 6 0.000137727 -0.000077696 -0.000199367 22 6 0.000058181 0.000004954 -0.000323386 23 6 -0.000096219 -0.000020462 0.000127124 24 6 -0.000291322 0.000091312 0.000161143 25 6 -0.000171949 0.000052177 0.000066393 26 6 0.000036891 -0.000075036 -0.000174285 27 6 -0.000057556 -0.000130631 -0.000013839 28 6 0.000312150 -0.000083363 -0.000265769 29 6 0.000087339 -0.000026869 -0.000045456 30 6 0.000007199 -0.000051624 0.000077151 31 6 0.000154890 0.000091553 -0.000113500 32 1 0.000011161 0.000003986 -0.000002002 33 1 0.000051707 -0.000011927 -0.000137250 34 1 0.000087881 0.000184725 -0.000182393 35 1 -0.000111521 0.000299704 -0.000179117 36 1 0.000023320 0.000004509 -0.000013011 37 1 -0.000055303 0.000068145 -0.000023239 38 1 0.000092106 -0.000042326 0.000030553 39 1 0.000022587 -0.000009630 0.000079315 40 1 -0.000046830 0.000057695 -0.000032577 41 1 -0.000018349 0.000086016 0.000053489 42 1 0.000034932 -0.000023198 0.000023583 43 1 -0.000046606 0.000007062 0.000028766 44 1 0.000035606 0.000013386 -0.000121025 45 1 0.000015249 -0.000076684 0.000158771 46 1 0.000025169 0.000043795 -0.000004617 47 1 -0.000032775 -0.000068426 0.000022284 48 1 0.000060099 -0.000003862 0.000014958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742057 RMS 0.000180936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795922 RMS 0.000149696 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= -1.67D-04 DEPred=-1.70D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 4.2426D-01 4.0481D-01 Trust test= 9.87D-01 RLast= 1.35D-01 DXMaxT set to 4.05D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00303 0.00616 0.00724 0.00854 Eigenvalues --- 0.01082 0.01115 0.01273 0.01500 0.01615 Eigenvalues --- 0.01659 0.01687 0.01811 0.01827 0.01993 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 0.02486 Eigenvalues --- 0.02538 0.02574 0.02832 0.04183 0.04485 Eigenvalues --- 0.04991 0.05359 0.05400 0.05541 0.05611 Eigenvalues --- 0.05869 0.06750 0.07404 0.09583 0.12704 Eigenvalues --- 0.15651 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 0.16625 Eigenvalues --- 0.17447 0.18881 0.20936 0.21955 0.22004 Eigenvalues --- 0.22356 0.22824 0.23208 0.23514 0.23687 Eigenvalues --- 0.23776 0.24026 0.24579 0.24813 0.24977 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25191 Eigenvalues --- 0.26159 0.26865 0.27626 0.28984 0.29548 Eigenvalues --- 0.30695 0.31244 0.32809 0.34445 0.34566 Eigenvalues --- 0.34667 0.34711 0.34875 0.34977 0.35265 Eigenvalues --- 0.35465 0.35524 0.35533 0.35576 0.35616 Eigenvalues --- 0.35648 0.35776 0.35875 0.35915 0.36099 Eigenvalues --- 0.37639 0.38193 0.40293 0.42158 0.42797 Eigenvalues --- 0.43326 0.43449 0.44160 0.46058 0.46094 Eigenvalues --- 0.46929 0.47084 0.47191 0.47232 0.47428 Eigenvalues --- 0.48227 0.48410 0.48585 0.50129 0.51780 Eigenvalues --- 0.52211 0.53233 0.54080 0.56015 0.59882 Eigenvalues --- 0.63271 0.65019 1.29799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.08649903D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48479 0.33756 0.05670 -0.10252 0.22347 Iteration 1 RMS(Cart)= 0.01922417 RMS(Int)= 0.00006714 Iteration 2 RMS(Cart)= 0.00012274 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 3.27877 -0.00012 0.00049 -0.00102 -0.00053 3.27823 R2 3.24683 0.00011 0.00017 0.00033 0.00050 3.24733 R3 2.56359 0.00027 0.00025 0.00030 0.00054 2.56413 R4 2.54523 -0.00043 -0.00065 -0.00017 -0.00082 2.54442 R5 2.66070 -0.00044 -0.00069 -0.00010 -0.00080 2.65991 R6 1.84712 -0.00026 -0.00039 0.00013 -0.00026 1.84686 R7 2.55611 0.00001 -0.00005 -0.00038 -0.00043 2.55568 R8 2.53836 0.00018 0.00045 0.00022 0.00067 2.53903 R9 2.73995 -0.00042 -0.00047 -0.00078 -0.00124 2.73870 R10 2.48959 0.00006 -0.00007 0.00014 0.00006 2.48966 R11 2.56735 -0.00019 0.00003 -0.00042 -0.00039 2.56696 R12 2.49428 -0.00027 -0.00050 -0.00056 -0.00106 2.49322 R13 2.45779 -0.00020 -0.00012 -0.00016 -0.00028 2.45752 R14 2.61150 -0.00022 0.00009 -0.00066 -0.00057 2.61093 R15 2.18749 -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 2.05887 0.00001 -0.00004 0.00041 0.00037 2.05924 R20 2.05788 0.00017 -0.00013 0.00073 0.00060 2.05848 R21 2.95518 -0.00080 0.00093 -0.00315 -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 2.84853 -0.00049 0.00064 -0.00212 -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 2.06226 R27 2.06312 0.00007 0.00001 0.00029 0.00030 2.06342 R28 2.06214 -0.00002 0.00009 -0.00025 -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 2.78474 -0.00005 0.00007 -0.00015 -0.00008 2.78467 R32 2.70932 0.00022 0.00003 0.00068 0.00071 2.71003 R33 2.64437 -0.00023 -0.00004 -0.00062 -0.00066 2.64371 R34 2.64301 -0.00029 0.00002 -0.00091 -0.00089 2.64212 R35 2.61459 0.00004 -0.00007 0.00028 0.00021 2.61480 R36 2.04805 0.00006 0.00004 0.00015 0.00020 2.04824 R37 2.64264 -0.00021 0.00001 -0.00072 -0.00070 2.64194 R38 2.04771 0.00002 0.00003 -0.00002 0.00002 2.04772 R39 2.64109 -0.00016 -0.00005 -0.00043 -0.00048 2.64060 R40 2.61620 0.00007 -0.00006 0.00035 0.00029 2.61649 R41 2.04799 -0.00001 0.00004 -0.00012 -0.00008 2.04791 R42 2.04617 0.00003 -0.00002 0.00011 0.00009 2.04626 R43 2.63179 -0.00005 -0.00004 -0.00023 -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 2.61448 R46 2.04336 -0.00004 0.00003 -0.00007 -0.00003 2.04332 R47 2.61342 -0.00006 0.00015 -0.00032 -0.00017 2.61324 R48 2.62476 0.00009 -0.00005 0.00033 0.00028 2.62503 R49 2.04684 -0.00003 0.00002 -0.00012 -0.00010 2.04674 R50 2.61218 -0.00007 -0.00002 -0.00012 -0.00015 2.61203 R51 2.04710 0.00003 0.00001 0.00007 0.00008 2.04718 A1 1.56262 -0.00020 0.00024 -0.00105 -0.00082 1.56181 A2 1.86164 0.00001 -0.00024 0.00245 0.00220 1.86384 A3 1.91012 -0.00018 -0.00018 0.00052 0.00034 1.91047 A4 2.11140 0.00022 -0.00078 0.00093 0.00015 2.11155 A5 2.26116 -0.00004 0.00093 -0.00134 -0.00041 2.26075 A6 1.79107 0.00015 0.00003 -0.00112 -0.00109 1.78998 A7 1.78731 0.00023 0.00006 -0.00061 -0.00056 1.78675 A8 1.96048 -0.00009 0.00047 -0.00065 -0.00018 1.96030 A9 2.00698 -0.00019 0.00002 0.00114 0.00117 2.00814 A10 2.12439 0.00010 0.00003 -0.00062 -0.00058 2.12381 A11 2.15179 0.00009 -0.00007 -0.00051 -0.00058 2.15122 A12 1.92929 -0.00002 0.00007 0.00007 0.00014 1.92943 A13 2.14541 0.00007 -0.00012 0.00087 0.00075 2.14615 A14 2.20841 -0.00006 0.00005 -0.00091 -0.00086 2.20755 A15 1.96727 0.00003 -0.00014 0.00105 0.00091 1.96819 A16 1.89832 -0.00001 0.00074 -0.00096 -0.00022 1.89810 A17 1.85606 -0.00002 -0.00067 -0.00005 -0.00072 1.85534 A18 1.92801 -0.00003 -0.00008 -0.00023 -0.00031 1.92770 A19 1.91582 -0.00004 0.00010 -0.00078 -0.00067 1.91515 A20 1.89585 0.00006 0.00004 0.00099 0.00103 1.89688 A21 1.91512 -0.00022 0.00047 -0.00134 -0.00088 1.91424 A22 1.92527 -0.00007 0.00137 -0.00239 -0.00102 1.92424 A23 1.86885 0.00025 -0.00104 0.00228 0.00125 1.87010 A24 1.91220 0.00008 0.00103 -0.00175 -0.00072 1.91149 A25 1.91332 0.00026 -0.00019 0.00224 0.00204 1.91536 A26 1.92867 -0.00030 -0.00168 0.00106 -0.00062 1.92805 A27 1.94805 0.00024 -0.00062 0.00096 0.00033 1.94838 A28 1.93483 -0.00046 0.00276 -0.00622 -0.00346 1.93137 A29 1.88239 -0.00001 -0.00104 0.00131 0.00028 1.88266 A30 1.90888 -0.00000 0.00028 -0.00159 -0.00131 1.90756 A31 1.90029 -0.00005 -0.00079 0.00258 0.00179 1.90208 A32 1.88798 0.00029 -0.00068 0.00325 0.00257 1.89055 A33 1.92469 -0.00007 -0.00033 -0.00030 -0.00063 1.92406 A34 1.92526 0.00005 0.00030 0.00036 0.00067 1.92592 A35 1.93336 0.00000 -0.00023 0.00029 0.00007 1.93344 A36 1.89588 0.00001 0.00027 -0.00029 -0.00002 1.89586 A37 1.89611 -0.00001 -0.00012 -0.00040 -0.00052 1.89558 A38 1.88758 0.00001 0.00011 0.00032 0.00043 1.88801 A39 1.98296 0.00028 -0.00055 0.00146 0.00092 1.98388 A40 2.13931 0.00051 -0.00101 0.00260 0.00159 2.14090 A41 2.16045 -0.00079 0.00142 -0.00384 -0.00241 2.15804 A42 1.92832 0.00002 -0.00013 0.00061 0.00048 1.92881 A43 2.10937 0.00000 0.00035 -0.00050 -0.00015 2.10922 A44 2.24532 -0.00002 -0.00026 -0.00008 -0.00034 2.24498 A45 1.99029 -0.00001 -0.00003 -0.00037 -0.00040 1.98989 A46 2.08659 -0.00003 0.00009 -0.00010 -0.00001 2.08657 A47 2.20623 0.00004 -0.00006 0.00048 0.00042 2.20665 A48 2.11219 0.00004 0.00004 0.00029 0.00033 2.11252 A49 2.09405 0.00002 0.00002 0.00012 0.00015 2.09419 A50 2.07695 -0.00007 -0.00007 -0.00042 -0.00048 2.07647 A51 2.10741 0.00005 0.00002 0.00029 0.00031 2.10772 A52 2.09842 -0.00008 -0.00007 -0.00055 -0.00062 2.09779 A53 2.07723 0.00003 0.00005 0.00026 0.00031 2.07754 A54 2.08904 0.00011 0.00010 0.00048 0.00058 2.08963 A55 2.09882 0.00005 0.00013 0.00045 0.00058 2.09940 A56 2.09529 -0.00016 -0.00023 -0.00094 -0.00116 2.09412 A57 2.09280 0.00014 0.00006 0.00053 0.00060 2.09340 A58 2.09385 0.00009 0.00011 0.00055 0.00066 2.09451 A59 2.09652 -0.00023 -0.00017 -0.00109 -0.00126 2.09526 A60 2.08887 0.00016 0.00013 0.00082 0.00095 2.08982 A61 2.09502 -0.00017 -0.00020 -0.00096 -0.00116 2.09386 A62 2.09929 0.00000 0.00007 0.00014 0.00021 2.09950 A63 2.10754 -0.00002 -0.00002 -0.00008 -0.00010 2.10744 A64 2.08421 -0.00006 -0.00010 -0.00047 -0.00058 2.08363 A65 2.09141 0.00008 0.00012 0.00056 0.00068 2.09209 A66 2.10597 0.00012 -0.00009 -0.00015 -0.00023 2.10574 A67 2.13551 -0.00019 -0.00002 -0.00017 -0.00019 2.13532 A68 2.04159 0.00006 0.00013 0.00030 0.00043 2.04202 A69 2.09184 -0.00003 0.00004 -0.00024 -0.00020 2.09165 A70 2.09120 -0.00004 -0.00026 -0.00000 -0.00026 2.09094 A71 2.10014 0.00007 0.00021 0.00024 0.00046 2.10060 A72 2.06764 0.00007 0.00027 -0.00002 0.00025 2.06790 A73 2.07484 -0.00006 0.00001 -0.00028 -0.00027 2.07457 A74 2.14071 -0.00000 -0.00029 0.00031 0.00002 2.14072 A75 2.06120 0.00000 0.00025 -0.00022 0.00002 2.06123 A76 2.10013 -0.00004 -0.00040 0.00010 -0.00030 2.09982 A77 2.12186 0.00004 0.00016 0.00012 0.00028 2.12214 A78 2.07935 0.00001 -0.00009 0.00016 0.00007 2.07942 A79 2.12208 0.00005 0.00019 0.00011 0.00031 2.12239 A80 2.08175 -0.00005 -0.00010 -0.00027 -0.00038 2.08138 A81 2.07797 -0.00002 0.00007 0.00011 0.00018 2.07815 A82 2.05352 0.00006 -0.00002 0.00020 0.00018 2.05370 A83 2.15168 -0.00004 -0.00004 -0.00031 -0.00035 2.15133 A84 3.14445 -0.00026 -0.00342 -0.00465 -0.00806 3.13638 A85 3.14015 0.00011 0.00388 -0.00191 0.00197 3.14212 D1 -0.00037 0.00005 0.00328 -0.00458 -0.00131 -0.00168 D2 3.10993 0.00006 -0.00094 0.00297 0.00204 3.11197 D3 0.00800 -0.00006 -0.00271 0.00321 0.00050 0.00850 D4 -3.11491 -0.00002 -0.00087 0.00157 0.00070 -3.11422 D5 1.26915 -0.00020 -0.00915 0.00642 -0.00273 1.26642 D6 -0.83915 -0.00011 -0.01161 0.01098 -0.00063 -0.83978 D7 -2.93867 0.00015 -0.00973 0.00968 -0.00005 -2.93872 D8 0.00185 0.00000 -0.00032 0.00052 0.00021 0.00206 D9 3.11261 0.00004 -0.00119 0.00389 0.00269 3.11530 D10 -0.00272 0.00001 -0.00018 0.00040 0.00022 -0.00250 D11 -3.13161 -0.00005 -0.00017 -0.00160 -0.00177 -3.13338 D12 -3.11002 -0.00003 0.00086 -0.00340 -0.00255 -3.11257 D13 0.04427 -0.00010 0.00087 -0.00540 -0.00454 0.03974 D14 -1.56569 0.00002 -0.00227 0.00449 0.00223 -1.56346 D15 2.57318 0.00004 -0.00260 0.00477 0.00217 2.57535 D16 0.53435 -0.00002 -0.00266 0.00412 0.00146 0.53581 D17 1.53819 0.00006 -0.00338 0.00866 0.00527 1.54347 D18 -0.60613 0.00008 -0.00372 0.00893 0.00522 -0.60091 D19 -2.64496 0.00003 -0.00377 0.00828 0.00451 -2.64045 D20 -0.00045 -0.00001 0.00071 -0.00130 -0.00059 -0.00104 D21 3.13385 0.00000 -0.00013 0.00049 0.00036 3.13421 D22 -0.00111 0.00002 -0.00082 0.00154 0.00072 -0.00039 D23 -3.13528 0.00000 0.00004 -0.00028 -0.00024 -3.13553 D24 0.00225 -0.00002 0.00056 -0.00110 -0.00054 0.00172 D25 3.13058 0.00005 0.00056 0.00100 0.00155 3.13213 D26 -0.00736 -0.00003 -0.00289 0.00462 0.00173 -0.00563 D27 -3.11723 -0.00006 0.00142 -0.00317 -0.00174 -3.11897 D28 0.01390 -0.00003 0.00074 -0.00210 -0.00135 0.01255 D29 -3.14030 0.00000 0.00081 -0.00164 -0.00083 -3.14114 D30 0.92422 0.00015 -0.00636 -0.00165 -0.00800 0.91621 D31 3.04039 -0.00002 -0.00371 -0.00656 -0.01028 3.03012 D32 -1.12354 -0.00018 -0.00526 -0.00494 -0.01020 -1.13375 D33 3.05185 0.00014 -0.00557 -0.00231 -0.00788 3.04397 D34 -1.11516 -0.00003 -0.00292 -0.00723 -0.01015 -1.12531 D35 1.00409 -0.00019 -0.00447 -0.00561 -0.01008 0.99401 D36 -1.14114 0.00018 -0.00550 -0.00173 -0.00723 -1.14836 D37 0.97504 -0.00000 -0.00285 -0.00665 -0.00950 0.96554 D38 3.09428 -0.00016 -0.00440 -0.00502 -0.00942 3.08486 D39 -1.05605 -0.00010 -0.00484 0.00015 -0.00470 -1.06075 D40 1.07660 -0.00026 -0.00297 -0.00563 -0.00859 1.06801 D41 3.14051 -0.00018 -0.00285 -0.00444 -0.00728 3.13323 D42 3.11710 0.00016 -0.00696 0.00446 -0.00250 3.11459 D43 -1.03344 0.00000 -0.00508 -0.00132 -0.00640 -1.03984 D44 1.03047 0.00009 -0.00496 -0.00013 -0.00509 1.02538 D45 1.00712 -0.00003 -0.00631 0.00213 -0.00418 1.00294 D46 3.13977 -0.00018 -0.00443 -0.00365 -0.00808 3.13169 D47 -1.07951 -0.00010 -0.00431 -0.00245 -0.00677 -1.08627 D48 -0.00230 -0.00017 -0.01103 -0.00387 -0.01490 -0.01720 D49 -3.12751 -0.00024 -0.01303 -0.00272 -0.01575 3.13993 D50 2.07423 -0.00014 -0.01117 -0.00293 -0.01410 2.06013 D51 -1.05098 -0.00021 -0.01318 -0.00177 -0.01495 -1.06592 D52 -2.09965 -0.00006 -0.01109 -0.00297 -0.01407 -2.11371 D53 1.05833 -0.00013 -0.01310 -0.00182 -0.01491 1.04342 D54 1.00747 -0.00020 0.00171 -0.00650 -0.00480 1.00267 D55 3.10162 -0.00020 0.00202 -0.00681 -0.00480 3.09682 D56 -1.09219 -0.00014 0.00221 -0.00599 -0.00378 -1.09597 D57 -1.14003 0.00023 -0.00158 0.00187 0.00029 -1.13974 D58 0.95412 0.00023 -0.00127 0.00156 0.00029 0.95441 D59 3.04349 0.00028 -0.00108 0.00238 0.00131 3.04480 D60 3.08349 -0.00009 -0.00046 -0.00263 -0.00310 3.08039 D61 -1.10554 -0.00009 -0.00015 -0.00295 -0.00310 -1.10864 D62 0.98383 -0.00004 0.00004 -0.00213 -0.00208 0.98175 D63 2.40101 -0.00008 -0.00301 -0.00147 -0.00448 2.39653 D64 -0.77508 -0.00005 -0.00769 0.00697 -0.00073 -0.77581 D65 -1.72684 -0.00009 -0.00174 -0.00554 -0.00728 -1.73413 D66 1.38025 -0.00006 -0.00642 0.00289 -0.00353 1.37673 D67 0.34050 0.00002 -0.00292 -0.00147 -0.00439 0.33612 D68 -2.83558 0.00005 -0.00761 0.00697 -0.00063 -2.83621 D69 -0.01389 0.00006 0.00173 -0.00139 0.00034 -0.01355 D70 3.14133 0.00004 0.00166 -0.00187 -0.00022 3.14112 D71 3.10717 0.00001 -0.00027 0.00040 0.00013 3.10730 D72 -0.02079 -0.00002 -0.00035 -0.00008 -0.00043 -0.02122 D73 2.84183 -0.00001 -0.00051 0.00072 0.00021 2.84204 D74 -0.30141 -0.00001 -0.00076 0.00097 0.00021 -0.30120 D75 -0.31407 0.00002 -0.00043 0.00122 0.00079 -0.31328 D76 2.82587 0.00002 -0.00068 0.00147 0.00079 2.82666 D77 3.12993 -0.00000 -0.00034 0.00011 -0.00023 3.12971 D78 -0.02869 -0.00002 -0.00053 -0.00041 -0.00094 -0.02963 D79 -0.01003 -0.00001 -0.00009 -0.00013 -0.00022 -0.01026 D80 3.11453 -0.00002 -0.00028 -0.00066 -0.00094 3.11359 D81 -3.13313 0.00000 0.00034 -0.00005 0.00029 -3.13284 D82 0.00004 0.00002 0.00031 0.00061 0.00092 0.00096 D83 0.00686 0.00001 0.00009 0.00019 0.00029 0.00714 D84 3.14002 0.00002 0.00006 0.00086 0.00092 3.14093 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 -3.11819 0.00002 0.00020 0.00046 0.00066 -3.11752 D88 0.01449 0.00001 0.00013 0.00028 0.00041 0.01491 D89 3.13822 -0.00000 0.00010 -0.00002 0.00008 3.13830 D90 0.00015 0.00000 0.00005 0.00022 0.00027 0.00042 D91 0.00552 0.00000 0.00017 0.00015 0.00032 0.00584 D92 -3.13255 0.00001 0.00012 0.00038 0.00051 -3.13204 D93 -3.14135 0.00000 -0.00009 0.00007 -0.00002 -3.14137 D94 0.00394 -0.00001 -0.00016 -0.00034 -0.00050 0.00344 D95 -0.00328 -0.00000 -0.00004 -0.00016 -0.00020 -0.00348 D96 -3.14117 -0.00001 -0.00011 -0.00057 -0.00068 3.14133 D97 -0.00029 -0.00000 -0.00003 -0.00005 -0.00007 -0.00036 D98 -3.13341 -0.00001 0.00000 -0.00071 -0.00070 -3.13412 D99 3.13760 0.00001 0.00004 0.00037 0.00040 3.13801 D100 0.00447 -0.00000 0.00007 -0.00030 -0.00022 0.00425 D101 -3.12586 -0.00002 -0.00043 0.00016 -0.00027 -3.12613 D102 0.01700 -0.00007 -0.00148 -0.00047 -0.00195 0.01504 D103 0.00020 0.00005 0.00146 -0.00094 0.00053 0.00073 D104 -3.14013 -0.00000 0.00042 -0.00157 -0.00115 -3.14128 D105 -0.01064 -0.00012 -0.00126 -0.00101 -0.00227 -0.01291 D106 3.12558 0.00004 0.00044 0.00036 0.00081 3.12639 D107 -3.13642 -0.00020 -0.00318 0.00011 -0.00308 -3.13950 D108 -0.00020 -0.00004 -0.00148 0.00148 0.00000 -0.00019 D109 3.14086 -0.00002 -0.00044 0.00031 -0.00013 3.14073 D110 -0.00027 -0.00003 -0.00046 -0.00010 -0.00056 -0.00083 D111 -0.00200 0.00003 0.00062 0.00095 0.00157 -0.00044 D112 3.14005 0.00003 0.00060 0.00054 0.00114 3.14119 D113 -3.14081 -0.00002 -0.00065 0.00024 -0.00041 -3.14122 D114 0.00046 0.00001 0.00004 -0.00013 -0.00010 0.00036 D115 0.00031 -0.00002 -0.00063 0.00065 0.00002 0.00034 D116 3.14159 0.00002 0.00006 0.00028 0.00034 -3.14126 D117 -0.00030 0.00004 0.00064 -0.00014 0.00051 0.00021 D118 3.14138 0.00007 0.00116 -0.00014 0.00102 -3.14079 D119 -3.14156 0.00000 -0.00005 0.00024 0.00019 -3.14137 D120 0.00011 0.00003 0.00046 0.00024 0.00070 0.00081 D121 3.13654 0.00015 0.00211 0.00040 0.00251 3.13905 D122 0.00025 -0.00001 0.00042 -0.00095 -0.00053 -0.00028 D123 -0.00513 0.00012 0.00160 0.00041 0.00201 -0.00312 D124 -3.14142 -0.00004 -0.00008 -0.00095 -0.00103 3.14073 Item Value Threshold Converged? Maximum Force 0.000796 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.085732 0.000006 NO RMS Displacement 0.019235 0.000004 NO Predicted change in Energy=-2.894292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984237 7.917042 6.670673 2 9 0 -2.000409 10.808361 2.809633 3 9 0 2.374591 9.379809 -0.046818 4 8 0 1.074938 8.418511 4.472129 5 7 0 1.127137 11.189494 5.100474 6 7 0 2.130038 10.902925 5.961331 7 7 0 2.726147 12.593896 4.589422 8 7 0 -0.494376 7.389148 6.486750 9 7 0 3.782220 4.277767 11.986175 10 6 0 3.060585 11.769122 5.615623 11 6 0 1.503579 12.195741 4.293622 12 6 0 -0.107566 10.430765 5.114280 13 6 0 -0.062708 9.193683 4.178698 14 6 0 -1.360312 8.344916 4.372790 15 6 0 -1.384029 7.125839 3.439996 16 6 0 -1.483629 7.881423 5.801005 17 6 0 -2.195828 7.219352 8.028827 18 6 0 -0.874698 7.013711 7.760853 19 6 0 2.999053 4.740936 11.270866 20 6 0 0.124287 6.435204 8.676714 21 6 0 -0.110786 6.372956 10.054407 22 6 0 0.825270 5.815819 10.907642 23 6 0 2.023921 5.315676 10.390301 24 6 0 2.273970 5.379545 9.016992 25 6 0 1.328724 5.935849 8.171934 26 6 0 0.065013 9.648796 2.728569 27 6 0 1.178530 9.297511 1.969720 28 6 0 1.285950 9.734813 0.661526 29 6 0 0.321958 10.519593 0.055581 30 6 0 -0.794371 10.876870 0.801089 31 6 0 -0.899179 10.439327 2.108042 32 1 0 4.013211 11.812500 6.124695 33 1 0 0.862914 12.604753 3.525887 34 1 0 0.903205 7.977534 5.327228 35 1 0 -2.215769 8.983689 4.144194 36 1 0 -2.744903 6.987119 8.928490 37 1 0 -1.026347 6.777691 10.470028 38 1 0 0.636260 5.773798 11.973811 39 1 0 3.203655 4.991684 8.617403 40 1 0 1.517323 5.980112 7.106572 41 1 0 1.954878 8.684575 2.406480 42 1 0 0.444707 10.840513 -0.971562 43 1 0 -1.584169 11.489138 0.382834 44 1 0 -0.927657 11.091046 4.833322 45 1 0 -0.256588 10.107922 6.143910 46 1 0 -0.503095 6.504193 3.608660 47 1 0 -2.276147 6.523880 3.624527 48 1 0 -1.394623 7.438462 2.394635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922933 0.000000 3 F 8.716731 5.416706 0.000000 4 O 4.643486 4.234741 4.799382 0.000000 5 N 5.484329 3.895479 5.596939 2.841811 0.000000 6 N 5.964434 5.196415 6.203027 3.082737 1.352408 7 N 7.668967 5.356876 5.652316 4.491558 2.188688 8 N 2.551844 5.242170 7.408186 2.753368 4.358176 9 N 9.342581 12.660820 13.145538 8.996445 10.111099 10 C 7.245103 5.866029 6.184063 4.059183 2.083163 11 C 6.640642 4.050306 5.246671 3.805662 1.343596 12 C 4.125093 3.006132 5.822589 2.420710 1.449259 13 C 4.046614 2.869879 4.881603 1.407562 2.499733 14 C 2.846133 2.986929 5.878217 2.438386 3.848188 15 C 3.691062 3.786588 5.600489 2.963582 5.057315 16 C 1.734766 4.216910 7.164360 2.932685 4.272022 17 C 1.718413 6.337125 9.527452 4.978553 5.948056 18 C 2.540601 6.338861 8.781573 4.073113 5.340610 19 C 8.188357 11.549923 12.247410 7.965526 9.119304 20 C 3.985343 7.619807 9.478110 4.745079 6.033114 21 C 4.700062 8.702312 10.828343 6.062348 7.019469 22 C 6.072840 9.924096 11.623364 6.946378 7.917746 23 C 6.759022 10.189766 11.205962 6.749290 7.955390 24 C 6.292285 9.288362 9.907820 5.597212 7.099990 25 C 4.978006 7.973630 8.972323 4.462800 6.088949 26 C 5.276085 2.370048 3.620674 2.360837 3.021224 27 C 6.429096 3.618532 2.346009 2.654322 3.658397 28 C 7.592670 4.070261 1.346447 4.037062 4.673926 29 C 7.839875 3.614081 2.350084 4.948476 5.152478 30 C 6.928788 2.343815 3.605892 4.797330 4.719602 31 C 5.614890 1.356880 4.059997 3.683713 3.690984 32 H 8.027263 6.939852 6.833054 4.783678 3.125154 33 H 6.831170 3.455237 5.044765 4.297086 2.133565 34 H 4.113479 4.773137 5.745583 0.977317 3.227732 35 H 2.848048 2.270872 6.228394 3.354954 4.117653 36 H 2.453523 7.252349 10.606146 6.041459 6.877961 37 H 4.423410 8.710726 11.355239 6.563725 7.275549 38 H 6.769399 10.783366 12.669673 7.966315 8.764330 39 H 7.116002 9.728628 9.747395 5.784279 7.422504 40 H 4.919933 7.358675 7.966419 3.616875 5.595921 41 H 6.570183 4.507471 2.584217 2.260971 3.770594 42 H 8.871758 4.503006 2.590996 5.991415 6.120222 43 H 7.365933 2.554617 4.506179 5.763847 5.449504 44 H 4.204721 2.307818 6.135874 3.359061 2.074425 45 H 3.538008 3.827392 6.765971 2.724321 2.042854 46 H 4.186661 4.626690 5.469257 2.626858 5.180272 47 H 3.423638 4.369996 6.577573 3.941805 5.960597 48 H 4.586983 3.448973 4.892493 3.372715 5.267929 6 7 8 9 10 6 N 0.000000 7 N 2.257624 0.000000 8 N 4.417040 6.407888 0.000000 9 N 9.106106 11.179680 7.629786 0.000000 10 C 1.317471 1.358377 5.707958 9.860279 0.000000 11 C 2.201154 1.319356 5.648448 11.272173 2.086614 12 C 2.438709 3.603407 3.359275 10.010632 3.475590 13 C 3.302639 4.416770 2.961383 9.995319 4.295649 14 C 4.609709 5.899145 2.476321 10.047436 5.728364 15 C 5.742140 6.936453 3.184890 10.384547 6.785869 16 C 4.713148 6.434093 1.300463 8.886609 5.983181 17 C 6.046186 8.058602 2.302558 7.749231 7.358930 18 C 5.233803 7.359519 1.381642 6.857523 6.534707 19 C 8.180248 10.314318 6.488824 1.157386 9.021140 20 C 5.599721 7.836142 2.467527 5.384008 6.814896 21 C 6.503475 8.752962 3.729338 4.824628 7.673266 22 C 7.214364 9.459152 4.874537 3.503197 8.273084 23 C 7.130525 9.333585 5.087122 2.591464 8.094393 24 C 6.313914 8.476716 4.254923 3.507817 7.281125 25 C 5.495518 7.688744 2.876737 4.828800 6.600087 26 C 4.035829 4.383837 4.420730 11.329998 4.669509 27 C 4.406323 4.485991 5.181122 11.502453 4.789948 28 C 5.492259 5.067238 6.527246 12.816333 5.641881 29 C 6.188213 5.535213 7.199029 13.902261 6.322615 30 C 5.931352 5.449192 6.676896 13.769513 6.231896 31 C 4.923303 4.893098 5.351687 12.548221 5.454467 32 H 2.097702 2.150390 6.325778 9.548953 1.080987 33 H 3.230048 2.145428 6.149105 12.224464 3.145637 34 H 3.234983 5.017796 1.908906 8.143622 4.371910 35 H 5.086403 6.136315 3.315619 10.937012 6.145214 36 H 6.921172 8.955214 3.344936 7.700219 8.218658 37 H 6.878130 9.082455 4.064896 5.627667 8.073578 38 H 8.042961 10.266965 5.830568 3.483579 9.069058 39 H 6.568877 8.616628 4.895196 3.491854 7.413827 40 H 5.091275 7.179098 2.533079 5.642541 6.173915 41 H 4.193891 4.543444 4.932097 10.701855 4.586460 42 H 7.135071 6.261299 8.271651 14.903408 7.148156 43 H 6.727451 6.123291 7.433395 14.677858 7.002442 44 H 3.264551 3.958324 4.077451 10.943812 4.120419 45 H 2.522172 4.182489 2.750603 9.188838 3.747307 46 H 5.640682 6.962355 3.011084 9.669729 6.666873 47 H 6.637104 7.924586 3.480764 10.567213 7.743238 48 H 6.094838 6.955310 4.190260 11.348451 6.998446 11 12 13 14 15 11 C 0.000000 12 C 2.526739 0.000000 13 C 3.388040 1.551676 0.000000 14 C 4.799686 2.543608 1.562643 0.000000 15 C 5.896682 3.918561 2.562722 1.535193 0.000000 16 C 5.459757 2.977294 2.524465 1.506596 2.480966 17 C 7.238910 4.813376 4.824073 3.915557 4.661022 18 C 6.673179 4.389657 4.271234 3.672451 4.352217 19 C 10.319520 8.940290 8.916288 8.920549 9.285564 20 C 7.368699 5.358096 5.279803 4.937083 5.493196 21 C 8.348511 6.393018 6.517881 6.142533 6.777788 22 C 9.214595 7.465316 7.581369 7.340122 7.897017 23 C 9.207363 7.651390 7.614261 7.539215 7.949688 24 C 8.328521 6.813054 6.589144 6.600761 6.894446 25 C 7.366012 5.622851 5.338118 5.240994 5.582682 26 C 3.317498 2.516521 1.525226 2.536753 2.995190 27 C 3.729063 3.581420 2.535949 3.623245 3.666685 28 C 4.392682 4.717336 3.805548 4.765291 4.653539 29 C 4.708152 5.077679 4.348114 5.118354 5.087457 30 C 4.383809 4.390254 3.844046 4.414536 4.624041 31 C 3.692559 3.108729 2.557133 3.119020 3.603940 32 H 3.130168 4.462167 5.220941 6.630841 7.635613 33 H 1.080352 2.862001 3.594209 4.879159 5.922384 34 H 4.384297 2.661831 1.931613 2.483834 3.085201 35 H 4.916620 2.734889 2.163552 1.091830 2.153901 36 H 8.164639 5.776023 5.884184 4.951273 5.656393 37 H 8.596731 6.547759 6.807824 6.304288 7.047730 38 H 10.048825 8.324288 8.540958 8.268764 8.873306 39 H 8.572268 7.267713 6.930226 7.077479 7.239268 40 H 6.822530 5.139825 4.625579 4.620243 4.813970 41 H 4.011641 3.825577 2.733240 3.869397 3.827024 42 H 5.538954 6.124571 5.430901 6.168322 6.050200 43 H 5.032667 5.068243 4.689620 5.084878 5.331479 44 H 2.724433 1.089705 2.185556 2.817891 4.227588 45 H 3.298597 1.089299 2.176117 2.731897 4.180322 46 H 6.073684 4.223897 2.784285 2.169557 1.091300 47 H 6.848651 4.710187 3.512017 2.171365 1.091916 48 H 5.885356 4.243449 2.835079 2.176220 1.091158 16 17 18 19 20 16 C 0.000000 17 C 2.430793 0.000000 18 C 2.228166 1.363629 0.000000 19 C 7.737989 6.606069 5.700145 0.000000 20 C 3.598144 2.533294 1.473581 4.226636 0.000000 21 C 4.717160 3.027666 2.500904 3.716767 1.398990 22 C 5.972895 4.402785 3.771885 2.452068 2.419102 23 C 6.320411 5.196809 4.266066 1.434086 2.792550 24 C 5.542699 4.933605 3.763309 2.452247 2.418956 25 C 4.161237 3.753709 2.487136 3.717687 1.398152 26 C 3.868044 6.253506 5.757656 10.279422 6.760999 27 C 4.875566 7.240015 6.555052 10.516083 7.368039 28 C 6.125346 8.528039 7.904001 11.850385 8.745291 29 C 6.574951 8.989076 8.549526 12.897377 9.541763 30 C 5.869151 8.220810 7.960449 12.714401 9.088332 31 C 4.530169 6.863326 6.609820 11.472804 7.760666 32 H 6.765603 7.954551 7.042516 8.804466 7.109982 33 H 5.743890 7.657344 7.225924 11.242216 8.070931 34 H 2.435298 4.180608 3.164241 7.084841 3.768892 35 H 2.120388 4.266575 4.331224 9.797182 5.702137 36 H 3.488804 1.079263 2.204938 6.597356 2.932619 37 H 4.819451 2.742666 2.723662 4.581873 2.158062 38 H 6.858537 5.066877 4.644286 2.672775 3.401532 39 H 6.184927 5.870549 4.631980 2.673126 3.401438 40 H 3.784864 4.021661 2.686666 4.590472 2.147791 41 H 4.898080 7.140450 6.282324 9.758070 6.908442 42 H 7.638217 10.054463 9.624983 13.914258 10.611250 43 H 6.510168 8.778747 8.658403 13.604903 9.861516 44 H 3.398116 5.177791 5.019751 9.858241 6.128222 45 H 2.565250 3.956943 3.545519 8.104901 4.477613 46 H 2.768499 4.786927 4.199810 8.607178 5.107204 47 H 2.684784 4.459595 4.394677 9.459023 5.594152 48 H 3.436203 5.695091 5.408052 10.264916 6.540499 21 22 23 24 25 21 C 0.000000 22 C 1.383695 0.000000 23 C 2.405751 1.398052 0.000000 24 C 2.783910 2.421492 1.397347 0.000000 25 C 2.409762 2.784236 2.406047 1.384589 0.000000 26 C 8.026826 9.064598 9.017504 7.915192 6.709186 27 C 8.693534 9.598616 9.352854 8.137229 7.056260 28 C 10.073687 10.979692 10.710856 9.474089 8.416662 29 C 10.833207 11.838329 11.695463 10.513674 9.375472 30 C 10.313894 11.418401 11.437772 10.350670 9.124176 31 C 8.961119 10.088782 10.168192 9.132572 7.875003 32 H 7.876460 8.306607 8.022555 7.264520 6.777366 33 H 9.077718 10.029025 10.079621 9.184060 8.141070 34 H 5.094023 5.984990 5.828910 4.716238 3.527307 35 H 6.795403 8.063966 8.393041 7.542664 6.170531 36 H 2.929755 4.246779 5.260447 5.270789 4.274575 37 H 1.083884 2.131945 3.383487 3.867586 3.396512 38 H 2.145036 1.083608 2.154758 3.402984 3.867820 39 H 3.867611 3.403103 2.154045 1.083708 2.145986 40 H 3.390398 3.867048 3.388361 2.140772 1.082832 41 H 8.252353 9.042982 8.665774 7.397562 6.417790 42 H 11.909644 12.903792 12.732229 11.529943 10.413488 43 H 11.040176 12.196865 12.299566 11.258821 9.999702 44 H 7.084305 8.233962 8.540885 7.770119 6.543214 45 H 5.409548 6.502746 6.796924 6.084068 4.902274 46 H 6.459008 7.450741 7.334101 6.182798 4.949954 47 H 6.786378 7.947572 8.107159 7.147849 5.832648 48 H 7.839365 8.946070 8.951164 7.845593 6.561376 26 27 28 29 30 26 C 0.000000 27 C 1.392542 0.000000 28 C 2.402240 1.383526 0.000000 29 C 2.822972 2.427164 1.382870 0.000000 30 C 2.441697 2.784315 2.377290 1.389108 0.000000 31 C 1.392717 2.374816 2.713584 2.389606 1.382228 32 H 5.639464 5.623558 6.449880 7.220187 7.233880 33 H 3.163865 3.668667 4.076773 4.084550 3.627216 34 H 3.201361 3.618150 5.000330 5.881341 5.636830 35 H 2.765560 4.043276 4.995517 5.051318 4.096444 36 H 7.308842 8.315992 9.598973 10.030579 9.218968 37 H 8.328536 9.135985 10.502286 11.148115 10.504545 38 H 10.040738 10.620379 12.003313 12.832207 12.365992 39 H 8.137453 8.175144 9.458903 10.590880 10.569503 40 H 5.893671 6.124310 7.462569 8.470670 8.311515 41 H 2.145940 1.081281 2.143672 3.400065 3.865463 42 H 3.905807 3.401542 2.144117 1.083088 2.163083 43 H 3.407217 3.867032 3.375338 2.163431 1.083323 44 H 2.737784 3.981584 4.913584 4.971409 4.040117 45 H 3.461037 4.487783 5.707466 6.129596 5.424595 46 H 3.314489 3.649194 4.724742 5.424806 5.204575 47 H 4.006104 4.729293 5.637198 5.954263 5.395923 48 H 2.669761 3.202769 3.932221 4.232161 3.836970 31 32 33 34 35 31 C 0.000000 32 H 6.492356 0.000000 33 H 3.131186 4.160029 0.000000 34 H 4.435333 5.001505 4.965643 0.000000 35 H 2.828110 7.122131 4.792984 3.484238 0.000000 36 H 7.864029 8.764569 8.588497 5.220987 5.211119 37 H 9.129435 8.344362 9.259863 5.622383 6.804215 38 H 11.020804 9.059905 10.866496 7.007479 8.929746 39 H 9.427717 7.307018 9.453118 5.003261 8.081823 40 H 7.121052 6.419524 7.558798 2.744613 5.633217 41 H 3.363609 5.276909 4.220575 3.183817 4.528070 42 H 3.383923 8.002239 4.849173 6.934091 6.057795 43 H 2.132523 8.025222 4.136616 6.554801 4.563334 44 H 2.802267 5.157549 2.684557 3.645539 2.564193 45 H 4.100120 4.597514 3.787017 2.559423 3.016812 46 H 4.230133 7.409830 6.252173 2.664938 3.060710 47 H 4.418880 8.589317 6.844009 3.888519 2.514828 48 H 3.054962 7.892415 5.750371 3.764401 2.474462 36 37 38 39 40 36 H 0.000000 37 H 2.318111 0.000000 38 H 4.709394 2.456303 0.000000 39 H 6.282029 4.951259 4.297522 0.000000 40 H 4.743419 4.291763 4.950641 2.470490 0.000000 41 H 8.216198 8.805948 10.086882 7.332970 5.440261 42 H 11.092037 12.230311 13.902912 11.565848 9.488427 43 H 9.728499 11.147214 13.112824 11.530320 9.229153 44 H 6.075771 7.098396 9.039111 8.281861 6.104690 45 H 4.866724 5.513462 7.319122 6.653371 4.594812 46 H 5.793057 6.886724 8.473922 6.412113 4.073345 47 H 5.344749 6.963283 8.874417 7.569984 5.177908 48 H 6.687169 8.110747 9.932582 8.115031 5.727875 41 42 43 44 45 41 H 0.000000 42 H 4.282505 0.000000 43 H 4.948289 2.524171 0.000000 44 H 4.470982 5.970162 4.516230 0.000000 45 H 4.569998 7.187381 6.071262 1.770454 0.000000 46 H 3.498706 6.378122 6.035259 4.766474 4.413063 47 H 4.904469 6.867343 5.970025 4.913107 4.824030 48 H 3.573807 5.127218 4.526725 4.416630 4.741118 46 47 48 46 H 0.000000 47 H 1.773231 0.000000 48 H 1.772438 1.768101 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2295348 0.0727140 0.0655742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3313489714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.007013 0.002158 -0.003640 Rot= 1.000000 -0.000138 0.000096 -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 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1334 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2970 2763. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77822647 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 0.000238026 -0.000239719 -0.000009843 2 9 0.000103563 0.000119636 0.000087343 3 9 -0.000046219 0.000025132 0.000025594 4 8 0.000152265 0.000300509 -0.000614947 5 7 -0.000530787 -0.000349239 -0.000376936 6 7 0.000052439 0.000568590 -0.000419430 7 7 -0.000096834 -0.000323214 0.000336663 8 7 -0.000164197 -0.000333171 0.000277647 9 7 0.000144540 -0.000041514 -0.000142782 10 6 0.000947508 0.000009472 0.000382693 11 6 -0.000400252 0.000028219 -0.000084838 12 6 -0.000037551 0.000210638 0.000036915 13 6 0.000414160 -0.000304594 0.000153934 14 6 0.000015515 -0.000052641 0.000079392 15 6 -0.000064176 0.000006865 -0.000031219 16 6 -0.000345182 0.000263170 -0.000050598 17 6 0.000044017 0.000054183 0.000226650 18 6 -0.000162510 0.000002654 0.000070071 19 6 -0.000345777 0.000098955 0.000264569 20 6 -0.000065946 0.000018101 0.000002630 21 6 -0.000004020 -0.000020248 0.000163764 22 6 -0.000166427 0.000070430 0.000078333 23 6 0.000229624 -0.000067215 -0.000223704 24 6 -0.000031367 0.000045946 -0.000127541 25 6 0.000174464 -0.000066151 -0.000045628 26 6 0.000103666 0.000099074 0.000047327 27 6 0.000037493 0.000049538 0.000034858 28 6 0.000091315 -0.000042897 -0.000146932 29 6 -0.000049188 0.000026380 0.000049064 30 6 -0.000007401 -0.000005487 0.000029095 31 6 0.000071335 0.000062143 -0.000075124 32 1 0.000078227 0.000012993 0.000049682 33 1 -0.000092157 -0.000116046 -0.000031690 34 1 -0.000183643 -0.000015450 0.000046137 35 1 0.000044440 -0.000151740 0.000004888 36 1 -0.000007383 -0.000004660 0.000030188 37 1 0.000009372 -0.000012176 0.000027355 38 1 -0.000039212 0.000011806 0.000017777 39 1 0.000026063 -0.000011741 -0.000048338 40 1 0.000035787 -0.000039946 0.000004544 41 1 -0.000039977 -0.000005858 0.000022220 42 1 0.000007805 -0.000001341 -0.000010753 43 1 -0.000002816 0.000000161 0.000000077 44 1 -0.000060046 -0.000018352 -0.000048285 45 1 -0.000114146 0.000084282 -0.000032153 46 1 0.000019616 0.000042180 0.000027816 47 1 0.000031610 0.000030724 -0.000004762 48 1 -0.000015632 -0.000018383 -0.000051722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947508 RMS 0.000180098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711606 RMS 0.000162834 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= -3.83D-07 DEPred=-2.89D-05 R= 1.32D-02 Trust test= 1.32D-02 RLast= 5.46D-02 DXMaxT set to 2.02D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00257 0.00302 0.00605 0.00793 0.00818 Eigenvalues --- 0.01068 0.01115 0.01282 0.01496 0.01600 Eigenvalues --- 0.01645 0.01745 0.01811 0.01919 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 0.07965 0.09587 0.12730 Eigenvalues --- 0.15405 0.15875 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16039 0.16253 0.17041 Eigenvalues --- 0.18548 0.18985 0.20863 0.21819 0.21985 Eigenvalues --- 0.22371 0.22769 0.23092 0.23537 0.23613 Eigenvalues --- 0.23766 0.23868 0.24555 0.24925 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25199 0.25323 Eigenvalues --- 0.26302 0.27479 0.28975 0.29532 0.29870 Eigenvalues --- 0.30651 0.32681 0.32816 0.34412 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 --- 0.37832 0.40124 0.40224 0.42166 0.42790 Eigenvalues --- 0.43306 0.43558 0.44050 0.46063 0.46173 Eigenvalues --- 0.46952 0.47082 0.47186 0.47275 0.47430 Eigenvalues --- 0.48190 0.48496 0.48575 0.50507 0.52186 Eigenvalues --- 0.52470 0.53290 0.54070 0.55763 0.59727 Eigenvalues --- 0.63487 0.65006 1.29569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.22264183D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44251 0.60508 -0.00129 -0.00780 -0.05701 RFO-DIIS coefs: 0.01852 Iteration 1 RMS(Cart)= 0.01225324 RMS(Int)= 0.00002841 Iteration 2 RMS(Cart)= 0.00005128 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27823 -0.00002 0.00017 -0.00033 -0.00016 3.27807 R2 3.24733 -0.00000 -0.00025 0.00027 0.00003 3.24735 R3 2.56413 -0.00001 -0.00030 0.00034 0.00005 2.56418 R4 2.54442 -0.00006 0.00048 -0.00056 -0.00008 2.54433 R5 2.65991 -0.00030 0.00049 -0.00086 -0.00037 2.65953 R6 1.84686 0.00008 0.00026 -0.00022 0.00004 1.84690 R7 2.55568 0.00033 0.00012 0.00015 0.00027 2.55595 R8 2.53903 -0.00026 -0.00032 0.00010 -0.00022 2.53881 R9 2.73870 -0.00013 0.00069 -0.00093 -0.00024 2.73847 R10 2.48966 0.00007 -0.00004 0.00012 0.00009 2.48975 R11 2.56696 -0.00003 0.00019 -0.00027 -0.00008 2.56688 R12 2.49322 0.00047 0.00048 -0.00015 0.00032 2.49354 R13 2.45752 0.00026 0.00020 -0.00006 0.00014 2.45766 R14 2.61093 0.00017 0.00030 -0.00022 0.00008 2.61101 R15 2.18714 0.00003 0.00018 -0.00021 -0.00003 2.18711 R16 2.04277 0.00009 0.00005 0.00008 0.00012 2.04289 R17 2.04157 0.00003 -0.00010 0.00016 0.00007 2.04163 R18 2.93224 -0.00002 0.00047 -0.00063 -0.00015 2.93209 R19 2.05924 0.00005 -0.00017 0.00021 0.00004 2.05928 R20 2.05848 -0.00004 -0.00033 0.00035 0.00002 2.05849 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 2.90106 R24 2.84705 0.00061 0.00091 -0.00035 0.00056 2.84761 R25 2.06326 -0.00012 -0.00036 0.00035 -0.00000 2.06325 R26 2.06226 -0.00000 -0.00000 -0.00000 -0.00000 2.06226 R27 2.06342 -0.00004 -0.00014 0.00011 -0.00003 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 2.57680 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 2.71003 -0.00008 -0.00034 0.00033 -0.00001 2.71002 R33 2.64371 0.00012 0.00032 -0.00028 0.00004 2.64375 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 2.04824 -0.00000 -0.00010 0.00013 0.00002 2.04827 R37 2.64194 0.00017 0.00032 -0.00024 0.00008 2.64202 R38 2.04772 0.00002 -0.00002 0.00005 0.00003 2.04776 R39 2.64060 0.00009 0.00023 -0.00019 0.00003 2.64064 R40 2.61649 -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 2.63153 R44 2.63185 -0.00004 -0.00002 -0.00000 -0.00003 2.63183 R45 2.61448 0.00010 -0.00004 0.00014 0.00010 2.61458 R46 2.04332 -0.00002 0.00004 -0.00008 -0.00004 2.04328 R47 2.61324 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 2.04718 0.00000 -0.00004 0.00006 0.00001 2.04720 A1 1.56181 0.00036 0.00047 0.00002 0.00050 1.56230 A2 1.86384 -0.00030 -0.00102 0.00003 -0.00098 1.86286 A3 1.91047 -0.00029 0.00001 -0.00063 -0.00062 1.90985 A4 2.11155 0.00044 -0.00016 0.00118 0.00103 2.11258 A5 2.26075 -0.00015 0.00012 -0.00049 -0.00038 2.26037 A6 1.78998 0.00063 0.00019 0.00109 0.00128 1.79126 A7 1.78675 0.00048 -0.00001 0.00105 0.00104 1.78780 A8 1.96030 0.00020 0.00023 0.00007 0.00030 1.96061 A9 2.00814 -0.00071 -0.00018 -0.00130 -0.00149 2.00666 A10 2.12381 0.00036 0.00008 0.00068 0.00075 2.12456 A11 2.15122 0.00035 0.00010 0.00063 0.00073 2.15195 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 1.89810 0.00006 0.00002 -0.00061 -0.00059 1.89751 A17 1.85534 0.00017 0.00021 0.00085 0.00105 1.85639 A18 1.92770 -0.00002 0.00026 -0.00088 -0.00062 1.92708 A19 1.91515 0.00015 0.00024 0.00054 0.00078 1.91593 A20 1.89688 -0.00007 -0.00048 0.00047 -0.00001 1.89686 A21 1.91424 0.00030 0.00047 0.00030 0.00076 1.91501 A22 1.92424 0.00003 0.00113 -0.00053 0.00060 1.92484 A23 1.87010 -0.00018 -0.00106 0.00081 -0.00025 1.86985 A24 1.91149 -0.00007 0.00051 -0.00051 0.00000 1.91149 A25 1.91536 -0.00037 -0.00111 -0.00003 -0.00114 1.91423 A26 1.92805 0.00030 0.00002 0.00000 0.00002 1.92807 A27 1.94838 -0.00028 -0.00009 -0.00007 -0.00016 1.94822 A28 1.93137 0.00065 0.00260 -0.00091 0.00169 1.93306 A29 1.88266 -0.00011 -0.00047 -0.00022 -0.00070 1.88197 A30 1.90756 -0.00015 0.00065 -0.00071 -0.00006 1.90750 A31 1.90208 0.00013 -0.00115 0.00073 -0.00042 1.90167 A32 1.89055 -0.00024 -0.00167 0.00126 -0.00040 1.89014 A33 1.92406 -0.00008 0.00036 -0.00066 -0.00030 1.92376 A34 1.92592 -0.00001 -0.00033 0.00037 0.00004 1.92596 A35 1.93344 0.00006 -0.00007 0.00026 0.00019 1.93362 A36 1.89586 0.00004 0.00000 0.00005 0.00005 1.89591 A37 1.89558 0.00001 0.00026 -0.00030 -0.00003 1.89555 A38 1.88801 -0.00002 -0.00023 0.00029 0.00007 1.88807 A39 1.98388 -0.00044 -0.00059 0.00005 -0.00054 1.98335 A40 2.14090 -0.00016 -0.00092 0.00109 0.00018 2.14108 A41 2.15804 0.00059 0.00143 -0.00114 0.00029 2.15833 A42 1.92881 -0.00019 -0.00021 -0.00014 -0.00036 1.92845 A43 2.10922 0.00010 0.00004 0.00012 0.00016 2.10938 A44 2.24498 0.00008 0.00017 -0.00001 0.00016 2.24514 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 2.20665 -0.00006 -0.00018 0.00010 -0.00008 2.20657 A48 2.11252 -0.00005 -0.00018 0.00009 -0.00009 2.11243 A49 2.09419 -0.00002 -0.00003 0.00003 0.00000 2.09420 A50 2.07647 0.00007 0.00021 -0.00012 0.00009 2.07656 A51 2.10772 -0.00004 -0.00013 0.00010 -0.00004 2.10768 A52 2.09779 0.00005 0.00030 -0.00024 0.00006 2.09785 A53 2.07754 -0.00001 -0.00016 0.00014 -0.00002 2.07752 A54 2.08963 -0.00005 -0.00029 0.00026 -0.00003 2.08960 A55 2.09940 -0.00001 -0.00029 0.00028 -0.00001 2.09939 A56 2.09412 0.00006 0.00058 -0.00055 0.00003 2.09416 A57 2.09340 -0.00013 -0.00029 0.00016 -0.00013 2.09327 A58 2.09451 0.00003 -0.00033 0.00042 0.00009 2.09460 A59 2.09526 0.00010 0.00062 -0.00058 0.00004 2.09531 A60 2.08982 -0.00005 -0.00047 0.00048 0.00000 2.08982 A61 2.09386 0.00006 0.00058 -0.00056 0.00002 2.09388 A62 2.09950 -0.00001 -0.00011 0.00008 -0.00003 2.09948 A63 2.10744 -0.00004 0.00006 -0.00014 -0.00007 2.10737 A64 2.08363 0.00007 0.00030 -0.00017 0.00013 2.08376 A65 2.09209 -0.00003 -0.00037 0.00031 -0.00006 2.09203 A66 2.10574 0.00009 -0.00001 0.00027 0.00026 2.10601 A67 2.13532 -0.00007 0.00018 -0.00044 -0.00026 2.13506 A68 2.04202 -0.00002 -0.00018 0.00016 -0.00001 2.04201 A69 2.09165 0.00000 0.00007 -0.00009 -0.00002 2.09163 A70 2.09094 -0.00004 0.00015 -0.00028 -0.00013 2.09081 A71 2.10060 0.00004 -0.00023 0.00038 0.00015 2.10074 A72 2.06790 0.00003 -0.00016 0.00021 0.00005 2.06795 A73 2.07457 0.00001 0.00014 -0.00017 -0.00003 2.07453 A74 2.14072 -0.00004 0.00002 -0.00004 -0.00002 2.14070 A75 2.06123 0.00002 -0.00003 0.00004 0.00001 2.06124 A76 2.09982 -0.00002 0.00019 -0.00022 -0.00004 2.09979 A77 2.12214 -0.00000 -0.00016 0.00018 0.00002 2.12216 A78 2.07942 -0.00001 -0.00003 0.00001 -0.00002 2.07940 A79 2.12239 0.00001 -0.00017 0.00022 0.00004 2.12243 A80 2.08138 0.00000 0.00020 -0.00022 -0.00002 2.08136 A81 2.07815 -0.00009 -0.00006 -0.00011 -0.00017 2.07799 A82 2.05370 0.00003 -0.00009 0.00019 0.00011 2.05381 A83 2.15133 0.00006 0.00014 -0.00008 0.00006 2.15139 A84 3.13638 0.00045 0.00435 0.00421 0.00856 3.14495 A85 3.14212 -0.00002 -0.00082 0.00189 0.00106 3.14318 D1 -0.00168 0.00011 0.00088 0.00278 0.00366 0.00198 D2 3.11197 0.00005 -0.00183 0.00285 0.00102 3.11299 D3 0.00850 -0.00009 -0.00031 -0.00296 -0.00327 0.00523 D4 -3.11422 -0.00003 -0.00042 -0.00085 -0.00127 -3.11549 D5 1.26642 0.00021 0.00200 -0.00029 0.00171 1.26813 D6 -0.83978 0.00008 0.00035 0.00049 0.00084 -0.83894 D7 -2.93872 -0.00018 0.00032 0.00031 0.00063 -2.93809 D8 0.00206 -0.00003 -0.00017 -0.00049 -0.00066 0.00141 D9 3.11530 -0.00001 -0.00124 0.00162 0.00038 3.11568 D10 -0.00250 0.00001 -0.00016 0.00065 0.00048 -0.00201 D11 -3.13338 -0.00002 0.00106 -0.00157 -0.00051 -3.13389 D12 -3.11257 -0.00001 0.00103 -0.00174 -0.00070 -3.11327 D13 0.03974 -0.00005 0.00226 -0.00395 -0.00169 0.03804 D14 -1.56346 -0.00012 -0.00081 -0.00017 -0.00098 -1.56443 D15 2.57535 0.00005 -0.00097 0.00158 0.00060 2.57595 D16 0.53581 0.00002 -0.00053 0.00088 0.00036 0.53617 D17 1.54347 -0.00010 -0.00212 0.00242 0.00030 1.54376 D18 -0.60091 0.00007 -0.00228 0.00416 0.00188 -0.59903 D19 -2.64045 0.00004 -0.00184 0.00347 0.00163 -2.63882 D20 -0.00104 0.00004 0.00045 0.00019 0.00064 -0.00039 D21 3.13421 -0.00001 -0.00016 0.00011 -0.00005 3.13416 D22 -0.00039 -0.00003 -0.00055 0.00017 -0.00037 -0.00076 D23 -3.13553 0.00002 0.00007 0.00026 0.00033 -3.13520 D24 0.00172 0.00001 0.00040 -0.00048 -0.00008 0.00164 D25 3.13213 0.00004 -0.00088 0.00183 0.00095 3.13308 D26 -0.00563 -0.00010 -0.00119 -0.00180 -0.00298 -0.00861 D27 -3.11897 -0.00002 0.00160 -0.00191 -0.00031 -3.11928 D28 0.01255 0.00002 0.00095 -0.00057 0.00038 0.01293 D29 -3.14114 0.00003 0.00058 0.00046 0.00104 -3.14010 D30 0.91621 -0.00001 0.00268 0.00547 0.00816 0.92437 D31 3.03012 0.00017 0.00470 0.00468 0.00938 3.03949 D32 -1.13375 0.00026 0.00434 0.00434 0.00868 -1.12507 D33 3.04397 -0.00015 0.00271 0.00385 0.00657 3.05054 D34 -1.12531 0.00003 0.00472 0.00306 0.00779 -1.11752 D35 0.99401 0.00012 0.00437 0.00272 0.00709 1.00110 D36 -1.14836 -0.00015 0.00243 0.00423 0.00666 -1.14171 D37 0.96554 0.00003 0.00444 0.00344 0.00788 0.97342 D38 3.08486 0.00011 0.00409 0.00309 0.00718 3.09204 D39 -1.06075 0.00015 0.00300 0.00117 0.00418 -1.05657 D40 1.06801 0.00021 0.00559 -0.00042 0.00518 1.07319 D41 3.13323 0.00023 0.00477 0.00046 0.00523 3.13846 D42 3.11459 -0.00020 0.00138 0.00147 0.00285 3.11744 D43 -1.03984 -0.00014 0.00398 -0.00012 0.00385 -1.03598 D44 1.02538 -0.00012 0.00315 0.00075 0.00390 1.02929 D45 1.00294 0.00012 0.00241 0.00184 0.00425 1.00719 D46 3.13169 0.00018 0.00501 0.00025 0.00525 3.13695 D47 -1.08627 0.00020 0.00418 0.00112 0.00530 -1.08097 D48 -0.01720 0.00012 0.00805 -0.00140 0.00665 -0.01055 D49 3.13993 0.00019 0.00853 -0.00108 0.00745 -3.13580 D50 2.06013 0.00018 0.00738 -0.00059 0.00679 2.06692 D51 -1.06592 0.00024 0.00787 -0.00027 0.00760 -1.05833 D52 -2.11371 0.00004 0.00731 -0.00125 0.00607 -2.10764 D53 1.04342 0.00010 0.00780 -0.00093 0.00687 1.05030 D54 1.00267 0.00025 0.00303 -0.00264 0.00039 1.00306 D55 3.09682 0.00024 0.00305 -0.00277 0.00029 3.09711 D56 -1.09597 0.00025 0.00251 -0.00200 0.00051 -1.09546 D57 -1.13974 -0.00028 -0.00066 -0.00094 -0.00160 -1.14135 D58 0.95441 -0.00029 -0.00064 -0.00107 -0.00171 0.95270 D59 3.04480 -0.00028 -0.00118 -0.00030 -0.00148 3.04331 D60 3.08039 0.00002 0.00165 -0.00249 -0.00084 3.07956 D61 -1.10864 0.00001 0.00167 -0.00262 -0.00094 -1.10959 D62 0.98175 0.00002 0.00113 -0.00185 -0.00072 0.98103 D63 2.39653 0.00004 0.00177 -0.00455 -0.00277 2.39375 D64 -0.77581 -0.00004 -0.00125 -0.00444 -0.00570 -0.78150 D65 -1.73413 0.00001 0.00384 -0.00573 -0.00189 -1.73602 D66 1.37673 -0.00007 0.00082 -0.00562 -0.00481 1.37191 D67 0.33612 -0.00006 0.00186 -0.00451 -0.00266 0.33346 D68 -2.83621 -0.00014 -0.00117 -0.00441 -0.00558 -2.84179 D69 -0.01355 0.00006 -0.00027 0.00264 0.00237 -0.01118 D70 3.14112 0.00006 0.00013 0.00154 0.00166 -3.14041 D71 3.10730 -0.00001 -0.00016 0.00033 0.00017 3.10747 D72 -0.02122 -0.00001 0.00024 -0.00078 -0.00054 -0.02175 D73 2.84204 -0.00001 -0.00012 -0.00040 -0.00052 2.84152 D74 -0.30120 -0.00001 -0.00013 -0.00041 -0.00054 -0.30174 D75 -0.31328 -0.00000 -0.00054 0.00076 0.00023 -0.31305 D76 2.82666 -0.00000 -0.00055 0.00076 0.00021 2.82687 D77 3.12971 -0.00000 0.00015 -0.00018 -0.00003 3.12968 D78 -0.02963 0.00000 0.00050 -0.00057 -0.00006 -0.02969 D79 -0.01026 0.00000 0.00017 -0.00017 -0.00001 -0.01026 D80 3.11359 0.00000 0.00052 -0.00056 -0.00004 3.11355 D81 -3.13284 -0.00000 -0.00017 0.00017 -0.00000 -3.13284 D82 0.00096 -0.00001 -0.00052 0.00042 -0.00010 0.00085 D83 0.00714 -0.00000 -0.00019 0.00016 -0.00002 0.00712 D84 3.14093 -0.00001 -0.00054 0.00041 -0.00012 3.14081 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 -3.11747 D88 0.01491 0.00000 -0.00022 0.00029 0.00007 0.01497 D89 3.13830 0.00001 -0.00008 0.00015 0.00007 3.13838 D90 0.00042 -0.00000 -0.00016 0.00015 -0.00001 0.00041 D91 0.00584 0.00000 -0.00019 0.00025 0.00006 0.00590 D92 -3.13204 -0.00000 -0.00027 0.00026 -0.00002 -3.13206 D93 -3.14137 -0.00001 0.00005 -0.00015 -0.00010 -3.14147 D94 0.00344 -0.00000 0.00029 -0.00030 -0.00002 0.00343 D95 -0.00348 -0.00000 0.00013 -0.00016 -0.00002 -0.00350 D96 3.14133 0.00001 0.00037 -0.00031 0.00006 3.14139 D97 -0.00036 0.00000 0.00004 0.00000 0.00004 -0.00032 D98 -3.13412 0.00001 0.00039 -0.00025 0.00014 -3.13398 D99 3.13801 -0.00000 -0.00019 0.00015 -0.00005 3.13796 D100 0.00425 0.00000 0.00015 -0.00010 0.00005 0.00430 D101 -3.12613 0.00000 0.00018 -0.00020 -0.00002 -3.12615 D102 0.01504 0.00004 0.00106 -0.00078 0.00028 0.01533 D103 0.00073 -0.00006 -0.00028 -0.00051 -0.00079 -0.00006 D104 -3.14128 -0.00003 0.00060 -0.00109 -0.00048 3.14142 D105 -0.01291 0.00008 0.00127 -0.00107 0.00021 -0.01271 D106 3.12639 -0.00002 -0.00044 0.00037 -0.00008 3.12632 D107 -3.13950 0.00014 0.00174 -0.00076 0.00098 -3.13852 D108 -0.00019 0.00005 0.00003 0.00067 0.00070 0.00050 D109 3.14073 0.00002 0.00008 0.00016 0.00024 3.14097 D110 -0.00083 0.00004 0.00026 0.00018 0.00044 -0.00039 D111 -0.00044 -0.00001 -0.00081 0.00074 -0.00007 -0.00050 D112 3.14119 -0.00000 -0.00063 0.00076 0.00013 3.14132 D113 -3.14122 0.00002 0.00021 0.00005 0.00026 -3.14096 D114 0.00036 -0.00000 0.00002 0.00007 0.00010 0.00046 D115 0.00034 0.00001 0.00003 0.00003 0.00006 0.00040 D116 -3.14126 -0.00001 -0.00016 0.00005 -0.00011 -3.14137 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 -3.14138 D120 0.00081 -0.00002 -0.00039 0.00030 -0.00009 0.00073 D121 3.13905 -0.00010 -0.00143 0.00094 -0.00050 3.13856 D122 -0.00028 -0.00000 0.00026 -0.00048 -0.00022 -0.00050 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 0.000712 0.000002 NO RMS Force 0.000163 0.000001 NO Maximum Displacement 0.062040 0.000006 NO RMS Displacement 0.012256 0.000004 NO Predicted change in Energy=-1.612343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980821 7.916645 6.669543 2 9 0 -1.990629 10.819880 2.822364 3 9 0 2.366103 9.378386 -0.055367 4 8 0 1.083103 8.417983 4.468672 5 7 0 1.127067 11.194499 5.091594 6 7 0 2.139765 10.916015 5.943819 7 7 0 2.711322 12.610681 4.567776 8 7 0 -0.492335 7.383111 6.489590 9 7 0 3.774646 4.263823 11.989911 10 6 0 3.061618 11.788605 5.590792 11 6 0 1.489065 12.203734 4.282065 12 6 0 -0.102215 10.427510 5.115743 13 6 0 -0.056392 9.191476 4.178959 14 6 0 -1.352730 8.340456 4.373471 15 6 0 -1.373404 7.120127 3.442277 16 6 0 -1.478985 7.878611 5.802274 17 6 0 -2.195536 7.221273 8.030709 18 6 0 -0.875013 7.010601 7.763895 19 6 0 2.988212 4.731126 11.280930 20 6 0 0.121351 6.430402 8.681487 21 6 0 -0.115055 6.371407 10.059117 22 6 0 0.818424 5.812674 10.914038 23 6 0 2.015832 5.307618 10.398477 24 6 0 2.267198 5.368220 9.025243 25 6 0 1.324516 5.926131 8.178462 26 6 0 0.068284 9.649889 2.729543 27 6 0 1.177427 9.295860 1.965576 28 6 0 1.281867 9.736334 0.658150 29 6 0 0.319276 10.527390 0.058176 30 6 0 -0.792409 10.887941 0.809052 31 6 0 -0.894267 10.447115 2.115095 32 1 0 4.018198 11.839140 6.091865 33 1 0 0.838989 12.607589 3.519479 34 1 0 0.912599 7.974729 5.322866 35 1 0 -2.208705 8.977589 4.142269 36 1 0 -2.746167 6.992276 8.930268 37 1 0 -1.029567 6.779972 10.473329 38 1 0 0.628419 5.773154 11.980143 39 1 0 3.195893 4.976497 8.627053 40 1 0 1.514123 5.967730 7.113165 41 1 0 1.952490 8.678120 2.397772 42 1 0 0.439633 10.850680 -0.968506 43 1 0 -1.580808 11.505333 0.395701 44 1 0 -0.928552 11.082489 4.840656 45 1 0 -0.241767 10.103801 6.146437 46 1 0 -0.491471 6.500432 3.612877 47 1 0 -2.264590 6.516794 3.626746 48 1 0 -1.383364 7.431166 2.396410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920370 0.000000 3 F 8.714970 5.416674 0.000000 4 O 4.648726 4.234060 4.799520 0.000000 5 N 5.487167 3.874244 5.596846 2.845875 0.000000 6 N 5.978570 5.178115 6.197238 3.087517 1.352553 7 N 7.671499 5.325577 5.651580 4.498848 2.188566 8 N 2.551393 5.244503 7.415407 2.763526 4.370759 9 N 9.342685 12.659549 13.161743 9.003915 10.130682 10 C 7.257193 5.841902 6.178350 4.066297 2.084382 11 C 6.637701 4.019210 5.250248 3.812026 1.343479 12 C 4.123726 2.996606 5.825259 2.421132 1.449134 13 C 4.047282 2.869376 4.881899 1.407364 2.499115 14 C 2.846444 2.993391 5.875511 2.438925 3.848461 15 C 3.692354 3.801767 5.596174 2.961814 5.056986 16 C 1.734680 4.218140 7.165611 2.938317 4.276878 17 C 1.718426 6.333942 9.531334 4.986953 5.955218 18 C 2.540266 6.338291 8.789317 4.083312 5.352992 19 C 8.187905 11.550287 12.267668 7.976793 9.140402 20 C 3.985011 7.619534 9.490108 4.756391 6.049415 21 C 4.699956 8.699269 10.839782 6.072655 7.034300 22 C 6.072618 9.921596 11.637760 6.957042 7.934743 23 C 6.758588 10.189909 11.223935 6.760691 7.975480 24 C 6.291701 9.291146 9.927170 5.609410 7.121729 25 C 4.977441 7.976638 8.988821 4.475505 6.109292 26 C 5.274919 2.369940 3.620692 2.360512 3.014320 27 C 6.428107 3.618466 2.346055 2.654252 3.657780 28 C 7.590694 4.070273 1.346403 4.037033 4.669650 29 C 7.836887 3.614131 2.350022 4.948283 5.141289 30 C 6.925540 2.343884 3.605853 4.796984 4.703035 31 C 5.612484 1.356905 4.059939 3.683299 3.674768 32 H 8.044001 6.916251 6.824455 4.791018 3.126458 33 H 6.820470 3.418861 5.053648 4.302715 2.133391 34 H 4.120149 4.772434 5.745287 0.977340 3.235182 35 H 2.847609 2.276783 6.221709 3.354951 4.116222 36 H 2.453650 7.247612 10.609923 6.049942 6.884478 37 H 4.423596 8.705272 11.363792 6.572850 7.287125 38 H 6.769316 10.779321 12.683483 7.976469 8.780190 39 H 7.115343 9.733423 9.769830 5.796536 7.446009 40 H 4.919308 7.364619 7.984128 3.630821 5.617444 41 H 6.570041 4.507283 2.584441 2.261003 3.777587 42 H 8.868362 4.503089 2.590899 5.991241 6.108648 43 H 7.362052 2.554700 4.506159 5.763440 5.429605 44 H 4.192756 2.295751 6.142456 3.359274 2.073906 45 H 3.543968 3.823709 6.766801 2.722528 2.043532 46 H 4.188762 4.640045 5.468488 2.624627 5.180785 47 H 3.425081 4.386187 6.571909 3.940864 5.960708 48 H 4.587726 3.468947 4.884811 3.369204 5.265829 6 7 8 9 10 6 N 0.000000 7 N 2.256560 0.000000 8 N 4.439282 6.425284 0.000000 9 N 9.136724 11.220017 7.628277 0.000000 10 C 1.317518 1.358336 5.731212 9.903508 0.000000 11 C 2.200695 1.319526 5.660170 11.299423 2.087587 12 C 2.439430 3.603122 3.362739 10.013754 3.476793 13 C 3.303312 4.416150 2.966352 9.998479 4.296550 14 C 4.614869 5.898228 2.476843 10.045849 5.732196 15 C 5.745332 6.935266 3.183012 10.378966 6.788242 16 C 4.726649 6.440119 1.300539 8.885616 5.995819 17 C 6.066389 8.069380 2.302637 7.750153 7.379119 18 C 5.258691 7.378202 1.381687 6.857356 6.561156 19 C 8.213250 10.355216 6.488773 1.157369 9.065929 20 C 5.629347 7.862978 2.467525 5.383892 6.848935 21 C 6.532485 8.779053 3.729264 4.826971 7.707348 22 C 7.245213 9.490574 4.874433 3.506521 8.311475 23 C 7.163341 9.370993 5.087039 2.591446 8.136996 24 C 6.347397 8.515838 4.254920 3.504475 7.324473 25 C 5.527857 7.722920 2.876808 4.826339 6.639440 26 C 4.028111 4.373905 4.426119 11.335839 4.660569 27 C 4.401978 4.484676 5.187814 11.513220 4.786037 28 C 5.483241 5.058694 6.533846 12.828528 5.631189 29 C 6.173006 5.513481 7.204740 13.911799 6.302455 30 C 5.913059 5.419592 6.681496 13.774924 6.207235 31 C 4.907580 4.867950 5.355919 12.551646 5.434068 32 H 2.098234 2.150825 6.352896 9.603733 1.081052 33 H 3.229685 2.145826 6.155417 12.246825 3.146610 34 H 3.246950 5.029674 1.919660 8.149333 4.385855 35 H 5.090410 6.130830 3.316354 10.936433 6.146246 36 H 6.941682 8.965601 3.345059 7.702394 8.239371 37 H 6.904200 9.103130 4.064796 5.631296 8.103294 38 H 8.072818 10.297254 5.830456 3.489544 9.106586 39 H 6.602501 8.659867 4.895258 3.485925 7.459338 40 H 5.122921 7.213951 2.533382 5.638786 6.212483 41 H 4.197344 4.555193 4.939352 10.715195 4.593546 42 H 7.118634 6.237675 8.277426 14.914072 7.125931 43 H 6.706085 6.086903 7.437269 14.681487 6.972900 44 H 3.264851 3.957085 4.073655 10.941943 4.121015 45 H 2.524370 4.182984 2.753668 9.186027 3.749621 46 H 5.643941 6.964543 3.009086 9.663170 6.670934 47 H 6.642313 7.923427 3.476675 10.558919 7.747126 48 H 6.094319 6.950443 4.189316 11.343385 6.996372 11 12 13 14 15 11 C 0.000000 12 C 2.526295 0.000000 13 C 3.387148 1.551594 0.000000 14 C 4.796777 2.543728 1.562869 0.000000 15 C 5.894238 3.918571 2.562754 1.535172 0.000000 16 C 5.461414 2.977198 2.526368 1.506890 2.481135 17 C 7.242482 4.812378 4.826346 3.916412 4.662601 18 C 6.684358 4.391491 4.275292 3.673105 4.351640 19 C 10.347533 8.944779 8.922014 8.920988 9.283077 20 C 7.386266 5.361099 5.284684 4.937633 5.491752 21 C 8.364424 6.394457 6.521694 6.142928 6.776917 22 C 9.234634 7.467563 7.585703 7.340477 7.895616 23 C 9.232790 7.655501 7.619769 7.539630 7.947379 24 C 8.356285 6.818704 6.595667 6.601291 6.891493 25 C 7.390351 5.628341 5.344662 5.241619 5.579951 26 C 3.309241 2.515495 1.525285 2.537004 2.997690 27 C 3.730814 3.583527 2.536192 3.621111 3.663495 28 C 4.389050 4.718426 3.805773 4.763737 4.652566 29 C 4.692523 5.076083 4.348177 5.118598 5.091831 30 C 4.358700 4.385882 3.843955 4.416868 4.633341 31 C 3.669025 3.103485 2.556990 3.122252 3.613839 32 H 3.131264 4.463554 5.222223 6.636304 7.639291 33 H 1.080386 2.861235 3.592555 4.872510 5.917169 34 H 4.393184 2.662495 1.930787 2.483308 3.081034 35 H 4.909283 2.736279 2.163226 1.091828 2.153575 36 H 8.167147 5.774246 5.886111 4.952137 5.658522 37 H 8.607698 6.547384 6.810397 6.304586 7.047668 38 H 10.067447 8.325674 8.544727 8.269065 8.872248 39 H 8.603786 7.274637 6.937502 7.078074 7.235712 40 H 6.848613 5.147026 4.633424 4.621104 4.810536 41 H 4.024336 3.830085 2.733454 3.865473 3.818365 42 H 5.522731 6.122970 5.430966 6.168509 6.054678 43 H 5.001571 5.062286 4.689437 5.088332 5.343657 44 H 2.722883 1.089726 2.185048 2.813704 4.225360 45 H 3.298695 1.089308 2.176619 2.736244 4.182750 46 H 6.074372 4.222804 2.784145 2.169322 1.091299 47 H 6.845485 4.710274 3.512122 2.171367 1.091903 48 H 5.880813 4.244314 2.834965 2.176355 1.091184 16 17 18 19 20 16 C 0.000000 17 C 2.431350 0.000000 18 C 2.228492 1.363581 0.000000 19 C 7.738099 6.605756 5.700005 0.000000 20 C 3.598368 2.533171 1.473550 4.226528 0.000000 21 C 4.717275 3.027394 2.500830 3.716667 1.399011 22 C 5.972965 4.402464 3.771758 2.452007 2.419045 23 C 6.320509 5.196540 4.265931 1.434081 2.792446 24 C 5.542876 4.933447 3.763231 2.452320 2.418896 25 C 4.161498 3.753664 2.487141 3.717692 1.398188 26 C 3.869514 6.255032 5.761974 10.288170 6.767093 27 C 4.877024 7.243385 6.561663 10.530507 7.377642 28 C 6.126618 8.530680 7.910333 11.866220 8.754994 29 C 6.576050 8.989770 8.554077 12.910078 9.549135 30 C 5.870240 8.219827 7.963067 12.722410 9.092846 31 C 4.531489 6.862496 6.612029 11.478619 7.764210 32 H 6.781494 7.980872 7.074884 8.860651 7.151644 33 H 5.739981 7.653231 7.230432 11.264899 8.082015 34 H 2.441053 4.190539 3.175487 7.094199 3.780391 35 H 2.120345 4.266707 4.331737 9.798004 5.702791 36 H 3.489368 1.079278 2.204990 6.597084 2.932619 37 H 4.819516 2.742375 2.723621 4.581762 2.158126 38 H 6.858583 5.066537 4.644172 2.672704 3.401503 39 H 6.185153 5.870447 4.631943 2.673276 3.401413 40 H 3.785313 4.021794 2.686820 4.590468 2.147909 41 H 4.899477 7.145524 6.290523 9.775581 6.920288 42 H 7.639224 10.054978 9.629606 13.928132 10.618970 43 H 6.511107 8.776355 8.659737 13.610806 9.864407 44 H 3.390062 5.166302 5.012830 9.856875 6.123414 45 H 2.569168 3.959377 3.547542 8.103173 4.477967 46 H 2.769119 4.789644 4.199800 8.604515 5.106003 47 H 2.684147 4.460488 4.392126 9.453416 5.590223 48 H 3.436461 5.696403 5.407882 10.263313 6.539717 21 22 23 24 25 21 C 0.000000 22 C 1.383638 0.000000 23 C 2.405721 1.398095 0.000000 24 C 2.783955 2.421576 1.397365 0.000000 25 C 2.409876 2.784309 2.406023 1.384540 0.000000 26 C 8.031483 9.070440 9.025564 7.924882 6.718274 27 C 8.702203 9.609185 9.366046 8.151862 7.069417 28 C 10.082277 10.990592 10.725027 9.489971 8.430573 29 C 10.838803 11.845987 11.706671 10.527095 9.387285 30 C 10.316084 11.422077 11.444794 10.360228 9.132860 31 C 8.962480 10.091221 10.173373 9.140031 7.882050 32 H 7.919532 8.355250 8.075714 7.317344 6.824477 33 H 9.086641 10.042449 10.099265 9.206611 8.159886 34 H 5.104781 5.995377 5.838873 4.726143 3.538482 35 H 6.795929 8.064555 8.393780 7.543520 6.171378 36 H 2.929596 4.246541 5.260261 5.270712 4.274616 37 H 1.083895 2.131891 3.383472 3.867642 3.396641 38 H 2.144994 1.083625 2.154833 3.403087 3.867911 39 H 3.867681 3.403212 2.154096 1.083733 2.145946 40 H 3.390547 3.867127 3.388323 2.140695 1.082838 41 H 8.263891 9.056692 8.681912 7.414706 6.433053 42 H 11.915537 12.912003 12.744341 11.544365 10.425987 43 H 11.040255 12.198282 12.304594 11.266779 10.006986 44 H 7.077317 8.228538 8.538613 7.770229 6.542576 45 H 5.408871 6.501368 6.795584 6.083433 4.902580 46 H 6.458509 7.449549 7.331694 6.179471 4.946938 47 H 6.783586 7.943889 8.101880 7.141435 5.826550 48 H 7.838927 8.945243 8.949697 7.843709 6.559716 26 27 28 29 30 26 C 0.000000 27 C 1.392544 0.000000 28 C 2.402276 1.383578 0.000000 29 C 2.822978 2.427192 1.382866 0.000000 30 C 2.441690 2.784335 2.377307 1.389120 0.000000 31 C 1.392702 2.374796 2.713569 2.389570 1.382191 32 H 5.630262 5.618230 6.436968 7.197785 7.207970 33 H 3.156894 3.673786 4.077677 4.071603 3.600704 34 H 3.200680 3.617584 4.999919 5.880907 5.636344 35 H 2.762691 4.037967 4.989877 5.047017 4.094591 36 H 7.309790 8.319136 9.601190 10.030353 9.216698 37 H 8.331141 9.142340 10.508118 11.150691 10.503804 38 H 10.045716 10.630259 12.013381 12.838677 12.368228 39 H 8.148812 8.191848 9.477497 10.607213 10.581722 40 H 5.904650 6.139014 7.478205 8.484753 8.322885 41 H 2.145843 1.081258 2.143790 3.400131 3.865464 42 H 3.905811 3.401564 2.144092 1.083087 2.163106 43 H 3.407198 3.867058 3.375373 2.163473 1.083330 44 H 2.739128 3.986637 4.918480 4.973663 4.038591 45 H 3.460828 4.488483 5.707696 6.128713 5.422709 46 H 3.318536 3.648731 4.727177 5.432274 5.215576 47 H 4.007937 4.725482 5.635190 5.957846 5.404965 48 H 2.672263 3.196928 3.929224 4.237089 3.849445 31 32 33 34 35 31 C 0.000000 32 H 6.471842 0.000000 33 H 3.105498 4.161136 0.000000 34 H 4.434777 5.016949 4.972023 0.000000 35 H 2.827841 7.124866 4.780503 3.484548 0.000000 36 H 7.862062 8.792341 8.582641 5.231169 5.211072 37 H 9.128324 8.382860 9.263296 5.632648 6.804572 38 H 11.021962 9.108162 10.878266 7.017623 8.930282 39 H 9.437301 7.362012 9.480288 5.012033 8.082802 40 H 7.130633 6.464278 7.580113 2.755911 5.634264 41 H 3.363521 5.282567 4.235427 3.183129 4.522002 42 H 3.383896 7.976967 4.836137 6.933696 6.053279 43 H 2.132482 7.994159 4.102241 6.554326 4.562950 44 H 2.798849 5.158331 2.682469 3.644247 2.560691 45 H 4.098212 4.600183 3.786542 2.558080 3.025539 46 H 4.240507 7.415139 6.251097 2.658764 3.060304 47 H 4.428351 8.595208 6.836775 3.885476 2.514836 48 H 3.068273 7.890722 5.744171 3.759129 2.473993 36 37 38 39 40 36 H 0.000000 37 H 2.317935 0.000000 38 H 4.709122 2.456235 0.000000 39 H 6.281989 4.951340 4.297650 0.000000 40 H 4.743589 4.291945 4.950737 2.470373 0.000000 41 H 8.221494 8.815342 10.100190 7.352007 5.456493 42 H 11.091543 12.232938 13.909867 11.583511 9.503217 43 H 9.724432 11.144123 13.112507 11.541131 9.239479 44 H 6.062878 7.088643 9.032468 8.284381 6.106695 45 H 4.868605 5.512754 7.317366 6.652833 4.596171 46 H 5.796569 6.887197 8.473147 6.407884 4.069176 47 H 5.346527 6.962057 8.871400 7.562569 5.170616 48 H 6.688884 8.110847 9.931979 8.112700 5.725806 41 42 43 44 45 41 H 0.000000 42 H 4.282590 0.000000 43 H 4.948294 2.524245 0.000000 44 H 4.477620 5.972606 4.512412 0.000000 45 H 4.571633 7.186414 6.068632 1.770472 0.000000 46 H 3.491669 6.385975 6.048629 4.763793 4.411977 47 H 4.895455 6.871079 5.982703 4.909597 4.827761 48 H 3.561295 5.132158 4.543199 4.417392 4.744357 46 47 48 46 H 0.000000 47 H 1.773249 0.000000 48 H 1.772437 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): 0.2299063 0.0725145 0.0654818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6556472342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.008286 0.001792 -0.001759 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 3.33D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2422 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2786 367. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824138 A.U. after 9 cycles NFock= 9 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 0.000101512 0.000119283 0.000108300 2 9 -0.000007790 0.000037670 -0.000005069 3 9 -0.000038385 0.000016030 0.000028417 4 8 -0.000019498 0.000021281 0.000000807 5 7 0.000006220 -0.000153175 -0.000029303 6 7 -0.000003752 0.000072552 -0.000108194 7 7 -0.000041372 -0.000040973 0.000033183 8 7 0.000137853 0.000001336 0.000019232 9 7 -0.000014835 0.000040469 0.000160618 10 6 0.000158250 0.000008350 0.000079285 11 6 -0.000033759 0.000112274 -0.000024724 12 6 -0.000036204 0.000161244 0.000064319 13 6 0.000135527 -0.000099208 0.000096630 14 6 -0.000079709 -0.000053692 0.000001860 15 6 0.000009286 0.000000924 -0.000028181 16 6 -0.000180860 -0.000082007 -0.000037848 17 6 -0.000048851 -0.000126373 0.000023393 18 6 -0.000053565 0.000121265 -0.000026783 19 6 0.000036626 -0.000086809 -0.000349588 20 6 -0.000053176 0.000027713 0.000011233 21 6 -0.000033109 -0.000000603 0.000130135 22 6 -0.000121859 0.000059274 0.000031490 23 6 -0.000024645 0.000045320 0.000128668 24 6 0.000060263 -0.000010754 -0.000088094 25 6 0.000124990 -0.000057716 -0.000026797 26 6 0.000047926 0.000047273 0.000007902 27 6 -0.000020383 0.000007834 0.000011995 28 6 0.000091497 -0.000041109 -0.000096053 29 6 -0.000058733 0.000035472 0.000061146 30 6 -0.000014500 0.000014385 -0.000003341 31 6 0.000016964 -0.000048795 -0.000090919 32 1 0.000009755 -0.000005470 0.000012356 33 1 -0.000003712 -0.000036758 0.000006991 34 1 -0.000043920 0.000012417 -0.000063220 35 1 0.000018333 -0.000085296 0.000011868 36 1 -0.000016745 -0.000021914 0.000003983 37 1 0.000010481 -0.000013898 0.000012291 38 1 -0.000033844 0.000012256 0.000007401 39 1 0.000015816 -0.000005657 -0.000033592 40 1 0.000020277 -0.000012608 0.000006232 41 1 -0.000009957 -0.000005849 0.000007724 42 1 0.000004550 -0.000000125 -0.000009969 43 1 0.000005279 0.000000260 -0.000002367 44 1 0.000004682 -0.000056150 0.000027597 45 1 -0.000047718 0.000026730 -0.000037885 46 1 -0.000000984 0.000006873 0.000008223 47 1 0.000028996 0.000032146 -0.000005479 48 1 -0.000003216 0.000004311 -0.000035868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349588 RMS 0.000066459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312963 RMS 0.000043443 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= -1.49D-05 DEPred=-1.61D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 3.4041D-01 1.0776D-01 Trust test= 9.25D-01 RLast= 3.59D-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 0.01489 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 0.03518 0.04431 0.04735 Eigenvalues --- 0.05105 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 0.16352 0.17577 Eigenvalues --- 0.18514 0.18985 0.20787 0.21900 0.22017 Eigenvalues --- 0.22368 0.22870 0.23035 0.23549 0.23663 Eigenvalues --- 0.23789 0.24108 0.24556 0.24898 0.24992 Eigenvalues --- 0.24999 0.24999 0.25156 0.25187 0.25316 Eigenvalues --- 0.26424 0.27755 0.28971 0.29510 0.29967 Eigenvalues --- 0.30610 0.32033 0.33024 0.34565 0.34644 Eigenvalues --- 0.34703 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 --- 0.38187 0.39983 0.40368 0.42174 0.42795 Eigenvalues --- 0.43400 0.43434 0.43941 0.46064 0.46728 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 0.53306 0.54075 0.55956 0.60075 Eigenvalues --- 0.64009 0.65026 1.29884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.93470553D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20122 -0.19832 0.17201 -0.07253 -0.03879 RFO-DIIS coefs: -0.04221 -0.02137 Iteration 1 RMS(Cart)= 0.00497202 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27807 0.00002 -0.00026 0.00005 -0.00022 3.27785 R2 3.24735 -0.00003 0.00004 0.00003 0.00007 3.24742 R3 2.56418 0.00001 0.00000 0.00015 0.00016 2.56434 R4 2.54433 -0.00005 0.00007 -0.00033 -0.00026 2.54407 R5 2.65953 -0.00008 0.00006 -0.00053 -0.00047 2.65906 R6 1.84690 -0.00005 0.00018 -0.00025 -0.00006 1.84684 R7 2.55595 0.00002 -0.00010 0.00013 0.00003 2.55598 R8 2.53881 0.00003 -0.00000 0.00009 0.00008 2.53889 R9 2.73847 0.00005 -0.00003 -0.00025 -0.00028 2.73818 R10 2.48975 0.00002 0.00003 0.00005 0.00008 2.48983 R11 2.56688 0.00002 -0.00006 -0.00004 -0.00010 2.56679 R12 2.49354 0.00005 -0.00006 0.00002 -0.00004 2.49351 R13 2.45766 0.00006 0.00008 0.00003 0.00011 2.45778 R14 2.61101 0.00003 -0.00005 0.00000 -0.00004 2.61097 R15 2.18711 0.00007 -0.00003 -0.00002 -0.00005 2.18706 R16 2.04289 0.00001 -0.00002 0.00007 0.00004 2.04294 R17 2.04163 -0.00002 0.00001 0.00002 0.00004 2.04167 R18 2.93209 0.00008 -0.00015 0.00012 -0.00004 2.93205 R19 2.05928 -0.00004 0.00009 -0.00006 0.00003 2.05932 R20 2.05849 -0.00004 0.00005 -0.00000 0.00005 2.05854 R21 2.95340 0.00013 0.00009 0.00011 0.00020 2.95359 R22 2.88237 0.00011 -0.00014 0.00038 0.00024 2.88261 R23 2.90106 0.00000 0.00004 -0.00003 0.00001 2.90107 R24 2.84761 0.00008 0.00003 0.00016 0.00020 2.84781 R25 2.06325 -0.00007 0.00000 -0.00002 -0.00002 2.06323 R26 2.06226 -0.00000 0.00001 -0.00002 -0.00001 2.06225 R27 2.06340 -0.00004 0.00004 -0.00007 -0.00003 2.06336 R28 2.06204 0.00004 -0.00003 0.00010 0.00007 2.06210 R29 2.57680 -0.00001 -0.00000 -0.00000 -0.00001 2.57679 R30 2.03954 0.00002 -0.00002 0.00003 0.00002 2.03956 R31 2.78461 -0.00001 -0.00000 -0.00006 -0.00007 2.78454 R32 2.71002 -0.00008 0.00008 -0.00008 0.00001 2.71003 R33 2.64375 0.00009 -0.00007 0.00009 0.00002 2.64377 R34 2.64219 0.00014 -0.00011 0.00017 0.00006 2.64225 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 2.64202 0.00015 -0.00010 0.00021 0.00011 2.64213 R38 2.04776 0.00001 -0.00001 0.00005 0.00005 2.04780 R39 2.64064 0.00006 -0.00005 0.00006 0.00000 2.64064 R40 2.61640 -0.00008 0.00006 -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 2.63153 0.00001 -0.00006 0.00001 -0.00005 2.63148 R44 2.63183 0.00005 0.00003 0.00007 0.00009 2.63192 R45 2.61458 0.00005 -0.00003 0.00015 0.00013 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 2.61323 R48 2.62506 -0.00004 0.00006 -0.00004 0.00002 2.62508 R49 2.04674 0.00001 -0.00002 0.00002 -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 0.00026 1.56256 A2 1.86286 -0.00008 0.00025 -0.00058 -0.00034 1.86252 A3 1.90985 -0.00006 0.00018 -0.00051 -0.00033 1.90951 A4 2.11258 0.00006 0.00021 0.00053 0.00074 2.11332 A5 2.26037 -0.00000 -0.00036 0.00002 -0.00035 2.26002 A6 1.79126 0.00011 -0.00033 0.00093 0.00060 1.79186 A7 1.78780 0.00007 -0.00024 0.00076 0.00052 1.78832 A8 1.96061 -0.00004 0.00013 -0.00007 0.00006 1.96066 A9 2.00666 -0.00011 0.00036 -0.00104 -0.00069 2.00597 A10 2.12456 0.00005 -0.00020 0.00050 0.00030 2.12486 A11 2.15195 0.00006 -0.00015 0.00054 0.00039 2.15233 A12 1.92921 -0.00001 0.00004 -0.00013 -0.00010 1.92912 A13 2.14598 -0.00002 0.00013 -0.00015 -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 1.89751 0.00004 -0.00036 0.00022 -0.00014 1.89736 A17 1.85639 0.00004 0.00006 0.00050 0.00056 1.85695 A18 1.92708 0.00001 -0.00007 -0.00030 -0.00037 1.92671 A19 1.91593 0.00000 -0.00003 0.00018 0.00015 1.91608 A20 1.89686 -0.00003 0.00014 -0.00019 -0.00005 1.89682 A21 1.91501 0.00001 0.00005 0.00022 0.00027 1.91528 A22 1.92484 -0.00004 0.00047 -0.00047 -0.00001 1.92483 A23 1.86985 -0.00000 -0.00030 0.00010 -0.00020 1.86965 A24 1.91149 0.00004 -0.00004 0.00026 0.00022 1.91171 A25 1.91423 -0.00003 -0.00016 -0.00008 -0.00024 1.91399 A26 1.92807 0.00002 -0.00002 -0.00003 -0.00005 1.92802 A27 1.94822 -0.00009 0.00019 -0.00054 -0.00035 1.94787 A28 1.93306 -0.00001 0.00050 -0.00012 0.00038 1.93345 A29 1.88197 0.00005 -0.00028 0.00019 -0.00009 1.88188 A30 1.90750 0.00009 -0.00023 0.00022 -0.00001 1.90749 A31 1.90167 -0.00001 -0.00005 -0.00003 -0.00008 1.90159 A32 1.89014 -0.00003 -0.00015 0.00030 0.00015 1.89029 A33 1.92376 -0.00001 -0.00001 -0.00032 -0.00033 1.92343 A34 1.92596 -0.00001 0.00004 0.00007 0.00011 1.92607 A35 1.93362 0.00002 0.00004 0.00014 0.00018 1.93380 A36 1.89591 0.00001 -0.00005 0.00009 0.00004 1.89595 A37 1.89555 0.00000 -0.00004 -0.00006 -0.00011 1.89544 A38 1.88807 -0.00000 0.00002 0.00009 0.00011 1.88819 A39 1.98335 -0.00004 -0.00006 -0.00013 -0.00019 1.98316 A40 2.14108 0.00009 0.00021 0.00054 0.00075 2.14183 A41 2.15833 -0.00005 -0.00016 -0.00035 -0.00051 2.15781 A42 1.92845 -0.00006 0.00004 -0.00033 -0.00029 1.92816 A43 2.10938 0.00003 -0.00008 0.00022 0.00014 2.10952 A44 2.24514 0.00004 0.00003 0.00013 0.00017 2.24530 A45 1.99000 0.00008 -0.00015 0.00030 0.00015 1.99015 A46 2.08655 -0.00005 0.00007 -0.00021 -0.00014 2.08642 A47 2.20657 -0.00003 0.00008 -0.00010 -0.00002 2.20655 A48 2.11243 -0.00001 0.00000 -0.00001 -0.00001 2.11242 A49 2.09420 -0.00004 0.00006 -0.00015 -0.00009 2.09411 A50 2.07656 0.00005 -0.00006 0.00016 0.00010 2.07665 A51 2.10768 -0.00004 0.00005 -0.00013 -0.00008 2.10760 A52 2.09785 0.00004 -0.00006 0.00010 0.00004 2.09789 A53 2.07752 0.00000 0.00001 0.00003 0.00004 2.07756 A54 2.08960 -0.00003 0.00005 -0.00001 0.00003 2.08963 A55 2.09939 -0.00002 0.00004 -0.00004 0.00000 2.09939 A56 2.09416 0.00005 -0.00009 0.00005 -0.00004 2.09412 A57 2.09327 0.00003 0.00003 0.00012 0.00015 2.09342 A58 2.09460 -0.00011 0.00009 -0.00022 -0.00013 2.09447 A59 2.09531 0.00008 -0.00012 0.00010 -0.00002 2.09529 A60 2.08982 -0.00006 0.00009 -0.00007 0.00003 2.08985 A61 2.09388 0.00005 -0.00010 0.00006 -0.00004 2.09384 A62 2.09948 0.00000 0.00001 0.00001 0.00001 2.09949 A63 2.10737 -0.00000 -0.00001 -0.00006 -0.00006 2.10730 A64 2.08376 0.00003 -0.00001 0.00008 0.00007 2.08383 A65 2.09203 -0.00002 0.00002 -0.00002 -0.00000 2.09203 A66 2.10601 -0.00002 -0.00015 0.00009 -0.00005 2.10595 A67 2.13506 0.00006 0.00007 0.00001 0.00008 2.13513 A68 2.04201 -0.00004 0.00007 -0.00009 -0.00002 2.04199 A69 2.09163 0.00002 -0.00005 0.00008 0.00003 2.09166 A70 2.09081 -0.00002 0.00001 -0.00023 -0.00022 2.09059 A71 2.10074 0.00000 0.00004 0.00015 0.00019 2.10094 A72 2.06795 0.00001 -0.00004 0.00015 0.00011 2.06806 A73 2.07453 0.00002 -0.00003 0.00000 -0.00003 2.07451 A74 2.14070 -0.00003 0.00007 -0.00015 -0.00008 2.14062 A75 2.06124 0.00002 -0.00005 0.00012 0.00007 2.06131 A76 2.09979 -0.00002 0.00006 -0.00019 -0.00013 2.09966 A77 2.12216 -0.00001 -0.00001 0.00007 0.00006 2.12222 A78 2.07940 -0.00001 0.00003 -0.00006 -0.00003 2.07937 A79 2.12243 -0.00000 -0.00001 0.00009 0.00008 2.12251 A80 2.08136 0.00001 -0.00002 -0.00003 -0.00005 2.08131 A81 2.07799 0.00002 0.00003 -0.00000 0.00003 2.07802 A82 2.05381 -0.00005 0.00003 -0.00010 -0.00007 2.05374 A83 2.15139 0.00004 -0.00007 0.00010 0.00003 2.15142 A84 3.14495 -0.00031 0.00246 -0.01385 -0.01139 3.13355 A85 3.14318 -0.00009 -0.00038 -0.00298 -0.00335 3.13983 D1 0.00198 -0.00008 0.00013 -0.00207 -0.00194 0.00004 D2 3.11299 -0.00003 -0.00048 0.00019 -0.00029 3.11270 D3 0.00523 0.00008 -0.00004 0.00209 0.00204 0.00728 D4 -3.11549 0.00003 -0.00003 0.00106 0.00103 -3.11446 D5 1.26813 0.00004 0.00215 -0.00045 0.00170 1.26983 D6 -0.83894 0.00001 0.00187 -0.00061 0.00126 -0.83768 D7 -2.93809 0.00002 0.00181 -0.00036 0.00145 -2.93664 D8 0.00141 0.00000 -0.00009 -0.00026 -0.00036 0.00105 D9 3.11568 0.00001 0.00067 0.00083 0.00151 3.11719 D10 -0.00201 -0.00000 0.00006 0.00025 0.00031 -0.00170 D11 -3.13389 -0.00000 -0.00007 -0.00061 -0.00068 -3.13457 D12 -3.11327 -0.00002 -0.00081 -0.00098 -0.00178 -3.11505 D13 0.03804 -0.00002 -0.00094 -0.00184 -0.00278 0.03527 D14 -1.56443 0.00002 0.00069 0.00049 0.00118 -1.56325 D15 2.57595 0.00001 0.00086 0.00098 0.00184 2.57779 D16 0.53617 0.00001 0.00084 0.00082 0.00167 0.53784 D17 1.54376 0.00003 0.00164 0.00183 0.00347 1.54723 D18 -0.59903 0.00003 0.00181 0.00231 0.00412 -0.59491 D19 -2.63882 0.00002 0.00179 0.00216 0.00395 -2.63486 D20 -0.00039 0.00000 0.00010 0.00020 0.00031 -0.00009 D21 3.13416 -0.00000 0.00008 -0.00005 0.00003 3.13419 D22 -0.00076 -0.00000 -0.00007 -0.00006 -0.00013 -0.00089 D23 -3.13520 0.00000 -0.00004 0.00020 0.00015 -3.13504 D24 0.00164 0.00000 0.00001 -0.00012 -0.00011 0.00152 D25 3.13308 0.00000 0.00014 0.00078 0.00092 3.13401 D26 -0.00861 0.00005 -0.00017 0.00144 0.00127 -0.00734 D27 -3.11928 0.00001 0.00043 -0.00085 -0.00042 -3.11969 D28 0.01293 0.00001 0.00013 0.00023 0.00036 0.01329 D29 -3.14010 -0.00001 0.00011 -0.00049 -0.00038 -3.14048 D30 0.92437 0.00000 0.00041 0.00223 0.00263 0.92700 D31 3.03949 -0.00002 0.00098 0.00195 0.00293 3.04243 D32 -1.12507 0.00001 0.00083 0.00202 0.00285 -1.12221 D33 3.05054 0.00002 0.00007 0.00202 0.00209 3.05263 D34 -1.11752 0.00000 0.00065 0.00174 0.00239 -1.11513 D35 1.00110 0.00003 0.00050 0.00182 0.00232 1.00342 D36 -1.14171 -0.00001 0.00019 0.00172 0.00190 -1.13980 D37 0.97342 -0.00003 0.00077 0.00144 0.00220 0.97562 D38 3.09204 0.00000 0.00061 0.00151 0.00213 3.09417 D39 -1.05657 -0.00001 0.00161 -0.00009 0.00152 -1.05505 D40 1.07319 0.00004 0.00180 -0.00027 0.00153 1.07472 D41 3.13846 0.00002 0.00174 0.00014 0.00188 3.14033 D42 3.11744 -0.00003 0.00128 -0.00024 0.00105 3.11849 D43 -1.03598 0.00002 0.00148 -0.00042 0.00106 -1.03492 D44 1.02929 0.00001 0.00141 -0.00001 0.00141 1.03069 D45 1.00719 -0.00003 0.00152 -0.00029 0.00124 1.00843 D46 3.13695 0.00002 0.00172 -0.00047 0.00125 3.13820 D47 -1.08097 0.00000 0.00165 -0.00006 0.00160 -1.07937 D48 -0.01055 -0.00000 0.00384 -0.00098 0.00286 -0.00769 D49 -3.13580 -0.00001 0.00463 -0.00179 0.00283 -3.13297 D50 2.06692 -0.00000 0.00364 -0.00070 0.00294 2.06985 D51 -1.05833 -0.00001 0.00442 -0.00151 0.00291 -1.05542 D52 -2.10764 0.00004 0.00347 -0.00045 0.00302 -2.10462 D53 1.05030 0.00003 0.00425 -0.00126 0.00299 1.05329 D54 1.00306 0.00000 -0.00000 -0.00030 -0.00030 1.00276 D55 3.09711 -0.00000 -0.00004 -0.00036 -0.00040 3.09671 D56 -1.09546 -0.00000 0.00004 -0.00010 -0.00007 -1.09553 D57 -1.14135 0.00001 -0.00061 0.00006 -0.00055 -1.14190 D58 0.95270 0.00000 -0.00065 0.00000 -0.00065 0.95205 D59 3.04331 0.00000 -0.00057 0.00026 -0.00031 3.04300 D60 3.07956 0.00001 -0.00027 -0.00041 -0.00068 3.07888 D61 -1.10959 0.00000 -0.00031 -0.00047 -0.00077 -1.11036 D62 0.98103 0.00000 -0.00023 -0.00021 -0.00044 0.98059 D63 2.39375 -0.00000 -0.00110 -0.00387 -0.00497 2.38878 D64 -0.78150 0.00005 -0.00176 -0.00139 -0.00315 -0.78465 D65 -1.73602 -0.00005 -0.00068 -0.00448 -0.00516 -1.74118 D66 1.37191 -0.00001 -0.00134 -0.00200 -0.00334 1.36858 D67 0.33346 -0.00004 -0.00096 -0.00422 -0.00518 0.32828 D68 -2.84179 0.00001 -0.00162 -0.00173 -0.00335 -2.84515 D69 -0.01118 -0.00007 -0.00004 -0.00177 -0.00181 -0.01298 D70 -3.14041 -0.00005 -0.00001 -0.00099 -0.00101 -3.14141 D71 3.10747 -0.00002 -0.00005 -0.00064 -0.00069 3.10678 D72 -0.02175 0.00001 -0.00003 0.00014 0.00011 -0.02164 D73 2.84152 0.00002 0.00004 0.00084 0.00088 2.84240 D74 -0.30174 0.00002 0.00005 0.00079 0.00083 -0.30091 D75 -0.31305 -0.00001 0.00001 0.00003 0.00004 -0.31301 D76 2.82687 -0.00001 0.00002 -0.00003 -0.00000 2.82687 D77 3.12968 -0.00000 0.00006 -0.00016 -0.00010 3.12958 D78 -0.02969 0.00000 0.00000 -0.00014 -0.00014 -0.02984 D79 -0.01026 -0.00000 0.00005 -0.00010 -0.00005 -0.01031 D80 3.11355 0.00000 -0.00001 -0.00009 -0.00010 3.11345 D81 -3.13284 0.00000 -0.00005 0.00012 0.00007 -3.13277 D82 0.00085 -0.00000 -0.00003 0.00016 0.00013 0.00099 D83 0.00712 -0.00000 -0.00004 0.00006 0.00003 0.00714 D84 3.14081 -0.00000 -0.00002 0.00011 0.00009 3.14090 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 -3.11747 -0.00000 0.00003 0.00000 0.00003 -3.11744 D88 0.01497 -0.00000 0.00002 0.00009 0.00011 0.01509 D89 3.13838 0.00001 -0.00002 0.00030 0.00028 3.13866 D90 0.00041 0.00000 0.00000 0.00011 0.00011 0.00052 D91 0.00590 0.00000 -0.00001 0.00021 0.00020 0.00611 D92 -3.13206 -0.00000 0.00001 0.00002 0.00003 -3.13203 D93 -3.14147 -0.00001 0.00003 -0.00034 -0.00031 3.14141 D94 0.00343 -0.00000 -0.00000 -0.00025 -0.00025 0.00318 D95 -0.00350 -0.00000 0.00001 -0.00015 -0.00014 -0.00364 D96 3.14139 0.00000 -0.00002 -0.00005 -0.00007 3.14131 D97 -0.00032 0.00000 0.00001 0.00006 0.00007 -0.00025 D98 -3.13398 0.00000 -0.00001 0.00002 0.00000 -3.13397 D99 3.13796 -0.00000 0.00004 -0.00003 0.00001 3.13797 D100 0.00430 -0.00000 0.00002 -0.00007 -0.00006 0.00424 D101 -3.12615 -0.00001 0.00019 -0.00043 -0.00025 -3.12639 D102 0.01533 -0.00000 0.00037 -0.00064 -0.00027 0.01506 D103 -0.00006 0.00000 -0.00056 0.00034 -0.00022 -0.00028 D104 3.14142 0.00001 -0.00038 0.00013 -0.00024 3.14117 D105 -0.01271 0.00002 0.00035 0.00022 0.00057 -0.01213 D106 3.12632 -0.00000 -0.00017 0.00030 0.00013 3.12644 D107 -3.13852 0.00001 0.00111 -0.00057 0.00055 -3.13797 D108 0.00050 -0.00001 0.00059 -0.00049 0.00010 0.00060 D109 3.14097 -0.00000 0.00021 -0.00013 0.00008 3.14105 D110 -0.00039 0.00000 0.00017 0.00009 0.00026 -0.00013 D111 -0.00050 -0.00001 0.00003 0.00008 0.00010 -0.00040 D112 3.14132 0.00000 -0.00001 0.00030 0.00029 -3.14158 D113 -3.14096 -0.00000 0.00019 -0.00017 0.00002 -3.14094 D114 0.00046 0.00000 -0.00006 0.00013 0.00006 0.00052 D115 0.00040 -0.00001 0.00023 -0.00039 -0.00016 0.00024 D116 -3.14137 -0.00000 -0.00002 -0.00010 -0.00012 -3.14149 D117 0.00004 0.00000 -0.00022 0.00025 0.00003 0.00007 D118 -3.14105 0.00000 -0.00038 0.00036 -0.00002 -3.14107 D119 -3.14138 -0.00000 0.00004 -0.00005 -0.00001 -3.14138 D120 0.00073 -0.00000 -0.00013 0.00006 -0.00007 0.00066 D121 3.13856 -0.00001 -0.00072 0.00027 -0.00045 3.13811 D122 -0.00050 0.00001 -0.00020 0.00019 -0.00001 -0.00051 D123 -0.00353 -0.00001 -0.00056 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 0.000313 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.022184 0.000006 NO RMS Displacement 0.004971 0.000004 NO Predicted change in Energy=-3.442758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978437 7.922403 6.672308 2 9 0 -1.986709 10.824838 2.825020 3 9 0 2.363849 9.373832 -0.057221 4 8 0 1.085075 8.418850 4.468894 5 7 0 1.125921 11.197427 5.088553 6 7 0 2.142390 10.921494 5.937136 7 7 0 2.703503 12.620145 4.562530 8 7 0 -0.491898 7.381484 6.490445 9 7 0 3.765228 4.259452 11.998907 10 6 0 3.060369 11.797759 5.582954 11 6 0 1.481807 12.209511 4.279797 12 6 0 -0.101405 10.427701 5.115991 13 6 0 -0.054817 9.191448 4.179566 14 6 0 -1.350592 8.339389 4.374113 15 6 0 -1.369049 7.118206 3.443983 16 6 0 -1.477902 7.878643 5.803287 17 6 0 -2.194516 7.224103 8.032805 18 6 0 -0.874562 7.010816 7.765266 19 6 0 2.985919 4.723317 11.279918 20 6 0 0.121127 6.428739 8.682346 21 6 0 -0.114686 6.370281 10.060110 22 6 0 0.818114 5.809680 10.914445 23 6 0 2.014244 5.302131 10.398202 24 6 0 2.264994 5.362305 9.024836 25 6 0 1.323012 5.922068 8.178589 26 6 0 0.069452 9.649921 2.730001 27 6 0 1.177130 9.293687 1.964984 28 6 0 1.281211 9.733924 0.657379 29 6 0 0.319715 10.527115 0.058479 30 6 0 -0.790486 10.889993 0.810448 31 6 0 -0.892002 10.449288 2.116504 32 1 0 4.018302 11.850879 6.081216 33 1 0 0.828215 12.611918 3.519428 34 1 0 0.914251 7.974541 5.322437 35 1 0 -2.206908 8.975455 4.141291 36 1 0 -2.745223 6.996405 8.932657 37 1 0 -1.028129 6.780765 10.474830 38 1 0 0.628629 5.770495 11.980679 39 1 0 3.192723 4.968711 8.626153 40 1 0 1.512159 5.963329 7.113189 41 1 0 1.951270 8.674442 2.396653 42 1 0 0.439833 10.850183 -0.968298 43 1 0 -1.577979 11.509148 0.397982 44 1 0 -0.929737 11.080628 4.841962 45 1 0 -0.238502 10.104230 6.147117 46 1 0 -0.486280 6.500085 3.615934 47 1 0 -2.259440 6.513720 3.628414 48 1 0 -1.378540 7.428124 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920292 0.000000 3 F 8.713968 5.416649 0.000000 4 O 4.649045 4.234024 4.799268 0.000000 5 N 5.484507 3.866636 5.597943 2.847128 0.000000 6 N 5.979790 5.171467 6.194887 3.088183 1.352568 7 N 7.668401 5.314147 5.656502 4.503216 2.188514 8 N 2.551185 5.246569 7.415974 2.765798 4.375393 9 N 9.341675 12.662910 13.170839 9.010267 10.141718 10 C 7.257565 5.833162 6.178360 4.069390 2.084927 11 C 6.633037 4.008030 5.256310 3.816053 1.343524 12 C 4.120189 2.993433 5.826683 2.421147 1.448985 13 C 4.046207 2.869663 4.881965 1.407115 2.498870 14 C 2.847008 2.996963 5.874000 2.438805 3.848626 15 C 3.695801 3.808378 5.592925 2.960548 5.056633 16 C 1.734565 4.220074 7.165208 2.939605 4.278442 17 C 1.718461 6.334785 9.531451 4.988446 5.956612 18 C 2.540046 6.339532 8.789907 4.085193 5.356719 19 C 8.187659 11.551662 12.269678 7.978735 9.149136 20 C 3.984794 7.620822 9.491228 4.758457 6.055191 21 C 4.699719 8.700234 10.840888 6.074352 7.039660 22 C 6.072324 9.922582 11.639155 6.958747 7.941258 23 C 6.758326 10.191222 11.225723 6.762691 7.983483 24 C 6.291427 9.292683 9.929042 5.611709 7.130249 25 C 4.977216 7.978227 8.990361 4.477987 6.116909 26 C 5.274062 2.370076 3.620648 2.360249 3.012253 27 C 6.427134 3.618558 2.346069 2.653936 3.658351 28 C 7.589834 4.070389 1.346263 4.036773 4.669182 29 C 7.836138 3.614136 2.349879 4.947961 5.138184 30 C 6.924963 2.343863 3.605749 4.796717 4.697799 31 C 5.611926 1.356988 4.059834 3.683103 3.669441 32 H 8.045910 6.907658 6.823004 4.793978 3.127019 33 H 6.813428 3.405827 5.063180 4.306888 2.133440 34 H 4.120423 4.772510 5.744570 0.977306 3.238287 35 H 2.847845 2.280631 6.219167 3.354740 4.116092 36 H 2.453780 7.248136 10.610028 6.051422 6.885599 37 H 4.423372 8.705918 11.364578 6.574209 7.291009 38 H 6.769080 10.780189 12.684876 7.978035 8.786370 39 H 7.115126 9.735188 9.772058 5.799003 7.455413 40 H 4.919126 7.366461 7.985718 3.633769 5.625310 41 H 6.568774 4.507258 2.584737 2.260488 3.780606 42 H 8.867656 4.503112 2.590658 5.990891 6.105468 43 H 7.361602 2.554575 4.506084 5.763169 5.423071 44 H 4.185896 2.291436 6.145150 3.359123 2.073687 45 H 3.541672 3.822543 6.767534 2.721910 2.043840 46 H 4.192286 4.645463 5.465687 2.622662 5.180041 47 H 3.430253 4.393809 6.568025 3.939760 5.960687 48 H 4.590849 3.477082 4.880379 3.367581 5.265019 6 7 8 9 10 6 N 0.000000 7 N 2.256060 0.000000 8 N 4.447167 6.432030 0.000000 9 N 9.152130 11.239580 7.629768 0.000000 10 C 1.317562 1.358285 5.739828 9.924080 0.000000 11 C 2.200484 1.319507 5.665009 11.313802 2.087969 12 C 2.439820 3.602864 3.364677 10.018617 3.477344 13 C 3.303003 4.417120 2.967687 10.002971 4.297294 14 C 4.616409 5.898818 2.476651 10.047637 5.733951 15 C 5.745522 6.936004 3.181138 10.378825 6.789194 16 C 4.731106 6.442473 1.300599 8.886769 6.000326 17 C 6.072173 8.071596 2.302727 7.748398 7.384708 18 C 5.266636 7.384080 1.381664 6.857214 6.569702 19 C 8.226436 10.371255 6.488460 1.157342 9.083428 20 C 5.639727 7.872423 2.467378 5.383759 6.860885 21 C 6.542694 8.787853 3.729253 4.823719 7.719029 22 C 7.256580 9.501786 4.874267 3.502106 8.325238 23 C 7.175986 9.385280 5.086750 2.591406 8.153170 24 C 6.360307 8.531160 4.254488 3.508859 7.341269 25 C 5.539833 7.736011 2.876390 4.829446 6.654282 26 C 4.024883 4.372483 4.427399 11.341453 4.658125 27 C 4.399941 4.488026 5.188638 11.520477 4.786091 28 C 5.479761 5.059978 6.534718 12.836294 5.629040 29 C 6.167357 5.509056 7.205823 13.918656 6.296471 30 C 5.906410 5.411054 6.682900 13.780429 6.199188 31 C 4.901810 4.860382 5.357505 12.556503 5.427327 32 H 2.098467 2.151017 6.362772 9.628753 1.081075 33 H 3.229536 2.145888 6.158496 12.259336 3.146984 34 H 3.251263 5.035922 1.921773 8.155073 4.392116 35 H 5.092006 6.129710 3.316704 10.938429 6.147194 36 H 6.947534 8.967334 3.345170 7.699271 8.244902 37 H 6.912922 9.109266 4.064940 5.626375 8.112736 38 H 8.083853 10.307849 5.830398 3.481643 9.119877 39 H 6.615862 8.677373 4.894809 3.493749 7.477598 40 H 5.134558 7.227610 2.532828 5.643559 6.227290 41 H 4.197713 4.563490 4.939630 10.723147 4.597578 42 H 7.112581 6.232738 8.278457 14.921273 7.119270 43 H 6.698411 6.075266 7.438769 14.686369 6.962866 44 H 3.265378 3.955834 4.073434 10.944999 4.121200 45 H 2.525996 4.182838 2.755981 9.188838 3.750849 46 H 5.643292 6.966053 3.006611 9.662815 6.671824 47 H 6.643401 7.924128 3.473966 10.556680 7.748655 48 H 6.093265 6.950284 4.187901 11.343773 6.995941 11 12 13 14 15 11 C 0.000000 12 C 2.525990 0.000000 13 C 3.388210 1.551575 0.000000 14 C 4.796793 2.543993 1.562973 0.000000 15 C 5.894689 3.918583 2.562542 1.535178 0.000000 16 C 5.462355 2.977385 2.526875 1.506995 2.481216 17 C 7.242563 4.811649 4.826614 3.916899 4.663679 18 C 6.687855 4.392213 4.276023 3.673095 4.350809 19 C 10.358916 8.947936 8.923299 8.920283 9.279176 20 C 7.392646 5.362845 5.285692 4.937349 5.489666 21 C 8.370031 6.395870 6.522527 6.142916 6.775393 22 C 9.242126 7.469519 7.586630 7.340208 7.893271 23 C 9.242850 7.658276 7.620973 7.539013 7.943926 24 C 8.367377 6.821814 6.597006 6.600357 6.887334 25 C 7.399847 5.631092 5.345974 5.240767 5.576238 26 C 3.308793 2.515369 1.525412 2.537149 2.998106 27 C 3.735401 3.584617 2.536241 3.619940 3.661035 28 C 4.392115 4.719340 3.805924 4.762901 4.650916 29 C 4.690463 5.075988 4.348292 5.118668 5.092565 30 C 4.352106 4.384774 3.844115 4.418031 4.636444 31 C 3.662402 3.102004 2.557199 3.123904 3.617442 32 H 3.131698 4.464200 5.222944 6.638508 7.640468 33 H 1.080405 2.860770 3.593765 4.871569 5.917308 34 H 4.398203 2.663113 1.930313 2.482327 3.078207 35 H 4.907640 2.737189 2.163241 1.091816 2.153513 36 H 8.166601 5.773258 5.886286 4.952669 5.659879 37 H 8.611011 6.547986 6.810953 6.304922 7.047192 38 H 10.074345 8.327453 8.545606 8.269002 8.870300 39 H 8.616683 7.278261 6.939031 7.076936 7.230835 40 H 6.858850 5.150049 4.634901 4.619908 4.806056 41 H 4.032783 3.831734 2.733214 3.863276 3.813566 42 H 5.520506 6.122908 5.431076 6.168554 6.055405 43 H 4.992122 5.060574 4.689577 5.090058 5.348097 44 H 2.721388 1.089743 2.184778 2.812542 4.224705 45 H 3.298265 1.089335 2.176733 2.737691 4.183469 46 H 6.075494 4.221904 2.783393 2.169081 1.091294 47 H 6.845675 4.710547 3.512030 2.171437 1.091886 48 H 5.880933 4.244692 2.834863 2.176517 1.091218 16 17 18 19 20 16 C 0.000000 17 C 2.431606 0.000000 18 C 2.228565 1.363579 0.000000 19 C 7.737910 6.605647 5.699890 0.000000 20 C 3.598346 2.533123 1.473515 4.226449 0.000000 21 C 4.717420 3.027321 2.500801 3.716741 1.399021 22 C 5.972958 4.402315 3.771632 2.452168 2.418944 23 C 6.320343 5.196416 4.265813 1.434085 2.792364 24 C 5.542526 4.933320 3.763099 2.452230 2.418831 25 C 4.161173 3.753605 2.487075 3.717594 1.398218 26 C 3.869990 6.255388 5.762806 10.289717 6.768242 27 C 4.876896 7.243592 6.562332 10.532236 7.378754 28 C 6.126593 8.530931 7.911051 11.868047 8.756148 29 C 6.576370 8.990057 8.554836 12.911754 9.550246 30 C 5.871048 8.220248 7.963954 12.723950 9.093987 31 C 4.532534 6.863015 6.613010 11.480120 7.765406 32 H 6.787058 7.988421 7.085362 8.882255 7.166132 33 H 5.739170 7.650884 7.231800 11.274347 8.086247 34 H 2.441886 4.192097 3.177425 7.096044 3.782530 35 H 2.120537 4.267466 4.332221 9.798271 5.703217 36 H 3.489613 1.079286 2.205081 6.597162 2.932723 37 H 4.819849 2.742352 2.723646 4.581903 2.158173 38 H 6.858712 5.066442 4.644103 2.672913 3.401448 39 H 6.184740 5.870366 4.631860 2.673098 3.401402 40 H 3.784803 4.021776 2.686796 4.590341 2.147983 41 H 4.898742 7.145434 6.290865 9.777233 6.921166 42 H 7.639511 10.055253 9.630343 13.929818 10.620060 43 H 6.512135 8.776802 8.660638 13.612244 9.865506 44 H 3.387822 5.162744 5.011199 9.858754 6.123147 45 H 2.570519 3.959412 3.548548 8.105354 4.479504 46 H 2.769161 4.790722 4.198638 8.599402 5.103191 47 H 2.684006 4.461784 4.390732 9.448007 5.587177 48 H 3.436652 5.697488 5.407258 10.259508 6.537890 21 22 23 24 25 21 C 0.000000 22 C 1.383574 0.000000 23 C 2.405741 1.398155 0.000000 24 C 2.784004 2.421616 1.397366 0.000000 25 C 2.409977 2.784324 2.405994 1.384485 0.000000 26 C 8.032462 9.071553 9.027004 7.926475 6.719778 27 C 8.703226 9.610413 9.367628 8.153571 7.070925 28 C 10.083351 10.991885 10.726684 9.491744 8.432116 29 C 10.839769 11.847134 11.708192 10.528766 9.388783 30 C 10.317012 11.423131 11.446210 10.361826 9.134366 31 C 8.963448 10.092285 10.174773 9.141612 7.883583 32 H 7.934112 8.372419 8.095599 7.337614 6.842102 33 H 9.089973 10.047727 10.107284 9.215787 8.167416 34 H 5.106653 5.997200 5.840818 4.728217 3.540809 35 H 6.796818 8.065265 8.394067 7.543326 6.171165 36 H 2.929660 4.246548 5.260315 5.270773 4.274734 37 H 1.083914 2.131872 3.383528 3.867708 3.396755 38 H 2.144958 1.083650 2.154884 3.403134 3.867950 39 H 3.867761 3.403274 2.154099 1.083765 2.145931 40 H 3.390660 3.867150 3.388301 2.140650 1.082846 41 H 8.264739 9.057797 8.683389 7.416299 6.434365 42 H 11.916493 12.913146 12.745861 11.546027 10.427457 43 H 11.041100 12.199229 12.305914 11.268306 10.008449 44 H 7.076775 8.228786 8.539898 7.771869 6.543599 45 H 5.410104 6.502847 6.797555 6.085607 4.904659 46 H 6.456185 7.446231 7.327132 6.174161 4.942212 47 H 6.781390 7.940608 8.097058 7.135658 5.821349 48 H 7.837616 8.943090 8.946406 7.839726 6.556277 26 27 28 29 30 26 C 0.000000 27 C 1.392517 0.000000 28 C 2.402327 1.383645 0.000000 29 C 2.822964 2.427193 1.382862 0.000000 30 C 2.441711 2.784359 2.377363 1.389131 0.000000 31 C 1.392752 2.374800 2.713604 2.389515 1.382138 32 H 5.627457 5.617371 6.433597 7.190637 7.199218 33 H 3.157901 3.680856 4.084039 4.072241 3.594968 34 H 3.200205 3.616869 4.999286 5.880337 5.635959 35 H 2.761967 4.036000 4.987975 5.045872 4.094657 36 H 7.310027 8.319304 9.601375 10.030493 9.216903 37 H 8.331814 9.143053 10.508879 11.151331 10.504404 38 H 10.046775 10.631457 12.014648 12.839771 12.369204 39 H 8.150654 8.193851 9.479582 10.609197 10.583608 40 H 5.906327 6.140646 7.479853 8.486400 8.324586 41 H 2.145674 1.081247 2.143957 3.400209 3.865480 42 H 3.905794 3.401534 2.144010 1.083085 2.163148 43 H 3.407208 3.867090 3.375452 2.163537 1.083340 44 H 2.739650 3.988615 4.920634 4.974859 4.038420 45 H 3.460912 4.489012 5.708228 6.128780 5.422374 46 H 3.318914 3.646475 4.725970 5.433423 5.218676 47 H 4.008322 4.722841 5.633203 5.958508 5.408375 48 H 2.672725 3.193595 3.926812 4.237920 3.853550 31 32 33 34 35 31 C 0.000000 32 H 6.464865 0.000000 33 H 3.099082 4.161562 0.000000 34 H 4.434516 5.023631 4.976295 0.000000 35 H 2.828591 7.126333 4.777295 3.484045 0.000000 36 H 7.862364 8.800108 8.579422 5.232799 5.211872 37 H 9.128977 8.395020 9.264231 5.634278 6.805873 38 H 11.022948 9.124945 10.882907 7.019372 8.931296 39 H 9.439133 7.383936 9.491478 5.014079 8.082326 40 H 7.132368 6.481432 7.588585 2.758489 5.633519 41 H 3.363443 5.285677 4.245656 3.182057 4.519382 42 H 3.383859 7.968844 4.836759 6.933090 6.052086 43 H 2.132413 7.983376 4.092590 6.554000 4.563718 44 H 2.797881 5.158694 2.680362 3.644026 2.560051 45 H 4.097800 4.601685 3.785648 2.558224 3.028547 46 H 4.243714 7.416190 6.252337 2.654743 3.060069 47 H 4.432207 8.597183 6.836191 3.882786 2.515142 48 H 3.072987 7.890161 5.744533 3.756235 2.473942 36 37 38 39 40 36 H 0.000000 37 H 2.318019 0.000000 38 H 4.709158 2.456231 0.000000 39 H 6.282093 4.951437 4.297707 0.000000 40 H 4.743734 4.292074 4.950785 2.470348 0.000000 41 H 8.221448 8.815882 10.101280 7.353932 5.457899 42 H 11.091668 12.233571 13.910963 11.585491 9.504823 43 H 9.724607 11.144632 13.113357 11.542950 9.241161 44 H 6.058932 7.087151 9.032569 8.286755 6.108034 45 H 4.868415 5.513442 7.318718 6.655260 4.598388 46 H 5.797991 6.885988 8.470200 6.401754 4.063576 47 H 5.348267 6.961383 8.868690 7.555827 5.164450 48 H 6.690240 8.110561 9.930213 8.107912 5.721643 41 42 43 44 45 41 H 0.000000 42 H 4.282661 0.000000 43 H 4.948317 2.524386 0.000000 44 H 4.479896 5.973940 4.511409 0.000000 45 H 4.572239 7.186495 6.067993 1.770476 0.000000 46 H 3.486563 6.387192 6.052912 4.762476 4.411139 47 H 4.890402 6.871736 5.987853 4.908916 4.829060 48 H 3.555410 5.132952 4.549019 4.417739 4.745423 46 47 48 46 H 0.000000 47 H 1.773257 0.000000 48 H 1.772392 1.768240 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300265 0.0724300 0.0654667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4386396211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.007072 0.000677 0.000771 Rot= 1.000000 0.000016 -0.000052 0.000178 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 3.66D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3515 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2807 2688. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77823938 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 -0.000047914 -0.000030042 0.000028429 2 9 -0.000008017 -0.000044968 -0.000039891 3 9 0.000045326 -0.000016917 -0.000014302 4 8 0.000034369 -0.000089273 0.000171952 5 7 0.000259810 0.000076932 0.000041897 6 7 -0.000017065 -0.000132886 0.000067298 7 7 0.000053140 0.000121025 -0.000115531 8 7 0.000150274 0.000001052 -0.000060504 9 7 0.000254691 -0.000191955 -0.000168671 10 6 -0.000205753 -0.000038848 -0.000024676 11 6 0.000056590 0.000056011 -0.000008402 12 6 -0.000096373 0.000046122 0.000072506 13 6 0.000010489 0.000027037 -0.000009449 14 6 -0.000145935 -0.000034576 -0.000048937 15 6 0.000039983 -0.000005052 -0.000019524 16 6 -0.000008354 0.000080508 0.000045012 17 6 -0.000003550 0.000054324 -0.000007840 18 6 -0.000039205 0.000007638 -0.000073329 19 6 -0.000495178 0.000358733 0.000400323 20 6 -0.000032815 0.000001237 -0.000017627 21 6 -0.000020985 0.000020658 0.000082242 22 6 -0.000037489 -0.000013901 0.000166044 23 6 0.000227622 -0.000148629 -0.000315571 24 6 0.000028677 -0.000012017 -0.000064781 25 6 0.000093751 -0.000021394 -0.000054619 26 6 -0.000028563 0.000061239 0.000018824 27 6 -0.000026931 0.000008701 -0.000025076 28 6 0.000010225 -0.000008691 0.000006417 29 6 -0.000066961 0.000023862 0.000049596 30 6 -0.000009781 0.000024950 -0.000033141 31 6 -0.000005943 -0.000073526 -0.000022218 32 1 -0.000016672 -0.000012392 -0.000004962 33 1 0.000011290 0.000001332 0.000041367 34 1 0.000018779 -0.000014856 -0.000042369 35 1 -0.000005934 -0.000047762 0.000018969 36 1 -0.000011310 0.000004896 0.000002398 37 1 0.000024057 -0.000022320 0.000009108 38 1 -0.000027942 0.000007513 -0.000006677 39 1 -0.000005888 -0.000001672 -0.000030639 40 1 0.000001108 -0.000004691 0.000012428 41 1 0.000006658 -0.000011593 -0.000014511 42 1 -0.000003185 0.000005447 -0.000012406 43 1 0.000016227 -0.000000497 -0.000005765 44 1 0.000049320 -0.000051955 0.000063914 45 1 -0.000019398 0.000012591 -0.000043773 46 1 -0.000014684 -0.000019312 -0.000003847 47 1 0.000019230 0.000031642 -0.000005121 48 1 -0.000009792 0.000016275 -0.000004566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495178 RMS 0.000093484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699268 RMS 0.000064056 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= 1.99D-06 DEPred=-3.44D-06 R=-5.79D-01 Trust test=-5.79D-01 RLast= 2.18D-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 --- 0.01744 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 0.07645 0.08006 0.09556 0.12733 Eigenvalues --- 0.15546 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 0.16333 0.17927 Eigenvalues --- 0.18557 0.19165 0.20783 0.21867 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 0.25276 0.25759 Eigenvalues --- 0.26459 0.27848 0.28977 0.29585 0.30251 Eigenvalues --- 0.30716 0.32312 0.33062 0.34562 0.34651 Eigenvalues --- 0.34713 0.34752 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 --- 0.37934 0.40253 0.40489 0.42164 0.42795 Eigenvalues --- 0.43211 0.43439 0.43842 0.46079 0.46921 Eigenvalues --- 0.47047 0.47100 0.47236 0.47345 0.47526 Eigenvalues --- 0.48216 0.48562 0.48973 0.50537 0.52244 Eigenvalues --- 0.52558 0.53404 0.54143 0.55857 0.60130 Eigenvalues --- 0.64172 0.65099 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.60355514D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50093 0.72820 0.01086 -0.13697 -0.04400 RFO-DIIS coefs: -0.01324 -0.01940 -0.02639 Iteration 1 RMS(Cart)= 0.00287140 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27785 0.00003 -0.00024 0.00023 -0.00002 3.27784 R2 3.24742 -0.00004 0.00007 -0.00013 -0.00007 3.24735 R3 2.56434 -0.00003 -0.00000 -0.00004 -0.00004 2.56429 R4 2.54407 0.00005 0.00010 -0.00001 0.00009 2.54416 R5 2.65906 0.00013 0.00016 -0.00002 0.00014 2.65920 R6 1.84684 -0.00003 0.00015 -0.00013 0.00002 1.84687 R7 2.55598 -0.00010 -0.00010 0.00004 -0.00006 2.55592 R8 2.53889 0.00008 -0.00002 0.00003 0.00002 2.53891 R9 2.73818 0.00015 -0.00007 0.00028 0.00022 2.73840 R10 2.48983 -0.00002 0.00001 -0.00002 -0.00001 2.48983 R11 2.56679 0.00007 -0.00007 0.00013 0.00005 2.56684 R12 2.49351 -0.00006 -0.00009 0.00012 0.00002 2.49353 R13 2.45778 0.00002 -0.00002 0.00007 0.00005 2.45783 R14 2.61097 -0.00001 -0.00011 0.00012 0.00001 2.61097 R15 2.18706 0.00014 -0.00005 0.00011 0.00005 2.18711 R16 2.04294 -0.00002 -0.00004 0.00003 -0.00001 2.04292 R17 2.04167 -0.00003 0.00003 -0.00007 -0.00004 2.04163 R18 2.93205 0.00011 -0.00029 0.00047 0.00017 2.93222 R19 2.05932 -0.00008 0.00010 -0.00019 -0.00010 2.05922 R20 2.05854 -0.00004 0.00013 -0.00020 -0.00007 2.05848 R21 2.95359 0.00002 -0.00055 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 2.06323 -0.00003 0.00015 -0.00023 -0.00008 2.06315 R26 2.06225 -0.00000 0.00002 -0.00002 0.00000 2.06225 R27 2.06336 -0.00003 0.00009 -0.00014 -0.00005 2.06331 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 2.03956 0.00001 -0.00004 0.00005 0.00001 2.03957 R31 2.78454 0.00003 0.00000 0.00002 0.00002 2.78456 R32 2.71003 -0.00009 0.00017 -0.00028 -0.00011 2.70992 R33 2.64377 0.00010 -0.00016 0.00027 0.00011 2.64387 R34 2.64225 0.00010 -0.00025 0.00037 0.00012 2.64237 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 2.64213 0.00008 -0.00023 0.00034 0.00011 2.64224 R38 2.04780 -0.00000 -0.00002 0.00002 -0.00000 2.04780 R39 2.64064 0.00008 -0.00011 0.00019 0.00008 2.64072 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 2.63148 0.00003 -0.00005 0.00007 0.00002 2.63150 R44 2.63192 0.00001 -0.00002 0.00005 0.00003 2.63195 R45 2.61471 0.00000 -0.00007 0.00007 0.00000 2.61471 R46 2.04326 0.00001 -0.00000 0.00001 0.00001 2.04327 R47 2.61323 0.00004 -0.00008 0.00010 0.00002 2.61325 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 2.04720 A1 1.56256 -0.00005 -0.00021 0.00019 -0.00002 1.56253 A2 1.86252 0.00005 0.00053 -0.00054 -0.00001 1.86251 A3 1.90951 0.00008 0.00025 -0.00015 0.00011 1.90962 A4 2.11332 -0.00012 0.00004 -0.00011 -0.00008 2.11324 A5 2.26002 0.00004 -0.00028 0.00026 -0.00002 2.26000 A6 1.79186 -0.00012 -0.00049 0.00031 -0.00018 1.79168 A7 1.78832 -0.00013 -0.00035 0.00017 -0.00018 1.78814 A8 1.96066 -0.00010 0.00000 -0.00014 -0.00014 1.96052 A9 2.00597 0.00016 0.00053 -0.00031 0.00022 2.00619 A10 2.12486 -0.00009 -0.00026 0.00012 -0.00014 2.12471 A11 2.15233 -0.00007 -0.00027 0.00019 -0.00007 2.15226 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 1.89736 0.00001 -0.00035 0.00051 0.00016 1.89753 A17 1.85695 -0.00001 -0.00019 0.00012 -0.00007 1.85688 A18 1.92671 0.00004 0.00007 0.00017 0.00024 1.92696 A19 1.91608 -0.00004 -0.00016 -0.00008 -0.00024 1.91584 A20 1.89682 -0.00002 0.00030 -0.00048 -0.00018 1.89664 A21 1.91528 -0.00008 -0.00029 0.00007 -0.00023 1.91505 A22 1.92483 -0.00000 0.00005 -0.00021 -0.00016 1.92467 A23 1.86965 0.00006 0.00030 -0.00021 0.00009 1.86974 A24 1.91171 0.00004 -0.00037 0.00048 0.00011 1.91182 A25 1.91399 0.00009 0.00041 -0.00012 0.00028 1.91427 A26 1.92802 -0.00010 -0.00008 -0.00002 -0.00009 1.92792 A27 1.94787 -0.00000 0.00038 -0.00047 -0.00009 1.94778 A28 1.93345 -0.00016 -0.00060 0.00027 -0.00033 1.93312 A29 1.88188 0.00007 -0.00010 0.00038 0.00028 1.88215 A30 1.90749 0.00012 -0.00042 0.00062 0.00020 1.90769 A31 1.90159 -0.00005 0.00036 -0.00042 -0.00006 1.90153 A32 1.89029 0.00001 0.00040 -0.00040 0.00000 1.89030 A33 1.92343 0.00004 0.00004 0.00008 0.00013 1.92356 A34 1.92607 -0.00002 0.00006 -0.00016 -0.00010 1.92597 A35 1.93380 -0.00002 -0.00001 -0.00001 -0.00003 1.93378 A36 1.89595 -0.00001 -0.00008 0.00005 -0.00002 1.89593 A37 1.89544 0.00000 -0.00006 0.00012 0.00006 1.89550 A38 1.88819 0.00001 0.00004 -0.00008 -0.00004 1.88815 A39 1.98316 0.00008 0.00022 -0.00013 0.00009 1.98325 A40 2.14183 0.00005 0.00021 -0.00005 0.00016 2.14198 A41 2.15781 -0.00013 -0.00045 0.00022 -0.00023 2.15759 A42 1.92816 0.00002 0.00022 -0.00023 -0.00001 1.92815 A43 2.10952 -0.00002 -0.00017 0.00013 -0.00004 2.10947 A44 2.24530 -0.00000 -0.00007 0.00013 0.00006 2.24536 A45 1.99015 0.00004 -0.00022 0.00030 0.00008 1.99022 A46 2.08642 -0.00001 0.00010 -0.00014 -0.00004 2.08638 A47 2.20655 -0.00003 0.00013 -0.00017 -0.00004 2.20650 A48 2.11242 -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 2.09789 0.00002 -0.00015 0.00024 0.00009 2.09797 A53 2.07756 -0.00002 0.00004 -0.00009 -0.00005 2.07751 A54 2.08963 -0.00005 0.00010 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0.00145 D25 3.13401 -0.00002 -0.00003 -0.00028 -0.00031 3.13370 D26 -0.00734 -0.00000 -0.00067 0.00135 0.00068 -0.00666 D27 -3.11969 -0.00001 -0.00006 -0.00005 -0.00011 -3.11981 D28 0.01329 -0.00001 -0.00038 0.00034 -0.00004 0.01325 D29 -3.14048 -0.00000 0.00023 -0.00046 -0.00023 -3.14071 D30 0.92700 -0.00000 -0.00116 -0.00020 -0.00135 0.92565 D31 3.04243 -0.00003 -0.00151 -0.00011 -0.00163 3.04080 D32 -1.12221 -0.00007 -0.00159 0.00009 -0.00149 -1.12371 D33 3.05263 0.00005 -0.00133 0.00041 -0.00092 3.05171 D34 -1.11513 0.00002 -0.00168 0.00049 -0.00120 -1.11632 D35 1.00342 -0.00002 -0.00176 0.00069 -0.00106 1.00235 D36 -1.13980 0.00003 -0.00102 -0.00013 -0.00115 -1.14095 D37 0.97562 -0.00001 -0.00137 -0.00005 -0.00142 0.97420 D38 3.09417 -0.00005 -0.00145 0.00016 -0.00129 3.09288 D39 -1.05505 -0.00005 -0.00035 -0.00029 -0.00065 -1.05570 D40 1.07472 -0.00001 -0.00105 0.00036 -0.00068 1.07404 D41 3.14033 -0.00004 -0.00096 0.00026 -0.00070 3.13963 D42 3.11849 0.00003 0.00022 -0.00055 -0.00033 3.11816 D43 -1.03492 0.00007 -0.00047 0.00011 -0.00037 -1.03529 D44 1.03069 0.00004 -0.00039 0.00000 -0.00039 1.03030 D45 1.00843 -0.00005 0.00000 -0.00070 -0.00070 1.00773 D46 3.13820 -0.00000 -0.00069 -0.00004 -0.00073 3.13747 D47 -1.07937 -0.00003 -0.00061 -0.00015 -0.00075 -1.08013 D48 -0.00769 -0.00004 -0.00198 -0.00030 -0.00229 -0.00998 D49 -3.13297 -0.00007 -0.00175 -0.00128 -0.00303 -3.13599 D50 2.06985 -0.00006 -0.00194 -0.00041 -0.00235 2.06750 D51 -1.05542 -0.00009 -0.00170 -0.00139 -0.00309 -1.05851 D52 -2.10462 -0.00001 -0.00218 0.00009 -0.00209 -2.10671 D53 1.05329 -0.00005 -0.00195 -0.00088 -0.00283 1.05046 D54 1.00276 -0.00005 -0.00082 0.00111 0.00030 1.00306 D55 3.09671 -0.00005 -0.00084 0.00113 0.00029 3.09700 D56 -1.09553 -0.00007 -0.00077 0.00092 0.00016 -1.09537 D57 -1.14190 0.00006 -0.00002 0.00066 0.00064 -1.14126 D58 0.95205 0.00007 -0.00005 0.00068 0.00063 0.95268 D59 3.04300 0.00005 0.00003 0.00047 0.00050 3.04349 D60 3.07888 0.00001 -0.00048 0.00102 0.00055 3.07942 D61 -1.11036 0.00001 -0.00050 0.00104 0.00054 -1.10982 D62 0.98059 -0.00001 -0.00042 0.00083 0.00041 0.98099 D63 2.38878 0.00001 0.00092 -0.00105 -0.00013 2.38865 D64 -0.78465 0.00002 0.00026 0.00047 0.00073 -0.78392 D65 -1.74118 -0.00001 0.00072 -0.00104 -0.00033 -1.74151 D66 1.36858 -0.00000 0.00005 0.00048 0.00053 1.36911 D67 0.32828 0.00001 0.00115 -0.00142 -0.00028 0.32801 D68 -2.84515 0.00001 0.00048 0.00010 0.00058 -2.84456 D69 -0.01298 0.00002 0.00124 -0.00184 -0.00061 -0.01359 D70 -3.14141 0.00001 0.00058 -0.00099 -0.00040 3.14137 D71 3.10678 0.00000 0.00043 -0.00054 -0.00011 3.10667 D72 -0.02164 -0.00000 -0.00022 0.00032 0.00009 -0.02155 D73 2.84240 0.00000 -0.00045 0.00082 0.00037 2.84277 D74 -0.30091 0.00000 -0.00039 0.00078 0.00039 -0.30051 D75 -0.31301 0.00001 0.00023 -0.00008 0.00015 -0.31286 D76 2.82687 0.00001 0.00030 -0.00012 0.00018 2.82705 D77 3.12958 -0.00000 0.00009 -0.00007 0.00002 3.12960 D78 -0.02984 0.00000 -0.00004 0.00019 0.00015 -0.02969 D79 -0.01031 -0.00000 0.00003 -0.00003 -0.00001 -0.01032 D80 3.11345 0.00000 -0.00010 0.00022 0.00012 3.11357 D81 -3.13277 -0.00000 -0.00006 0.00002 -0.00004 -3.13281 D82 0.00099 -0.00000 0.00002 -0.00010 -0.00007 0.00092 D83 0.00714 0.00000 0.00000 -0.00001 -0.00001 0.00713 D84 3.14090 -0.00000 0.00008 -0.00013 -0.00005 3.14085 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 -3.11744 -0.00000 0.00012 -0.00020 -0.00008 -3.11752 D88 0.01509 -0.00000 0.00002 -0.00009 -0.00007 0.01502 D89 3.13866 -0.00001 -0.00016 0.00008 -0.00008 3.13858 D90 0.00052 -0.00001 -0.00002 -0.00004 -0.00007 0.00046 D91 0.00611 -0.00001 -0.00007 -0.00002 -0.00009 0.00601 D92 -3.13203 -0.00000 0.00007 -0.00015 -0.00008 -3.13211 D93 3.14141 0.00001 0.00019 -0.00012 0.00006 3.14147 D94 0.00318 0.00001 0.00006 0.00002 0.00009 0.00327 D95 -0.00364 0.00000 0.00005 0.00000 0.00005 -0.00359 D96 3.14131 0.00000 -0.00007 0.00015 0.00007 3.14139 D97 -0.00025 -0.00000 -0.00004 0.00003 -0.00001 -0.00026 D98 -3.13397 -0.00000 -0.00012 0.00015 0.00002 -3.13395 D99 3.13797 -0.00000 0.00009 -0.00012 -0.00003 3.13793 D100 0.00424 0.00000 0.00000 -0.00000 0.00000 0.00425 D101 -3.12639 -0.00001 0.00011 -0.00033 -0.00022 -3.12662 D102 0.01506 -0.00001 -0.00004 -0.00018 -0.00022 0.01484 D103 -0.00028 0.00003 -0.00011 0.00059 0.00048 0.00020 D104 3.14117 0.00002 -0.00027 0.00075 0.00048 -3.14153 D105 -0.01213 -0.00002 -0.00057 0.00080 0.00023 -0.01191 D106 3.12644 0.00001 0.00009 0.00011 0.00020 3.12664 D107 -3.13797 -0.00005 -0.00034 -0.00014 -0.00049 -3.13846 D108 0.00060 -0.00003 0.00032 -0.00083 -0.00051 0.00009 D109 3.14105 -0.00001 0.00003 -0.00020 -0.00017 3.14087 D110 -0.00013 -0.00001 -0.00015 -0.00001 -0.00016 -0.00029 D111 -0.00040 -0.00000 0.00018 -0.00036 -0.00018 -0.00058 D112 -3.14158 -0.00000 0.00000 -0.00017 -0.00017 3.14144 D113 -3.14094 -0.00001 0.00004 -0.00018 -0.00015 -3.14109 D114 0.00052 0.00000 -0.00004 0.00007 0.00003 0.00056 D115 0.00024 -0.00001 0.00022 -0.00037 -0.00016 0.00008 D116 -3.14149 0.00000 0.00014 -0.00012 0.00002 -3.14146 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 0.00018 3.13828 D122 -0.00051 0.00001 -0.00025 0.00045 0.00020 -0.00031 D123 -0.00392 0.00003 0.00035 -0.00021 0.00013 -0.00379 D124 3.14065 0.00000 -0.00030 0.00046 0.00016 3.14080 Item Value Threshold Converged? Maximum Force 0.000699 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.017342 0.000006 NO RMS Displacement 0.002872 0.000004 NO Predicted change in Energy=-4.240282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979144 7.923578 6.672810 2 9 0 -1.989865 10.819911 2.821454 3 9 0 2.366914 9.375760 -0.054823 4 8 0 1.083727 8.418836 4.469806 5 7 0 1.126403 11.196492 5.090356 6 7 0 2.141666 10.918333 5.939604 7 7 0 2.706091 12.618075 4.567412 8 7 0 -0.492575 7.382666 6.490086 9 7 0 3.771786 4.258890 11.989730 10 6 0 3.060875 11.794052 5.587278 11 6 0 1.484184 12.209120 4.283103 12 6 0 -0.102068 10.428317 5.115982 13 6 0 -0.055773 9.191848 4.179677 14 6 0 -1.351901 8.340159 4.373990 15 6 0 -1.370598 7.119190 3.443571 16 6 0 -1.478998 7.879381 5.803157 17 6 0 -2.194908 7.224753 8.032810 18 6 0 -0.874925 7.011943 7.764990 19 6 0 2.986726 4.725452 11.278740 20 6 0 0.121089 6.430045 8.681848 21 6 0 -0.114634 6.371168 10.059667 22 6 0 0.818462 5.810769 10.913780 23 6 0 2.014799 5.303925 10.397173 24 6 0 2.265510 5.364467 9.023773 25 6 0 1.323192 5.924013 8.177788 26 6 0 0.069132 9.649680 2.729901 27 6 0 1.178207 9.294913 1.966208 28 6 0 1.282755 9.734285 0.658347 29 6 0 0.320268 10.525052 0.057810 30 6 0 -0.791512 10.886145 0.808265 31 6 0 -0.893471 10.446283 2.114575 32 1 0 4.018382 11.845442 6.086527 33 1 0 0.831665 12.613256 3.522761 34 1 0 0.911892 7.974065 5.322920 35 1 0 -2.208142 8.976324 4.141362 36 1 0 -2.745414 6.996828 8.932737 37 1 0 -1.028242 6.781030 10.474596 38 1 0 0.628989 5.771228 11.980004 39 1 0 3.193347 4.971364 8.624836 40 1 0 1.512232 5.965565 7.112388 41 1 0 1.953109 8.677455 2.399078 42 1 0 0.440748 10.847523 -0.969121 43 1 0 -1.579882 11.503225 0.394386 44 1 0 -0.929265 11.082262 4.841157 45 1 0 -0.240920 10.104872 6.146844 46 1 0 -0.488212 6.500534 3.615587 47 1 0 -2.261334 6.515151 3.627635 48 1 0 -1.379729 7.429382 2.397397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919386 0.000000 3 F 8.714942 5.416646 0.000000 4 O 4.648164 4.234287 4.799431 0.000000 5 N 5.483761 3.873094 5.597035 2.846450 0.000000 6 N 5.977361 5.177074 6.193821 3.086589 1.352536 7 N 7.667652 5.322947 5.656209 4.502799 2.188557 8 N 2.551274 5.245512 7.415183 2.764038 4.373283 9 N 9.342089 12.660999 13.161584 9.004447 10.135567 10 C 7.255396 5.840266 6.177622 4.068162 2.084752 11 C 6.633089 4.016881 5.255924 3.815951 1.343533 12 C 4.120073 2.996995 5.825888 2.421088 1.449100 13 C 4.046025 2.869855 4.882030 1.407190 2.499094 14 C 2.847110 2.994417 5.875069 2.438781 3.848871 15 C 3.696275 3.803401 5.594627 2.960734 5.056808 16 C 1.734557 4.218797 7.165620 2.938774 4.277782 17 C 1.718424 6.334464 9.531362 4.987012 5.955154 18 C 2.540014 6.338948 8.789006 4.083369 5.354384 19 C 8.187442 11.551388 12.266180 7.976470 9.145012 20 C 3.984761 7.620450 9.489488 4.756391 6.052147 21 C 4.699595 8.700548 10.839214 6.072526 7.036901 22 C 6.072199 9.922901 11.636886 6.956809 7.938080 23 C 6.758175 10.190925 11.222657 6.760418 7.979592 24 C 6.291460 9.291870 9.925807 5.609313 7.126138 25 C 4.977280 7.977248 8.987758 4.475558 6.113100 26 C 5.274272 2.370082 3.620707 2.360434 3.013668 27 C 6.427770 3.618528 2.346087 2.654136 3.657730 28 C 7.590534 4.070338 1.346310 4.036983 4.669603 29 C 7.836582 3.614054 2.349961 4.948204 5.140740 30 C 6.924986 2.343793 3.605805 4.796979 4.702235 31 C 5.611736 1.356965 4.059854 3.683336 3.673959 32 H 8.043016 6.914581 6.822232 4.792455 3.126824 33 H 6.814554 3.415984 5.063346 4.307388 2.133412 34 H 4.118848 4.772458 5.744733 0.977319 3.237921 35 H 2.847973 2.277853 6.220824 3.354857 4.116907 36 H 2.453725 7.248076 10.609969 6.049974 6.884187 37 H 4.423235 8.706771 11.363466 6.572695 7.288953 38 H 6.768866 10.780846 12.682669 7.976195 8.783402 39 H 7.115168 9.733983 9.768222 5.796536 7.450974 40 H 4.919299 7.364881 7.983033 3.631170 5.621394 41 H 6.569645 4.507278 2.584665 2.260668 3.777825 42 H 8.868158 4.503010 2.590780 5.991149 6.108123 43 H 7.361414 2.554538 4.506117 5.763446 5.428647 44 H 4.187391 2.296279 6.143904 3.359149 2.073866 45 H 3.540134 3.824697 6.767058 2.722107 2.043862 46 H 4.192423 4.641403 5.467227 2.623082 5.180149 47 H 3.431037 4.388004 6.569951 3.939885 5.960811 48 H 4.591461 3.470991 4.882530 3.367864 5.265343 6 7 8 9 10 6 N 0.000000 7 N 2.256237 0.000000 8 N 4.443332 6.429436 0.000000 9 N 9.143823 11.229536 7.628160 0.000000 10 C 1.317559 1.358312 5.736061 9.913398 0.000000 11 C 2.200548 1.319520 5.663304 11.306254 2.087848 12 C 2.439838 3.603016 3.364023 10.015837 3.477292 13 C 3.302549 4.417834 2.966804 9.999061 4.297243 14 C 4.615532 5.899599 2.476510 10.045319 5.733588 15 C 5.744534 6.936869 3.181446 10.376043 6.788797 16 C 4.728959 6.441836 1.300626 8.885515 5.998474 17 C 6.068767 8.069492 2.302797 7.749516 7.381218 18 C 5.262294 7.380846 1.381668 6.857088 6.565175 19 C 8.220235 10.364081 6.488261 1.157370 9.075425 20 C 5.634480 7.867816 2.467365 5.383640 6.855018 21 C 6.537777 8.783234 3.729327 4.826087 7.713223 22 C 7.251242 9.496260 4.874295 3.505440 8.318637 23 C 7.169909 9.378741 5.086592 2.591397 8.145619 24 C 6.353964 8.524558 4.254378 3.505434 7.333599 25 C 5.533769 7.730309 2.876285 4.826919 6.647379 26 C 4.025800 4.375085 4.426495 11.336432 4.659770 27 C 4.399047 4.488218 5.187839 11.513435 4.785633 28 C 5.480088 5.061908 6.533842 12.828697 5.630160 29 C 6.169900 5.514473 7.204824 13.912170 6.300500 30 C 5.910601 5.418855 6.681827 13.775680 6.205170 31 C 4.905684 4.867231 5.356451 12.552575 5.432586 32 H 2.098375 2.150994 6.358299 9.615841 1.081069 33 H 3.229550 2.145878 6.157735 12.252726 3.146855 34 H 3.249824 5.035550 1.919520 8.150330 4.390935 35 H 5.091748 6.131358 3.316538 10.936663 6.147585 36 H 6.944105 8.965120 3.345250 7.701649 8.241265 37 H 6.908816 9.105556 4.065123 5.630016 8.107844 38 H 8.078819 10.302435 5.830423 3.487754 9.113475 39 H 6.609307 8.670195 4.894645 3.487797 7.469496 40 H 5.128501 7.222056 2.532723 5.639751 6.220572 41 H 4.194330 4.560388 4.939048 10.715032 4.594011 42 H 7.115379 6.238576 8.277445 14.914346 7.123717 43 H 6.703840 6.084949 7.437661 14.682396 6.970461 44 H 3.265590 3.955941 4.073902 10.943509 4.121233 45 H 2.526141 4.182783 2.755277 9.187852 3.750773 46 H 5.642186 6.966624 3.006813 9.659132 6.671201 47 H 6.642260 7.924908 3.474870 10.555278 7.748090 48 H 6.092637 6.951649 4.187998 11.340325 6.996045 11 12 13 14 15 11 C 0.000000 12 C 2.526092 0.000000 13 C 3.389114 1.551665 0.000000 14 C 4.797968 2.544216 1.563035 0.000000 15 C 5.895929 3.918731 2.562524 1.535186 0.000000 16 C 5.462385 2.977452 2.526623 1.506980 2.481388 17 C 7.241543 4.811517 4.826179 3.916856 4.663877 18 C 6.685775 4.391602 4.275215 3.672948 4.351075 19 C 10.353833 8.946670 8.922006 8.919942 9.279339 20 C 7.389499 5.362031 5.284731 4.937193 5.489954 21 C 8.366995 6.395361 6.521809 6.142857 6.775671 22 C 9.238397 7.468842 7.585785 7.340106 7.893541 23 C 9.238242 7.657121 7.619742 7.538708 7.944097 24 C 8.362637 6.820472 6.595640 6.600068 6.887597 25 C 7.395746 5.629812 5.344641 5.240493 5.576537 26 C 3.311425 2.515743 1.525471 2.537165 2.997587 27 C 3.735535 3.583962 2.536291 3.620831 3.662346 28 C 4.393658 4.719102 3.806003 4.763507 4.651502 29 C 4.695092 5.076695 4.348405 5.118526 5.091394 30 C 4.359306 4.386498 3.844265 4.417066 4.633587 31 C 3.669244 3.104043 2.557341 3.122639 3.614337 32 H 3.131574 4.464113 5.222679 6.637750 7.639619 33 H 1.080382 2.860798 3.595152 4.873593 5.919544 34 H 4.398230 2.663511 1.930382 2.481784 3.077746 35 H 4.909616 2.737465 2.163472 1.091774 2.153449 36 H 8.165573 5.773215 5.885904 4.952635 5.660039 37 H 8.608776 6.547919 6.810561 6.305001 7.047473 38 H 10.070755 8.326928 8.544861 8.268905 8.870515 39 H 8.611445 7.276685 6.937485 7.076563 7.231061 40 H 6.854752 5.148569 4.633394 4.619609 4.806431 41 H 4.030148 3.830252 2.733265 3.864859 3.816567 42 H 5.525265 6.123631 5.431198 6.168411 6.054196 43 H 5.000891 5.062888 4.689755 5.088635 5.344258 44 H 2.721391 1.089692 2.184996 2.813538 4.225395 45 H 3.298087 1.089299 2.176611 2.737060 4.183080 46 H 6.076502 4.222294 2.783590 2.169183 1.091296 47 H 6.846884 4.710677 3.511973 2.171352 1.091858 48 H 5.882497 4.244612 2.834725 2.176513 1.091229 16 17 18 19 20 16 C 0.000000 17 C 2.431547 0.000000 18 C 2.228484 1.363588 0.000000 19 C 7.737698 6.605445 5.699722 0.000000 20 C 3.598293 2.533112 1.473526 4.226271 0.000000 21 C 4.717423 3.027259 2.500836 3.716579 1.399078 22 C 5.972935 4.402243 3.771639 2.452035 2.418958 23 C 6.320172 5.196290 4.265703 1.434027 2.792244 24 C 5.542427 4.933356 3.763117 2.452218 2.418866 25 C 4.161082 3.753661 2.487109 3.717499 1.398283 26 C 3.869827 6.255157 5.762032 10.288004 6.767157 27 C 4.877155 7.243420 6.561492 10.529671 7.377316 28 C 6.126745 8.530803 7.910190 11.865272 8.754658 29 C 6.576165 8.989923 8.554007 12.909478 9.548968 30 C 5.870452 8.220059 7.963191 12.722424 9.093018 31 C 4.531828 6.862762 6.612278 11.478927 7.764572 32 H 6.784624 7.983969 7.079859 8.872297 7.158988 33 H 5.740116 7.650925 7.230744 11.270179 8.084132 34 H 2.440480 4.190129 3.175232 7.094379 3.780445 35 H 2.120495 4.267499 4.332083 9.797894 5.703058 36 H 3.489554 1.079293 2.205128 6.596992 2.932751 37 H 4.819948 2.742320 2.723746 4.581704 2.158263 38 H 6.858670 5.066308 4.644080 2.672890 3.401446 39 H 6.184597 5.870396 4.631861 2.673270 3.401436 40 H 3.784737 4.021893 2.686879 4.590262 2.148075 41 H 4.899391 7.145301 6.290049 9.774205 6.919562 42 H 7.639308 10.055143 9.629504 13.927378 10.618733 43 H 6.511315 8.776623 8.659930 13.611072 9.864709 44 H 3.389115 5.164193 5.011911 9.858322 6.123502 45 H 2.569779 3.958538 3.547755 8.105074 4.479023 46 H 2.769176 4.790529 4.198646 8.599421 5.103256 47 H 2.684413 4.462457 4.391656 9.449052 5.588225 48 H 3.436794 5.697742 5.407414 10.259406 6.538000 21 22 23 24 25 21 C 0.000000 22 C 1.383555 0.000000 23 C 2.405702 1.398211 0.000000 24 C 2.784172 2.421830 1.397408 0.000000 25 C 2.410137 2.784462 2.405930 1.384466 0.000000 26 C 8.031680 9.070536 9.025423 7.924642 6.718090 27 C 8.701943 9.608732 9.365311 8.151065 7.068785 28 C 10.082067 10.990153 10.724211 9.489018 8.429816 29 C 10.838867 11.845875 11.706154 10.526352 9.386664 30 C 10.316570 11.422473 11.444811 10.359965 9.132612 31 C 8.963127 10.091815 10.173658 9.140078 7.882073 32 H 7.926875 8.364159 8.086251 7.328234 6.833794 33 H 9.087920 10.044957 10.103646 9.212056 8.164364 34 H 5.104881 5.995523 5.839015 4.726373 3.538666 35 H 6.796760 8.065155 8.393743 7.543011 6.170872 36 H 2.929577 4.246467 5.260239 5.270887 4.274861 37 H 1.083896 2.131808 3.383479 3.867860 3.396917 38 H 2.144900 1.083650 2.155039 3.403375 3.868088 39 H 3.867936 3.403519 2.154240 1.083772 2.145896 40 H 3.390821 3.867281 3.388238 2.140593 1.082839 41 H 8.263120 9.055687 8.680670 7.413506 6.432086 42 H 11.915552 12.911812 12.743694 11.543465 10.425239 43 H 11.040952 12.198925 12.304828 11.266664 10.006838 44 H 7.077492 8.229214 8.539673 7.771361 6.543257 45 H 5.409869 6.502715 6.797254 6.085257 4.904158 46 H 6.456196 7.446261 7.327131 6.174311 4.942393 47 H 6.782337 7.941613 8.098088 7.136855 5.822557 48 H 7.837772 8.943195 8.946329 7.839674 6.556282 26 27 28 29 30 26 C 0.000000 27 C 1.392528 0.000000 28 C 2.402369 1.383646 0.000000 29 C 2.823016 2.427197 1.382873 0.000000 30 C 2.441769 2.784356 2.377359 1.389110 0.000000 31 C 1.392769 2.374766 2.713577 2.389487 1.382143 32 H 5.628932 5.616833 6.434731 7.194783 7.205232 33 H 3.161149 3.681623 4.086174 4.077746 3.603624 34 H 3.200262 3.617054 4.999415 5.880386 5.635947 35 H 2.762536 4.037345 4.989214 5.046465 4.094361 36 H 7.309888 8.319166 9.601320 10.030509 9.216917 37 H 8.331487 9.142248 10.508147 11.151036 10.504569 38 H 10.045906 10.629869 12.013040 12.838725 12.368830 39 H 8.148473 8.190921 9.476324 10.606222 10.581233 40 H 5.904357 6.138347 7.477336 8.483913 8.322338 41 H 2.145702 1.081251 2.143923 3.400194 3.865480 42 H 3.905853 3.401558 2.144044 1.083093 2.163113 43 H 3.407273 3.867082 3.375428 2.163487 1.083334 44 H 2.739797 3.987654 4.919956 4.975161 4.040006 45 H 3.461044 4.488616 5.708109 6.129259 5.423464 46 H 3.318462 3.647733 4.726387 5.432141 5.215997 47 H 4.007776 4.724178 5.633831 5.957149 5.405072 48 H 2.671980 3.195179 3.927556 4.236370 3.849747 31 32 33 34 35 31 C 0.000000 32 H 6.469957 0.000000 33 H 3.107226 4.161441 0.000000 34 H 4.434487 5.022045 4.976856 0.000000 35 H 2.827898 7.126366 4.780206 3.483563 0.000000 36 H 7.862301 8.795391 8.579487 5.230837 5.211942 37 H 9.129195 8.388792 9.262943 5.632692 6.805978 38 H 11.022736 9.116860 10.880229 7.017784 8.931196 39 H 9.437177 7.374052 9.487213 5.012374 8.081913 40 H 7.130384 6.473495 7.585538 2.756207 5.633192 41 H 3.363437 5.281928 4.243916 3.182411 4.521160 42 H 3.383831 7.973548 4.842276 6.933146 6.052688 43 H 2.132448 7.991129 4.102982 6.553957 4.562868 44 H 2.799999 5.158740 2.680109 3.644563 2.561291 45 H 4.098973 4.601617 3.785266 2.558938 3.027464 46 H 4.241015 7.415051 6.254283 2.654538 3.060087 47 H 4.428792 8.596103 6.838459 3.882239 2.514780 48 H 3.068897 7.889921 5.747108 3.755914 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.317882 0.000000 38 H 4.708983 2.456088 0.000000 39 H 6.282212 4.951597 4.298007 0.000000 40 H 4.743914 4.292253 4.950916 2.470239 0.000000 41 H 8.221273 8.814696 10.099187 7.350738 5.455640 42 H 11.091721 12.233272 13.909854 11.582316 9.502230 43 H 9.724686 11.145137 13.113407 11.540763 9.238961 44 H 6.060545 7.088444 9.033182 8.285845 6.107372 45 H 4.867610 5.513369 7.318673 6.654888 4.597791 46 H 5.797703 6.885951 8.470154 6.401938 4.063938 47 H 5.348875 6.962190 8.869581 7.557039 5.165787 48 H 6.690506 8.110798 9.930296 8.107765 5.721655 41 42 43 44 45 41 H 0.000000 42 H 4.282662 0.000000 43 H 4.948312 2.524290 0.000000 44 H 4.478272 5.974225 4.513788 0.000000 45 H 4.571327 7.187013 6.069513 1.770291 0.000000 46 H 3.489832 6.385829 6.049363 4.763274 4.411311 47 H 4.893510 6.870287 5.983239 4.909740 4.828517 48 H 3.558862 5.131400 4.544041 4.417964 4.744837 46 47 48 46 H 0.000000 47 H 1.773223 0.000000 48 H 1.772441 1.768199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298763 0.0724787 0.0654891 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5165486750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.001011 0.000169 -0.000553 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2413 2235. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824330 A.U. after 8 cycles NFock= 8 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 -0.000048197 -0.000098172 -0.000027896 2 9 0.000021031 -0.000003103 0.000004354 3 9 0.000015907 -0.000007377 -0.000003031 4 8 0.000011365 -0.000044411 0.000052003 5 7 0.000112402 0.000034070 -0.000008201 6 7 -0.000012623 -0.000054936 0.000036481 7 7 0.000010900 0.000061180 -0.000062990 8 7 0.000032995 -0.000061825 -0.000011302 9 7 0.000019460 -0.000055212 0.000067163 10 6 -0.000099083 -0.000039969 -0.000001161 11 6 0.000040121 0.000043768 -0.000005688 12 6 -0.000032128 0.000008430 0.000033872 13 6 0.000043693 -0.000000031 -0.000019861 14 6 -0.000102678 -0.000024437 -0.000015884 15 6 0.000030010 -0.000004527 -0.000005773 16 6 0.000017589 0.000143010 0.000031836 17 6 0.000024398 0.000105094 0.000018464 18 6 -0.000023806 -0.000043168 -0.000042661 19 6 -0.000013804 0.000089042 -0.000121226 20 6 -0.000021085 -0.000003982 0.000000620 21 6 -0.000022406 0.000014388 0.000029989 22 6 -0.000012230 -0.000005399 0.000046371 23 6 -0.000025040 -0.000025314 0.000028362 24 6 0.000054452 -0.000025742 -0.000019764 25 6 0.000037714 -0.000006894 -0.000011010 26 6 -0.000039241 0.000039061 0.000013419 27 6 -0.000008354 0.000023776 -0.000012836 28 6 0.000025577 -0.000005289 0.000000629 29 6 -0.000046996 0.000006025 0.000026918 30 6 -0.000001600 0.000012888 -0.000021527 31 6 0.000017379 -0.000023345 0.000010832 32 1 -0.000007569 -0.000006803 -0.000003581 33 1 -0.000006362 -0.000007512 0.000017861 34 1 0.000026510 -0.000002318 -0.000007814 35 1 -0.000001695 -0.000040439 0.000016578 36 1 0.000000306 0.000010725 0.000002395 37 1 0.000010554 -0.000009336 -0.000002262 38 1 -0.000010990 0.000002826 -0.000007552 39 1 -0.000005461 -0.000000906 -0.000009219 40 1 -0.000002470 -0.000004442 0.000009871 41 1 0.000003833 -0.000010074 -0.000007970 42 1 0.000001347 0.000003480 -0.000007822 43 1 0.000009378 0.000000144 -0.000000856 44 1 0.000010534 -0.000014769 0.000009449 45 1 -0.000019632 0.000017356 -0.000017112 46 1 -0.000010520 -0.000009409 -0.000005596 47 1 0.000004130 0.000014572 -0.000002967 48 1 -0.000007611 0.000009307 0.000006097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143010 RMS 0.000035152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076880 RMS 0.000020967 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.92D-06 DEPred=-4.24D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.7020D-01 3.7742D-02 Trust test= 9.23D-01 RLast= 1.26D-02 DXMaxT set to 1.01D-01 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00304 0.00348 0.00735 0.00924 Eigenvalues --- 0.01069 0.01115 0.01297 0.01566 0.01580 Eigenvalues --- 0.01730 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 0.03591 0.04417 0.04572 0.05103 Eigenvalues --- 0.05378 0.05551 0.05613 0.05755 0.05879 Eigenvalues --- 0.06895 0.08031 0.08544 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 0.17555 Eigenvalues --- 0.18674 0.19279 0.20761 0.21973 0.22039 Eigenvalues --- 0.22341 0.22910 0.22969 0.23436 0.23651 Eigenvalues --- 0.23829 0.24229 0.24610 0.24932 0.24994 Eigenvalues --- 0.25000 0.25011 0.25185 0.25548 0.25884 Eigenvalues --- 0.26193 0.27737 0.28979 0.29574 0.30136 Eigenvalues --- 0.30714 0.32832 0.33601 0.34560 0.34678 Eigenvalues --- 0.34692 0.34717 0.34963 0.35030 0.35408 Eigenvalues --- 0.35481 0.35533 0.35551 0.35579 0.35618 Eigenvalues --- 0.35657 0.35838 0.35925 0.36100 0.36351 Eigenvalues --- 0.38436 0.39997 0.40377 0.42186 0.42794 Eigenvalues --- 0.43283 0.43485 0.44368 0.46081 0.46443 Eigenvalues --- 0.46979 0.47084 0.47210 0.47327 0.47505 Eigenvalues --- 0.48242 0.48525 0.48586 0.50553 0.52356 Eigenvalues --- 0.52544 0.53320 0.54114 0.55972 0.60196 Eigenvalues --- 0.64561 0.65332 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.18412489D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79527 0.10699 0.33780 -0.07713 -0.09434 RFO-DIIS coefs: -0.02584 -0.00677 -0.01898 -0.01701 Iteration 1 RMS(Cart)= 0.00133496 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27784 0.00001 -0.00025 0.00021 -0.00004 3.27780 R2 3.24735 -0.00001 0.00007 -0.00010 -0.00003 3.24732 R3 2.56429 -0.00002 0.00004 -0.00004 -0.00000 2.56429 R4 2.54416 0.00002 0.00001 -0.00001 0.00000 2.54416 R5 2.65920 0.00007 -0.00004 0.00009 0.00005 2.65926 R6 1.84687 -0.00001 0.00012 -0.00013 -0.00002 1.84685 R7 2.55592 -0.00005 -0.00003 -0.00006 -0.00008 2.55584 R8 2.53891 0.00004 -0.00003 0.00009 0.00006 2.53897 R9 2.73840 0.00004 -0.00015 0.00024 0.00009 2.73849 R10 2.48983 -0.00002 0.00004 -0.00004 -0.00001 2.48982 R11 2.56684 0.00005 -0.00009 0.00015 0.00006 2.56690 R12 2.49353 -0.00004 -0.00003 -0.00001 -0.00004 2.49350 R13 2.45783 0.00004 0.00003 0.00005 0.00008 2.45790 R14 2.61097 -0.00000 -0.00007 0.00005 -0.00002 2.61096 R15 2.18711 0.00008 -0.00006 0.00010 0.00005 2.18716 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 2.93222 0.00003 -0.00025 0.00036 0.00011 2.93233 R19 2.05922 -0.00002 0.00009 -0.00015 -0.00006 2.05916 R20 2.05848 -0.00002 0.00011 -0.00015 -0.00004 2.05844 R21 2.95371 0.00007 -0.00029 0.00049 0.00021 2.95392 R22 2.88272 0.00001 -0.00011 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 2.06315 -0.00003 0.00011 -0.00019 -0.00008 2.06307 R26 2.06225 -0.00000 0.00001 -0.00002 -0.00000 2.06225 R27 2.06331 -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 2.03958 R31 2.78456 0.00003 -0.00002 0.00006 0.00004 2.78460 R32 2.70992 -0.00004 0.00013 -0.00024 -0.00010 2.70982 R33 2.64387 0.00003 -0.00012 0.00020 0.00009 2.64396 R34 2.64237 0.00005 -0.00017 0.00028 0.00012 2.64249 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 2.64224 0.00004 -0.00014 0.00025 0.00011 2.64234 R38 2.04780 -0.00001 -0.00000 0.00000 -0.00000 2.04780 R39 2.64072 0.00002 -0.00008 0.00014 0.00006 2.64077 R40 2.61626 -0.00000 0.00007 -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 2.63150 0.00002 -0.00005 0.00007 0.00002 2.63152 R44 2.63195 -0.00003 0.00000 -0.00002 -0.00002 2.63194 R45 2.61471 -0.00000 -0.00001 0.00004 0.00003 2.61474 R46 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04328 R47 2.61325 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 2.04720 -0.00001 0.00001 -0.00003 -0.00001 2.04719 A1 1.56253 -0.00002 -0.00002 0.00001 -0.00001 1.56253 A2 1.86251 0.00005 0.00016 -0.00001 0.00015 1.86266 A3 1.90962 0.00005 0.00003 0.00007 0.00010 1.90971 A4 2.11324 -0.00005 0.00032 -0.00032 0.00000 2.11324 A5 2.26000 0.00001 -0.00033 0.00025 -0.00008 2.25992 A6 1.79168 -0.00007 -0.00006 -0.00008 -0.00014 1.79155 A7 1.78814 -0.00006 -0.00000 -0.00012 -0.00012 1.78802 A8 1.96052 -0.00003 0.00008 -0.00019 -0.00011 1.96041 A9 2.00619 0.00008 0.00004 0.00012 0.00016 2.00635 A10 2.12471 -0.00004 -0.00002 -0.00010 -0.00012 2.12460 A11 2.15226 -0.00003 -0.00002 -0.00002 -0.00004 2.15222 A12 1.92915 0.00000 -0.00000 0.00001 0.00000 1.92915 A13 2.14594 -0.00002 0.00014 -0.00022 -0.00008 2.14587 A14 2.20806 0.00001 -0.00013 0.00020 0.00007 2.20813 A15 1.96758 -0.00001 0.00014 -0.00014 0.00000 1.96759 A16 1.89753 0.00000 -0.00038 0.00039 0.00001 1.89754 A17 1.85688 0.00001 0.00011 0.00008 0.00019 1.85707 A18 1.92696 0.00001 -0.00012 0.00013 0.00001 1.92697 A19 1.91584 0.00000 0.00004 -0.00009 -0.00005 1.91579 A20 1.89664 -0.00001 0.00022 -0.00039 -0.00017 1.89646 A21 1.91505 0.00001 -0.00004 0.00004 0.00000 1.91505 A22 1.92467 -0.00001 0.00018 -0.00028 -0.00010 1.92457 A23 1.86974 0.00002 0.00009 0.00009 0.00018 1.86992 A24 1.91182 0.00001 -0.00021 0.00025 0.00004 1.91186 A25 1.91427 -0.00003 0.00007 -0.00018 -0.00011 1.91416 A26 1.92792 0.00000 -0.00009 0.00007 -0.00001 1.92791 A27 1.94778 -0.00001 0.00019 -0.00029 -0.00010 1.94768 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 1.90769 0.00004 -0.00033 0.00052 0.00019 1.90789 A31 1.90153 -0.00002 0.00017 -0.00021 -0.00004 1.90149 A32 1.89030 -0.00001 0.00024 -0.00027 -0.00003 1.89027 A33 1.92356 0.00003 -0.00009 0.00020 0.00011 1.92367 A34 1.92597 -0.00001 0.00008 -0.00016 -0.00008 1.92590 A35 1.93378 -0.00002 0.00005 -0.00010 -0.00004 1.93373 A36 1.89593 -0.00000 -0.00004 0.00004 -0.00000 1.89593 A37 1.89550 0.00000 -0.00007 0.00011 0.00004 1.89554 A38 1.88815 0.00000 0.00006 -0.00009 -0.00003 1.88812 A39 1.98325 0.00002 0.00003 0.00004 0.00007 1.98332 A40 2.14198 -0.00001 0.00031 -0.00011 0.00020 2.14218 A41 2.15759 -0.00001 -0.00035 0.00008 -0.00027 2.15731 A42 1.92815 0.00002 0.00005 -0.00006 -0.00001 1.92815 A43 2.10947 -0.00001 -0.00007 0.00003 -0.00004 2.10943 A44 2.24536 -0.00001 0.00000 0.00003 0.00003 2.24539 A45 1.99022 0.00000 -0.00013 0.00020 0.00007 1.99030 A46 2.08638 0.00001 0.00005 -0.00007 -0.00002 2.08636 A47 2.20650 -0.00001 0.00008 -0.00013 -0.00005 2.20646 A48 2.11239 -0.00000 0.00002 -0.00004 -0.00002 2.11236 A49 2.09407 0.00000 0.00007 -0.00010 -0.00003 2.09404 A50 2.07673 0.00000 -0.00009 0.00014 0.00006 2.07678 A51 2.10757 -0.00000 0.00006 -0.00009 -0.00003 2.10754 A52 2.09797 0.00001 -0.00010 0.00016 0.00006 2.09803 A53 2.07751 -0.00000 0.00004 -0.00006 -0.00002 2.07748 A54 2.08953 -0.00001 0.00009 -0.00016 -0.00007 2.08946 A55 2.09933 -0.00001 0.00008 -0.00013 -0.00005 2.09927 A56 2.09429 0.00002 -0.00017 0.00029 0.00012 2.09441 A57 2.09324 -0.00000 0.00009 -0.00014 -0.00005 2.09319 A58 2.09447 -0.00003 0.00011 -0.00021 -0.00009 2.09438 A59 2.09547 0.00003 -0.00020 0.00035 0.00014 2.09562 A60 2.08973 -0.00003 0.00015 -0.00026 -0.00011 2.08962 A61 2.09400 0.00002 -0.00017 0.00029 0.00012 2.09412 A62 2.09945 0.00000 0.00002 -0.00004 -0.00001 2.09944 A63 2.10730 0.00001 -0.00001 0.00002 0.00001 2.10731 A64 2.08389 -0.00000 -0.00005 0.00007 0.00003 2.08392 A65 2.09197 -0.00001 0.00006 -0.00010 -0.00003 2.09194 A66 2.10593 0.00003 -0.00000 0.00007 0.00007 2.10601 A67 2.13524 -0.00002 -0.00009 0.00008 -0.00001 2.13523 A68 2.04191 -0.00001 0.00009 -0.00015 -0.00006 2.04185 A69 2.09170 0.00001 -0.00007 0.00012 0.00004 2.09174 A70 2.09061 0.00000 -0.00000 -0.00001 -0.00001 2.09060 A71 2.10087 -0.00001 0.00007 -0.00010 -0.00003 2.10084 A72 2.06802 -0.00000 -0.00002 0.00002 0.00000 2.06803 A73 2.07455 0.00002 -0.00006 0.00011 0.00005 2.07460 A74 2.14061 -0.00002 0.00007 -0.00013 -0.00005 2.14055 A75 2.06132 0.00001 -0.00005 0.00009 0.00004 2.06136 A76 2.09969 -0.00000 0.00004 -0.00007 -0.00003 2.09966 A77 2.12218 -0.00000 0.00001 -0.00003 -0.00001 2.12216 A78 2.07935 -0.00001 0.00003 -0.00007 -0.00004 2.07931 A79 2.12247 -0.00000 0.00002 -0.00003 -0.00001 2.12246 A80 2.08137 0.00001 -0.00005 0.00010 0.00005 2.08141 A81 2.07803 -0.00002 -0.00002 -0.00003 -0.00005 2.07798 A82 2.05367 0.00001 0.00009 -0.00011 -0.00002 2.05365 A83 2.15148 0.00002 -0.00007 0.00014 0.00007 2.15155 A84 3.14221 -0.00007 0.00030 -0.00109 -0.00079 3.14142 A85 3.14106 0.00005 0.00046 0.00155 0.00201 3.14306 D1 -0.00083 0.00006 0.00087 0.00060 0.00147 0.00064 D2 3.11261 0.00004 0.00034 0.00064 0.00097 3.11358 D3 0.00808 -0.00006 -0.00088 -0.00065 -0.00153 0.00655 D4 -3.11411 -0.00002 -0.00036 -0.00013 -0.00049 -3.11460 D5 1.27084 0.00001 0.00137 -0.00060 0.00077 1.27161 D6 -0.83655 -0.00000 0.00155 -0.00076 0.00079 -0.83577 D7 -2.93536 -0.00001 0.00149 -0.00074 0.00075 -2.93461 D8 0.00110 -0.00000 -0.00012 0.00002 -0.00009 0.00101 D9 3.11755 0.00000 0.00057 0.00002 0.00060 3.11815 D10 -0.00169 0.00000 0.00014 0.00002 0.00016 -0.00153 D11 -3.13433 0.00001 -0.00025 0.00036 0.00011 -3.13423 D12 -3.11538 -0.00000 -0.00064 0.00004 -0.00060 -3.11598 D13 0.03517 0.00000 -0.00104 0.00037 -0.00066 0.03451 D14 -1.56207 0.00001 0.00035 0.00080 0.00115 -1.56091 D15 2.57850 0.00000 0.00068 0.00045 0.00113 2.57963 D16 0.53872 0.00001 0.00055 0.00067 0.00122 0.53994 D17 1.54879 0.00001 0.00121 0.00080 0.00200 1.55079 D18 -0.59382 0.00001 0.00153 0.00044 0.00197 -0.59185 D19 -2.63361 0.00002 0.00141 0.00066 0.00207 -2.63154 D20 -0.00019 -0.00000 0.00006 -0.00007 -0.00001 -0.00020 D21 3.13423 0.00000 0.00007 0.00005 0.00012 3.13435 D22 -0.00078 0.00000 0.00002 0.00008 0.00010 -0.00068 D23 -3.13508 -0.00000 0.00001 -0.00004 -0.00002 -3.13510 D24 0.00145 -0.00000 -0.00010 -0.00006 -0.00016 0.00130 D25 3.13370 -0.00001 0.00032 -0.00041 -0.00010 3.13360 D26 -0.00666 -0.00004 -0.00061 -0.00037 -0.00098 -0.00764 D27 -3.11981 -0.00002 -0.00008 -0.00041 -0.00049 -3.12030 D28 0.01325 -0.00001 -0.00010 -0.00014 -0.00024 0.01301 D29 -3.14071 0.00000 0.00024 -0.00002 0.00022 -3.14049 D30 0.92565 0.00001 0.00080 -0.00033 0.00047 0.92612 D31 3.04080 0.00001 0.00087 -0.00049 0.00038 3.04118 D32 -1.12371 -0.00000 0.00067 -0.00036 0.00031 -1.12339 D33 3.05171 0.00001 0.00033 0.00017 0.00050 3.05221 D34 -1.11632 0.00001 0.00039 0.00001 0.00041 -1.11592 D35 1.00235 -0.00000 0.00020 0.00015 0.00034 1.00270 D36 -1.14095 -0.00000 0.00055 -0.00029 0.00027 -1.14068 D37 0.97420 -0.00000 0.00062 -0.00044 0.00017 0.97437 D38 3.09288 -0.00001 0.00042 -0.00031 0.00011 3.09298 D39 -1.05570 -0.00001 0.00060 -0.00008 0.00051 -1.05519 D40 1.07404 0.00001 0.00030 0.00018 0.00047 1.07451 D41 3.13963 -0.00001 0.00043 0.00001 0.00044 3.14007 D42 3.11816 -0.00002 0.00067 -0.00012 0.00055 3.11870 D43 -1.03529 0.00000 0.00037 0.00014 0.00051 -1.03478 D44 1.03030 -0.00001 0.00050 -0.00003 0.00047 1.03077 D45 1.00773 0.00001 0.00077 -0.00010 0.00067 1.00840 D46 3.13747 0.00003 0.00047 0.00016 0.00063 3.13810 D47 -1.08013 0.00001 0.00061 -0.00001 0.00059 -1.07953 D48 -0.00998 0.00000 0.00022 0.00030 0.00052 -0.00946 D49 -3.13599 0.00000 0.00053 -0.00016 0.00037 -3.13562 D50 2.06750 0.00000 0.00026 0.00031 0.00057 2.06807 D51 -1.05851 0.00001 0.00058 -0.00016 0.00042 -1.05809 D52 -2.10671 0.00000 -0.00001 0.00054 0.00053 -2.10618 D53 1.05046 0.00000 0.00030 0.00008 0.00038 1.05084 D54 1.00306 -0.00001 -0.00056 0.00068 0.00012 1.00318 D55 3.09700 -0.00001 -0.00061 0.00075 0.00014 3.09714 D56 -1.09537 -0.00002 -0.00045 0.00047 0.00003 -1.09535 D57 -1.14126 0.00001 -0.00044 0.00088 0.00044 -1.14082 D58 0.95268 0.00002 -0.00049 0.00095 0.00046 0.95314 D59 3.04349 0.00000 -0.00033 0.00067 0.00035 3.04384 D60 3.07942 0.00001 -0.00063 0.00103 0.00039 3.07982 D61 -1.10982 0.00001 -0.00069 0.00110 0.00041 -1.10941 D62 0.98099 0.00000 -0.00052 0.00082 0.00030 0.98129 D63 2.38865 0.00001 -0.00077 -0.00002 -0.00079 2.38785 D64 -0.78392 -0.00001 -0.00135 0.00002 -0.00133 -0.78525 D65 -1.74151 0.00001 -0.00076 -0.00023 -0.00099 -1.74250 D66 1.36911 -0.00002 -0.00134 -0.00019 -0.00153 1.36758 D67 0.32801 0.00001 -0.00061 -0.00034 -0.00095 0.32706 D68 -2.84456 -0.00002 -0.00119 -0.00029 -0.00149 -2.84605 D69 -0.01359 0.00005 0.00075 0.00059 0.00133 -0.01226 D70 3.14137 0.00004 0.00039 0.00045 0.00084 -3.14098 D71 3.10667 0.00001 0.00017 0.00002 0.00019 3.10686 D72 -0.02155 -0.00001 -0.00019 -0.00012 -0.00031 -0.02186 D73 2.84277 -0.00001 -0.00023 0.00031 0.00009 2.84286 D74 -0.30051 -0.00000 -0.00020 0.00032 0.00013 -0.30039 D75 -0.31286 0.00001 0.00015 0.00046 0.00061 -0.31225 D76 2.82705 0.00001 0.00018 0.00047 0.00065 2.82769 D77 3.12960 0.00000 0.00004 -0.00004 0.00000 3.12960 D78 -0.02969 0.00000 -0.00008 0.00017 0.00010 -0.02959 D79 -0.01032 -0.00000 0.00002 -0.00005 -0.00003 -0.01035 D80 3.11357 0.00000 -0.00010 0.00017 0.00006 3.11364 D81 -3.13281 -0.00000 -0.00003 0.00001 -0.00002 -3.13283 D82 0.00092 -0.00000 0.00003 -0.00009 -0.00006 0.00085 D83 0.00713 0.00000 -0.00000 0.00001 0.00001 0.00714 D84 3.14085 -0.00000 0.00006 -0.00009 -0.00003 3.14082 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 -3.11752 -0.00000 0.00010 -0.00014 -0.00004 -3.11756 D88 0.01502 -0.00000 0.00005 -0.00010 -0.00004 0.01498 D89 3.13858 -0.00000 -0.00003 -0.00006 -0.00009 3.13849 D90 0.00046 -0.00000 0.00001 -0.00008 -0.00006 0.00039 D91 0.00601 -0.00000 0.00001 -0.00009 -0.00008 0.00593 D92 -3.13211 -0.00000 0.00006 -0.00011 -0.00006 -3.13217 D93 3.14147 0.00000 0.00004 0.00002 0.00006 3.14154 D94 0.00327 0.00000 -0.00002 0.00010 0.00008 0.00335 D95 -0.00359 0.00000 -0.00000 0.00004 0.00004 -0.00355 D96 3.14139 0.00000 -0.00007 0.00012 0.00005 3.14144 D97 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D98 -3.13395 0.00000 -0.00006 0.00009 0.00003 -3.13392 D99 3.13793 -0.00000 0.00006 -0.00009 -0.00003 3.13790 D100 0.00425 0.00000 -0.00000 0.00001 0.00001 0.00426 D101 -3.12662 -0.00000 0.00004 -0.00016 -0.00011 -3.12673 D102 0.01484 0.00000 -0.00003 0.00006 0.00003 0.01486 D103 0.00020 -0.00000 -0.00026 0.00029 0.00003 0.00023 D104 -3.14153 0.00000 -0.00033 0.00050 0.00017 -3.14136 D105 -0.01191 0.00000 -0.00028 0.00062 0.00034 -0.01157 D106 3.12664 0.00000 0.00007 0.00001 0.00007 3.12672 D107 -3.13846 0.00001 0.00002 0.00018 0.00020 -3.13826 D108 0.00009 0.00000 0.00037 -0.00044 -0.00007 0.00002 D109 3.14087 0.00000 0.00008 -0.00006 0.00001 3.14089 D110 -0.00029 -0.00000 0.00001 -0.00002 -0.00001 -0.00030 D111 -0.00058 -0.00000 0.00015 -0.00028 -0.00013 -0.00071 D112 3.14144 -0.00001 0.00009 -0.00024 -0.00015 3.14129 D113 -3.14109 0.00000 0.00007 -0.00007 0.00000 -3.14108 D114 0.00056 -0.00000 -0.00000 -0.00003 -0.00003 0.00052 D115 0.00008 0.00000 0.00014 -0.00012 0.00002 0.00010 D116 -3.14146 0.00000 0.00006 -0.00008 -0.00001 -3.14148 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 -3.14146 D120 0.00066 -0.00000 0.00005 -0.00011 -0.00006 0.00060 D121 3.13828 -0.00000 0.00012 -0.00029 -0.00018 3.13811 D122 -0.00031 0.00000 -0.00023 0.00032 0.00009 -0.00022 D123 -0.00379 -0.00000 0.00011 -0.00025 -0.00014 -0.00393 D124 3.14080 0.00000 -0.00024 0.00036 0.00012 3.14092 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.007277 0.000006 NO RMS Displacement 0.001335 0.000004 NO Predicted change in Energy=-5.654009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978888 7.924266 6.672835 2 9 0 -1.989126 10.820421 2.821902 3 9 0 2.366855 9.375503 -0.055177 4 8 0 1.083941 8.418402 4.469945 5 7 0 1.125971 11.196447 5.090346 6 7 0 2.141928 10.917770 5.938524 7 7 0 2.704152 12.620095 4.568407 8 7 0 -0.492626 7.381812 6.489567 9 7 0 3.770200 4.256836 11.989810 10 6 0 3.060154 11.794770 5.586837 11 6 0 1.482356 12.210657 4.284406 12 6 0 -0.102240 10.427768 5.116053 13 6 0 -0.055582 9.191350 4.179602 14 6 0 -1.351685 8.339344 4.373575 15 6 0 -1.369477 7.118092 3.443499 16 6 0 -1.478951 7.879196 5.802905 17 6 0 -2.194263 7.227162 8.033470 18 6 0 -0.874734 7.012404 7.764915 19 6 0 2.986511 4.725049 11.278355 20 6 0 0.121187 6.430231 8.681736 21 6 0 -0.114009 6.372510 10.059741 22 6 0 0.818969 5.811863 10.913796 23 6 0 2.014670 5.303678 10.396883 24 6 0 2.264904 5.363023 9.023314 25 6 0 1.322672 5.922813 8.177423 26 6 0 0.069422 9.649525 2.729879 27 6 0 1.178319 9.294625 1.965969 28 6 0 1.282865 9.734202 0.658162 29 6 0 0.320477 10.525333 0.057903 30 6 0 -0.791106 10.886592 0.808534 31 6 0 -0.893023 10.446457 2.114752 32 1 0 4.017967 11.846064 6.085493 33 1 0 0.828904 12.615409 3.525213 34 1 0 0.911773 7.972906 5.322605 35 1 0 -2.208135 8.974973 4.140453 36 1 0 -2.744481 7.000679 8.933941 37 1 0 -1.027083 6.783371 10.474817 38 1 0 0.629876 5.773189 11.980118 39 1 0 3.192204 4.968841 8.624172 40 1 0 1.511252 5.963452 7.111917 41 1 0 1.953053 8.676777 2.398592 42 1 0 0.440930 10.847978 -0.968986 43 1 0 -1.579309 11.504016 0.394866 44 1 0 -0.929712 11.081394 4.841420 45 1 0 -0.241050 10.104148 6.146844 46 1 0 -0.487090 6.499630 3.616183 47 1 0 -2.260197 6.513965 3.627206 48 1 0 -1.378105 7.428023 2.397238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919047 0.000000 3 F 8.714884 5.416636 0.000000 4 O 4.647954 4.234322 4.799858 0.000000 5 N 5.482819 3.871830 5.597503 2.846787 0.000000 6 N 5.976875 5.175753 6.193031 3.085920 1.352492 7 N 7.666575 5.321275 5.658505 4.504332 2.188572 8 N 2.551341 5.245504 7.415195 2.763866 4.373684 9 N 9.341866 12.661004 13.162517 9.004609 10.136703 10 C 7.254669 5.838617 6.177851 4.068505 2.084600 11 C 6.631775 4.015328 5.258557 3.817638 1.343567 12 C 4.119005 2.996272 5.826261 2.421164 1.449148 13 C 4.045668 2.869810 4.882158 1.407218 2.499187 14 C 2.847222 2.994956 5.874948 2.438814 3.849101 15 C 3.697124 3.804942 5.594356 2.960348 5.056910 16 C 1.734537 4.218703 7.165632 2.938698 4.277559 17 C 1.718406 6.333564 9.531284 4.986420 5.953247 18 C 2.539999 6.338473 8.788969 4.082899 5.353724 19 C 8.187294 11.550849 12.266199 7.975906 9.145056 20 C 3.984757 7.620029 9.489536 4.755933 6.051817 21 C 4.699640 8.699787 10.839014 6.071785 7.035823 22 C 6.072208 9.922187 11.636745 6.956110 7.937289 23 C 6.758080 10.190445 11.222716 6.759908 7.979590 24 C 6.291428 9.291796 9.926197 5.609205 7.127008 25 C 4.977250 7.977228 8.988164 4.475528 6.113915 26 C 5.274052 2.370039 3.620749 2.360666 3.013481 27 C 6.427662 3.618477 2.346101 2.654538 3.658059 28 C 7.590434 4.070328 1.346311 4.037399 4.669800 29 C 7.836369 3.614005 2.350013 4.948550 5.140495 30 C 6.924723 2.343775 3.605844 4.797259 4.701607 31 C 5.611453 1.356964 4.059845 3.683522 3.673280 32 H 8.042478 6.912897 6.821853 4.792429 3.126653 33 H 6.812755 3.414370 5.067689 4.309574 2.133388 34 H 4.118584 4.772533 5.745005 0.977311 3.238987 35 H 2.847982 2.278644 6.220472 3.355011 4.117463 36 H 2.453683 7.246931 10.609891 6.049299 6.881722 37 H 4.423375 8.705768 11.363042 6.571775 7.287208 38 H 6.768867 10.779918 12.682354 7.975339 8.782186 39 H 7.115098 9.734141 9.768878 5.796709 7.452538 40 H 4.919241 7.365257 7.983820 3.631719 5.623115 41 H 6.569586 4.507236 2.584653 2.261110 3.778670 42 H 8.867958 4.502973 2.590834 5.991518 6.107882 43 H 7.361136 2.554556 4.506143 5.763696 5.427769 44 H 4.185769 2.295413 6.144435 3.359214 2.073894 45 H 3.538970 3.824140 6.767359 2.722009 2.044028 46 H 4.193062 4.642868 5.467589 2.622734 5.180272 47 H 3.432393 4.389482 6.569471 3.939587 5.960918 48 H 4.592329 3.473046 4.881777 3.367289 5.265382 6 7 8 9 10 6 N 0.000000 7 N 2.256375 0.000000 8 N 4.443818 6.430385 0.000000 9 N 9.145348 11.231998 7.628226 0.000000 10 C 1.317556 1.358343 5.736843 9.915780 0.000000 11 C 2.200613 1.319501 5.664012 11.307996 2.087758 12 C 2.439846 3.603061 3.364044 10.016224 3.477221 13 C 3.302027 4.418551 2.966711 9.999270 4.297199 14 C 4.615483 5.900221 2.476343 10.045279 5.733786 15 C 5.743924 6.937716 3.180715 10.375090 6.788729 16 C 4.728857 6.441930 1.300667 8.885544 5.998490 17 C 6.067284 8.067518 2.302851 7.749212 7.379563 18 C 5.261924 7.380535 1.381659 6.856989 6.564937 19 C 8.220518 10.365080 6.488087 1.157394 9.076330 20 C 5.634413 7.868011 2.467362 5.383521 6.855233 21 C 6.537054 8.782317 3.729368 4.825798 7.712528 22 C 7.250782 9.495783 4.874302 3.505093 8.318328 23 C 7.170160 9.379578 5.086482 2.591366 8.146402 24 C 6.355019 8.526677 4.254334 3.505662 7.335474 25 C 5.534749 7.732210 2.876255 4.827025 6.649050 26 C 4.024815 4.375646 4.426475 11.336807 4.659266 27 C 4.398220 4.489945 5.187856 11.514103 4.785678 28 C 5.479147 5.063443 6.533865 12.829444 5.629967 29 C 6.168743 5.514942 7.204801 13.912766 6.299715 30 C 5.909353 5.418349 6.681819 13.776070 6.203964 31 C 4.904518 4.866703 5.356434 12.552842 5.431476 32 H 2.098298 2.150996 6.359109 9.618666 1.081062 33 H 3.229563 2.145887 6.158277 12.254239 3.146779 34 H 3.250363 5.037638 1.919253 8.150547 4.392266 35 H 5.092206 6.131934 3.316545 10.936805 6.148020 36 H 6.942126 8.962328 3.345307 7.701174 8.238945 37 H 6.907520 9.103578 4.065217 5.629610 8.106293 38 H 8.077987 10.301272 5.830423 3.487271 9.112614 39 H 6.611017 8.673472 4.894582 3.488345 7.472359 40 H 5.130290 7.225189 2.532704 5.639967 6.223282 41 H 4.193906 4.563114 4.939065 10.715847 4.594830 42 H 7.114209 6.239014 8.277431 14.915013 7.122890 43 H 6.702495 6.083759 7.437663 14.682698 6.968911 44 H 3.265789 3.955642 4.073615 10.943640 4.121114 45 H 2.526650 4.182782 2.755334 9.188115 3.750968 46 H 5.641362 6.967844 3.005764 9.657758 6.671202 47 H 6.641867 7.925619 3.474274 10.554311 7.748109 48 H 6.091771 6.952439 4.187286 11.339264 6.995725 11 12 13 14 15 11 C 0.000000 12 C 2.526118 0.000000 13 C 3.390052 1.551724 0.000000 14 C 4.798626 2.544387 1.563146 0.000000 15 C 5.896973 3.918837 2.562531 1.535191 0.000000 16 C 5.462301 2.976965 2.526428 1.506956 2.481544 17 C 7.239353 4.809549 4.825380 3.916851 4.664762 18 C 6.685182 4.390664 4.274727 3.672798 4.350928 19 C 10.354329 8.946248 8.921573 8.919589 9.278268 20 C 7.389359 5.361373 5.284339 4.937035 5.489477 21 C 8.365814 6.394162 6.521143 6.142700 6.775452 22 C 9.237611 7.467866 7.585192 7.339918 7.893089 23 C 9.238620 7.656682 7.619352 7.538426 7.943180 24 C 8.364193 6.820682 6.595627 6.599870 6.886460 25 C 7.397166 5.630007 5.344670 5.240331 5.575517 26 C 3.312451 2.515743 1.525533 2.537294 2.997972 27 C 3.737757 3.584254 2.536405 3.620780 3.662193 28 C 4.395710 4.719358 3.806136 4.763484 4.651564 29 C 4.696126 5.076720 4.348486 5.118564 5.091905 30 C 4.359296 4.386317 3.844339 4.417266 4.634560 31 C 3.669091 3.103788 2.557383 3.122912 3.615328 32 H 3.131480 4.464021 5.222425 6.637840 7.639267 33 H 1.080369 2.860694 3.596487 4.874364 5.921152 34 H 4.400222 2.664064 1.930502 2.481568 3.076662 35 H 4.910203 2.738102 2.163754 1.091731 2.153392 36 H 8.162610 5.770845 5.884977 4.952660 5.661217 37 H 8.606620 6.546244 6.809692 6.304884 7.047602 38 H 10.069345 8.325652 8.544105 8.268690 8.870177 39 H 8.614003 7.277372 6.937716 7.076354 7.229632 40 H 6.857348 5.149461 4.633872 4.619501 4.805110 41 H 4.033133 3.830770 2.733386 3.864675 3.815827 42 H 5.526264 6.123669 5.431290 6.168442 6.054722 43 H 5.000165 5.062574 4.689818 5.088918 5.345514 44 H 2.720951 1.089661 2.185033 2.813500 4.225557 45 H 3.297906 1.089278 2.176611 2.737248 4.183055 46 H 6.077917 4.222321 2.783703 2.169266 1.091294 47 H 6.847694 4.710765 3.511960 2.171282 1.091833 48 H 5.883641 4.244792 2.834645 2.176490 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.431510 0.000000 18 C 2.228428 1.363598 0.000000 19 C 7.737542 6.605321 5.699602 0.000000 20 C 3.598279 2.533112 1.473548 4.226128 0.000000 21 C 4.717396 3.027154 2.500878 3.716500 1.399124 22 C 5.972898 4.402149 3.771654 2.452000 2.418961 23 C 6.320073 5.196213 4.265637 1.433973 2.792155 24 C 5.542438 4.933455 3.763157 2.452130 2.418912 25 C 4.161113 3.753782 2.487159 3.717362 1.398345 26 C 3.869757 6.254614 5.761722 10.287678 6.766915 27 C 4.877151 7.243154 6.561352 10.529536 7.377249 28 C 6.126749 8.530582 7.910080 11.865181 8.754625 29 C 6.576095 8.989523 8.553785 12.909282 9.548825 30 C 5.870375 8.219488 7.962887 12.722113 9.092785 31 C 4.531735 6.862093 6.611914 11.478542 7.764276 32 H 6.784689 7.982523 7.079778 8.873476 7.159373 33 H 5.739842 7.648341 7.229877 11.270504 8.083750 34 H 2.440294 4.189557 3.174752 7.093946 3.780031 35 H 2.120420 4.267390 4.332016 9.797747 5.703043 36 H 3.489519 1.079297 2.205156 6.596897 2.932759 37 H 4.819935 2.742158 2.723827 4.581627 2.158326 38 H 6.858599 5.066145 4.644076 2.672975 3.401440 39 H 6.184610 5.870517 4.631895 2.673281 3.401487 40 H 3.784825 4.022072 2.686938 4.590125 2.148138 41 H 4.899402 7.145171 6.289988 9.774169 6.919581 42 H 7.639249 10.054789 9.629312 13.927226 10.618624 43 H 6.511242 8.775986 8.659598 13.610711 9.864441 44 H 3.388242 5.161722 5.010641 9.857690 6.122559 45 H 2.569262 3.956191 3.546632 8.104584 4.478233 46 H 2.769250 4.791260 4.198236 8.597903 5.102416 47 H 2.684747 4.464097 4.391877 9.448188 5.588047 48 H 3.436902 5.698559 5.407225 10.258177 6.537460 21 22 23 24 25 21 C 0.000000 22 C 1.383540 0.000000 23 C 2.405689 1.398267 0.000000 24 C 2.784326 2.422005 1.397438 0.000000 25 C 2.410269 2.784557 2.405867 1.384449 0.000000 26 C 8.031150 9.070059 9.025151 7.924744 6.718241 27 C 8.701610 9.608453 9.365226 8.151336 7.069096 28 C 10.081762 10.989903 10.724168 9.489329 8.430158 29 C 10.838426 11.845492 11.706002 10.526577 9.386916 30 C 10.316018 11.421976 11.444551 10.360097 9.132781 31 C 8.962520 10.091262 10.173326 9.140134 7.882173 32 H 7.926391 8.364071 8.087280 7.330337 6.835620 33 H 9.086415 10.043878 10.103826 9.213485 8.165642 34 H 5.104308 5.995009 5.838618 4.726278 3.538603 35 H 6.796775 8.065159 8.393653 7.542983 6.170851 36 H 2.929404 4.246327 5.260184 5.271039 4.275026 37 H 1.083882 2.131769 3.383464 3.868001 3.397046 38 H 2.144854 1.083649 2.155163 3.403564 3.868183 39 H 3.868098 3.403719 2.154346 1.083779 2.145879 40 H 3.390939 3.867366 3.388176 2.140548 1.082829 41 H 8.262905 9.055527 8.680683 7.413849 6.432464 42 H 11.915142 12.911463 12.743584 11.543729 10.425523 43 H 11.040348 12.198370 12.304521 11.266760 10.006974 44 H 7.076004 8.227976 8.539002 7.771330 6.543172 45 H 5.408515 6.501630 6.796737 6.085406 4.904289 46 H 6.455602 7.445399 7.325777 6.172715 4.940938 47 H 6.782598 7.941574 8.097396 7.135768 5.821588 48 H 7.837474 8.942643 8.945283 7.838407 6.555181 26 27 28 29 30 26 C 0.000000 27 C 1.392538 0.000000 28 C 2.402420 1.383661 0.000000 29 C 2.823034 2.427189 1.382892 0.000000 30 C 2.441804 2.784358 2.377388 1.389090 0.000000 31 C 1.392761 2.374723 2.713568 2.389441 1.382139 32 H 5.628138 5.616398 6.434024 7.193581 7.203754 33 H 3.163200 3.685232 4.089916 4.080337 3.604661 34 H 3.200443 3.617318 4.999690 5.880612 5.636151 35 H 2.762609 4.037155 4.988974 5.046257 4.094379 36 H 7.309229 8.318845 9.601051 10.030015 9.216194 37 H 8.330740 9.141700 10.507615 11.150349 10.503767 38 H 10.045249 10.629416 12.012606 12.838139 12.368119 39 H 8.148820 8.191447 9.476896 10.606714 10.581622 40 H 5.904936 6.139083 7.478079 8.484563 8.322908 41 H 2.145706 1.081255 2.143920 3.400189 3.865485 42 H 3.905881 3.401560 2.144053 1.083103 2.163096 43 H 3.407306 3.867077 3.375442 2.163458 1.083327 44 H 2.739914 3.988052 4.920373 4.975360 4.039967 45 H 3.461030 4.488836 5.708310 6.129266 5.423313 46 H 3.319199 3.648122 4.727059 5.433213 5.217351 47 H 4.007999 4.723893 5.633687 5.957422 5.405830 48 H 2.672276 3.194605 3.927290 4.236862 3.851006 31 32 33 34 35 31 C 0.000000 32 H 6.468656 0.000000 33 H 3.107859 4.161376 0.000000 34 H 4.434644 5.023126 4.978987 0.000000 35 H 2.828118 7.126758 4.780679 3.483597 0.000000 36 H 7.861465 8.793300 8.576049 5.230217 5.211816 37 H 9.128355 8.387464 9.260364 5.632002 6.806039 38 H 11.021983 9.116226 10.878465 7.017172 8.931185 39 H 9.437474 7.377193 9.489708 5.012496 8.081861 40 H 7.130886 6.476287 7.588054 2.756613 5.633178 41 H 3.363404 5.282187 4.248036 3.182695 4.520894 42 H 3.383798 7.972268 4.844807 6.933387 6.052443 43 H 2.132469 7.989351 4.102896 6.554147 4.562993 44 H 2.799860 5.158679 2.679242 3.644901 2.561782 45 H 4.098781 4.601876 3.784730 2.559407 3.028210 46 H 4.242231 7.414674 6.256426 2.653156 3.060095 47 H 4.429580 8.595918 6.839632 3.881273 2.514497 48 H 3.070187 7.889227 5.749103 3.754759 2.474026 36 37 38 39 40 36 H 0.000000 37 H 2.317537 0.000000 38 H 4.708738 2.455995 0.000000 39 H 6.282400 4.951745 4.298241 0.000000 40 H 4.744141 4.292378 4.951001 2.470175 0.000000 41 H 8.221127 8.814284 10.098875 7.351336 5.456441 42 H 11.091282 12.232609 13.909295 11.582852 9.502904 43 H 9.723861 11.144274 13.112626 11.541115 9.239491 44 H 6.057586 7.086440 9.031631 8.286296 6.107928 45 H 4.864833 5.511512 7.317296 6.655507 4.598619 46 H 5.798743 6.885707 8.469401 6.400037 4.062144 47 H 5.350968 6.962968 8.869747 7.555511 5.164310 48 H 6.691643 8.110861 9.929857 8.106171 5.720275 41 42 43 44 45 41 H 0.000000 42 H 4.282664 0.000000 43 H 4.948311 2.524251 0.000000 44 H 4.478831 5.974443 4.513583 0.000000 45 H 4.571747 7.187031 6.069251 1.770139 0.000000 46 H 3.489526 6.386950 6.050926 4.763369 4.411047 47 H 4.892721 6.870571 5.984333 4.909777 4.828555 48 H 3.557527 5.131905 4.545734 4.418393 4.744901 46 47 48 46 H 0.000000 47 H 1.773199 0.000000 48 H 1.772469 1.768165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298900 0.0724717 0.0654960 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5178786569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000277 0.000369 -0.000485 Rot= 1.000000 -0.000014 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824366 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 -0.000008173 0.000031562 0.000008273 2 9 0.000001801 -0.000014747 -0.000000797 3 9 0.000009570 -0.000003851 -0.000003689 4 8 0.000001721 -0.000015195 -0.000017251 5 7 0.000005765 0.000031268 -0.000018331 6 7 0.000005346 -0.000000825 0.000007289 7 7 0.000002892 0.000026377 -0.000014629 8 7 -0.000020274 -0.000008145 0.000019289 9 7 0.000035337 0.000029146 0.000017603 10 6 -0.000018340 -0.000036408 0.000013209 11 6 0.000017195 -0.000001363 0.000000227 12 6 -0.000006974 -0.000026268 0.000013984 13 6 0.000016816 0.000028493 -0.000017232 14 6 -0.000048951 -0.000033298 -0.000017542 15 6 0.000025306 0.000007521 -0.000002455 16 6 0.000021664 0.000000513 -0.000017933 17 6 0.000000785 -0.000016533 -0.000027218 18 6 0.000011858 0.000008333 0.000012392 19 6 -0.000055345 -0.000069497 -0.000023996 20 6 0.000002200 0.000001281 0.000005503 21 6 -0.000005414 -0.000003348 -0.000020594 22 6 0.000027447 -0.000009886 0.000011807 23 6 0.000007487 0.000035311 0.000006480 24 6 0.000017835 -0.000008803 0.000014838 25 6 -0.000019301 0.000006733 0.000001544 26 6 -0.000021828 0.000004145 0.000020470 27 6 -0.000005407 0.000009969 -0.000011111 28 6 0.000005879 -0.000001549 0.000020018 29 6 -0.000018085 -0.000001340 0.000004307 30 6 0.000004129 0.000004177 -0.000015821 31 6 0.000010739 -0.000003506 0.000035037 32 1 0.000000554 0.000000623 -0.000003033 33 1 -0.000009185 -0.000001099 0.000007082 34 1 0.000013930 0.000011060 0.000007459 35 1 -0.000003875 -0.000000135 0.000001442 36 1 0.000002400 -0.000000760 -0.000003946 37 1 0.000001988 -0.000003864 -0.000003885 38 1 0.000004290 -0.000000596 -0.000006862 39 1 -0.000007347 0.000002776 0.000004270 40 1 -0.000008157 0.000000892 0.000001229 41 1 0.000006990 -0.000005952 -0.000003287 42 1 0.000000763 0.000002088 -0.000002215 43 1 0.000004247 0.000000795 0.000000726 44 1 0.000010460 0.000002224 -0.000005895 45 1 0.000001496 0.000014380 0.000000952 46 1 -0.000010618 -0.000002704 -0.000005391 47 1 -0.000008847 0.000001087 -0.000000762 48 1 -0.000002771 0.000008916 0.000008444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069497 RMS 0.000015891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080173 RMS 0.000010542 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= -3.58D-07 DEPred=-5.65D-07 R= 6.33D-01 Trust test= 6.33D-01 RLast= 7.11D-03 DXMaxT set to 1.01D-01 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00302 0.00335 0.00739 0.00958 Eigenvalues --- 0.01047 0.01115 0.01292 0.01564 0.01611 Eigenvalues --- 0.01811 0.01816 0.01973 0.02116 0.02126 Eigenvalues --- 0.02153 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 0.05840 0.06026 Eigenvalues --- 0.06931 0.08032 0.08430 0.09602 0.12751 Eigenvalues --- 0.15637 0.15837 0.15974 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16020 0.16135 0.16353 0.17317 Eigenvalues --- 0.18670 0.19245 0.20868 0.21956 0.22032 Eigenvalues --- 0.22352 0.22890 0.23192 0.23499 0.23711 Eigenvalues --- 0.23787 0.24353 0.24661 0.24929 0.24993 Eigenvalues --- 0.24995 0.25017 0.25188 0.25354 0.25851 Eigenvalues --- 0.26435 0.27774 0.28977 0.29637 0.30559 Eigenvalues --- 0.30758 0.32791 0.33549 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 --- 0.38361 0.40292 0.40420 0.42177 0.42795 Eigenvalues --- 0.43330 0.43512 0.44334 0.46079 0.46586 Eigenvalues --- 0.47032 0.47088 0.47238 0.47322 0.47687 Eigenvalues --- 0.48209 0.48571 0.49361 0.50535 0.52358 Eigenvalues --- 0.52430 0.53302 0.54069 0.55956 0.60217 Eigenvalues --- 0.64531 0.65054 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=-3.96717386D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96794 0.30284 -0.07649 -0.09115 -0.07054 RFO-DIIS coefs: -0.06033 0.01471 0.00634 0.00360 0.00308 Iteration 1 RMS(Cart)= 0.00155389 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27780 0.00000 -0.00006 0.00004 -0.00002 3.27778 R2 3.24732 0.00000 0.00000 -0.00001 -0.00001 3.24731 R3 2.56429 -0.00001 0.00003 -0.00003 0.00001 2.56430 R4 2.54416 0.00001 -0.00005 0.00004 -0.00001 2.54415 R5 2.65926 0.00001 -0.00011 0.00012 0.00001 2.65926 R6 1.84685 -0.00000 -0.00001 -0.00000 -0.00002 1.84683 R7 2.55584 -0.00000 0.00003 -0.00007 -0.00004 2.55580 R8 2.53897 -0.00000 -0.00000 0.00004 0.00003 2.53901 R9 2.73849 0.00001 -0.00004 0.00006 0.00002 2.73852 R10 2.48982 -0.00002 0.00003 -0.00004 -0.00001 2.48980 R11 2.56690 0.00002 -0.00002 0.00007 0.00005 2.56694 R12 2.49350 -0.00000 0.00004 -0.00006 -0.00002 2.49347 R13 2.45790 0.00001 0.00004 0.00001 0.00005 2.45795 R14 2.61096 0.00000 -0.00000 -0.00001 -0.00001 2.61094 R15 2.18716 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 2.93233 0.00001 0.00001 0.00003 0.00004 2.93238 R19 2.05916 -0.00000 -0.00002 -0.00001 -0.00003 2.05913 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 2.90108 R24 2.84773 0.00000 0.00007 -0.00010 -0.00003 2.84771 R25 2.06307 0.00000 -0.00001 -0.00002 -0.00003 2.06305 R26 2.06225 -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 2.03958 -0.00000 0.00001 -0.00001 -0.00000 2.03957 R31 2.78460 0.00002 -0.00002 0.00006 0.00004 2.78464 R32 2.70982 -0.00000 -0.00002 -0.00002 -0.00004 2.70978 R33 2.64396 -0.00001 0.00003 -0.00001 0.00002 2.64398 R34 2.64249 -0.00002 0.00004 -0.00002 0.00002 2.64251 R35 2.61451 0.00002 -0.00005 0.00006 0.00001 2.61452 R36 2.04824 -0.00000 0.00000 -0.00002 -0.00002 2.04822 R37 2.64234 -0.00002 0.00005 -0.00004 0.00002 2.64236 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 2.63152 0.00000 -0.00000 0.00001 0.00001 2.63153 R44 2.63194 -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 2.61331 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 1.56253 -0.00000 0.00009 -0.00010 -0.00002 1.56251 A2 1.86266 0.00001 -0.00020 0.00035 0.00014 1.86280 A3 1.90971 0.00001 -0.00013 0.00017 0.00004 1.90975 A4 2.11324 -0.00002 0.00025 -0.00025 0.00000 2.11324 A5 2.25992 0.00001 -0.00010 0.00008 -0.00003 2.25989 A6 1.79155 -0.00001 0.00026 -0.00030 -0.00005 1.79150 A7 1.78802 -0.00001 0.00021 -0.00025 -0.00004 1.78797 A8 1.96041 0.00001 -0.00001 -0.00001 -0.00002 1.96039 A9 2.00635 0.00001 -0.00029 0.00034 0.00005 2.00640 A10 2.12460 -0.00000 0.00013 -0.00016 -0.00003 2.12456 A11 2.15222 -0.00001 0.00016 -0.00018 -0.00002 2.15220 A12 1.92915 0.00000 -0.00004 0.00004 -0.00000 1.92915 A13 2.14587 -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 0.00001 -0.00008 0.00009 0.00000 1.96759 A16 1.89754 -0.00001 -0.00004 -0.00006 -0.00010 1.89744 A17 1.85707 -0.00000 0.00020 -0.00007 0.00013 1.85720 A18 1.92697 -0.00000 -0.00007 0.00002 -0.00005 1.92692 A19 1.91579 0.00001 0.00005 0.00003 0.00008 1.91587 A20 1.89646 0.00000 -0.00005 -0.00001 -0.00006 1.89641 A21 1.91505 -0.00000 0.00004 0.00003 0.00007 1.91513 A22 1.92457 0.00002 -0.00003 0.00009 0.00005 1.92463 A23 1.86992 -0.00000 0.00002 0.00003 0.00005 1.86998 A24 1.91186 0.00001 0.00006 -0.00003 0.00003 1.91188 A25 1.91416 -0.00000 -0.00002 -0.00010 -0.00012 1.91404 A26 1.92791 -0.00002 -0.00007 -0.00002 -0.00009 1.92782 A27 1.94768 -0.00001 -0.00012 0.00008 -0.00004 1.94765 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 1.90149 -0.00000 -0.00004 -0.00000 -0.00004 1.90145 A32 1.89027 -0.00001 0.00007 -0.00011 -0.00004 1.89023 A33 1.92367 0.00002 -0.00008 0.00019 0.00011 1.92378 A34 1.92590 -0.00000 0.00001 -0.00005 -0.00004 1.92585 A35 1.93373 -0.00002 0.00005 -0.00013 -0.00008 1.93365 A36 1.89593 -0.00000 0.00001 -0.00000 0.00001 1.89593 A37 1.89554 0.00000 -0.00001 0.00004 0.00003 1.89557 A38 1.88812 0.00000 0.00003 -0.00005 -0.00002 1.88810 A39 1.98332 -0.00001 -0.00005 0.00007 0.00002 1.98333 A40 2.14218 -0.00003 0.00023 -0.00018 0.00005 2.14223 A41 2.15731 0.00004 -0.00017 0.00010 -0.00007 2.15724 A42 1.92815 0.00002 -0.00010 0.00013 0.00003 1.92817 A43 2.10943 -0.00001 0.00004 -0.00006 -0.00003 2.10940 A44 2.24539 -0.00001 0.00006 -0.00007 -0.00000 2.24539 A45 1.99030 -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 2.20645 A48 2.11236 0.00001 -0.00002 0.00005 0.00003 2.11239 A49 2.09404 -0.00000 -0.00003 0.00001 -0.00002 2.09402 A50 2.07678 -0.00001 0.00005 -0.00006 -0.00001 2.07678 A51 2.10754 0.00001 -0.00003 0.00003 0.00001 2.10754 A52 2.09803 -0.00001 0.00003 -0.00003 0.00000 2.09803 A53 2.07748 -0.00000 -0.00001 -0.00000 -0.00001 2.07748 A54 2.08946 0.00000 -0.00002 -0.00000 -0.00002 2.08944 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-1.10908 D62 0.98129 -0.00000 -0.00010 0.00033 0.00023 0.98152 D63 2.38785 -0.00001 -0.00131 0.00005 -0.00125 2.38660 D64 -0.78525 -0.00001 -0.00097 -0.00030 -0.00126 -0.78652 D65 -1.74250 -0.00000 -0.00138 0.00012 -0.00126 -1.74376 D66 1.36758 -0.00001 -0.00104 -0.00023 -0.00127 1.36631 D67 0.32706 -0.00001 -0.00138 0.00014 -0.00124 0.32582 D68 -2.84605 -0.00001 -0.00104 -0.00021 -0.00125 -2.84730 D69 -0.01226 -0.00001 -0.00021 0.00030 0.00009 -0.01217 D70 -3.14098 -0.00001 -0.00011 0.00021 0.00010 -3.14088 D71 3.10686 -0.00000 -0.00013 0.00009 -0.00004 3.10683 D72 -0.02186 0.00000 -0.00003 0.00000 -0.00002 -0.02188 D73 2.84286 0.00001 0.00019 0.00016 0.00035 2.84321 D74 -0.30039 0.00000 0.00019 0.00015 0.00033 -0.30005 D75 -0.31225 0.00000 0.00008 0.00026 0.00034 -0.31191 D76 2.82769 -0.00000 0.00008 0.00024 0.00032 2.82801 D77 3.12960 0.00000 -0.00002 0.00003 0.00001 3.12962 D78 -0.02959 0.00000 -0.00001 0.00005 0.00004 -0.02956 D79 -0.01035 0.00000 -0.00002 0.00005 0.00003 -0.01032 D80 3.11364 0.00000 -0.00001 0.00006 0.00006 3.11369 D81 -3.13283 -0.00000 0.00001 -0.00001 -0.00000 -3.13283 D82 0.00085 -0.00000 0.00001 -0.00003 -0.00002 0.00083 D83 0.00714 -0.00000 0.00001 -0.00002 -0.00002 0.00712 D84 3.14082 -0.00000 0.00001 -0.00004 -0.00003 3.14079 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 -3.11756 -0.00000 0.00000 -0.00007 -0.00007 -3.11763 D88 0.01498 -0.00000 0.00002 -0.00003 -0.00002 0.01496 D89 3.13849 0.00000 0.00004 0.00005 0.00009 3.13858 D90 0.00039 0.00000 0.00001 0.00004 0.00004 0.00044 D91 0.00593 0.00000 0.00002 0.00001 0.00004 0.00597 D92 -3.13217 0.00000 -0.00001 0.00000 -0.00001 -3.13217 D93 3.14154 -0.00000 -0.00005 -0.00003 -0.00008 3.14146 D94 0.00335 -0.00000 -0.00003 -0.00001 -0.00005 0.00330 D95 -0.00355 -0.00000 -0.00002 -0.00002 -0.00003 -0.00359 D96 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D97 -0.00028 0.00000 0.00001 0.00001 0.00002 -0.00026 D98 -3.13392 0.00000 0.00001 0.00002 0.00004 -3.13389 D99 3.13790 -0.00000 -0.00001 -0.00000 -0.00001 3.13789 D100 0.00426 0.00000 -0.00001 0.00001 0.00000 0.00426 D101 -3.12673 0.00000 -0.00016 0.00010 -0.00006 -3.12679 D102 0.01486 0.00000 -0.00020 0.00019 -0.00000 0.01486 D103 0.00023 0.00000 0.00011 -0.00010 0.00001 0.00024 D104 -3.14136 0.00000 0.00007 -0.00001 0.00006 -3.14130 D105 -0.01157 -0.00001 0.00006 -0.00010 -0.00003 -0.01160 D106 3.12672 0.00000 0.00014 -0.00004 0.00009 3.12681 D107 -3.13826 -0.00001 -0.00020 0.00011 -0.00010 -3.13836 D108 0.00002 0.00000 -0.00013 0.00016 0.00003 0.00005 D109 3.14089 -0.00000 -0.00005 0.00006 0.00001 3.14089 D110 -0.00030 -0.00000 0.00001 -0.00007 -0.00006 -0.00036 D111 -0.00071 -0.00000 -0.00001 -0.00004 -0.00005 -0.00076 D112 3.14129 -0.00000 0.00005 -0.00016 -0.00012 3.14117 D113 -3.14108 0.00000 -0.00005 0.00006 0.00001 -3.14107 D114 0.00052 -0.00000 0.00005 -0.00008 -0.00003 0.00049 D115 0.00010 0.00000 -0.00010 0.00019 0.00008 0.00018 D116 -3.14148 0.00000 -0.00001 0.00004 0.00004 -3.14144 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 -3.14146 0.00000 -0.00002 0.00001 -0.00000 -3.14146 D120 0.00060 0.00000 0.00002 -0.00000 0.00001 0.00061 D121 3.13811 0.00001 0.00011 0.00001 0.00012 3.13823 D122 -0.00022 -0.00000 0.00004 -0.00004 -0.00000 -0.00022 D123 -0.00393 0.00001 0.00008 0.00003 0.00010 -0.00383 D124 3.14092 -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 0.006544 0.000006 NO RMS Displacement 0.001554 0.000004 NO Predicted change in Energy=-1.936265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978158 7.926445 6.673637 2 9 0 -1.989377 10.818878 2.821743 3 9 0 2.367836 9.376296 -0.054658 4 8 0 1.084613 8.418669 4.470424 5 7 0 1.125738 11.197599 5.089374 6 7 0 2.142730 10.919293 5.936399 7 7 0 2.702088 12.623045 4.566797 8 7 0 -0.492480 7.381390 6.489813 9 7 0 3.769750 4.255082 11.989579 10 6 0 3.059825 11.797306 5.584316 11 6 0 1.480382 12.212706 4.283767 12 6 0 -0.101939 10.428078 5.116043 13 6 0 -0.055005 9.191414 4.179892 14 6 0 -1.351109 8.339258 4.373841 15 6 0 -1.368547 7.117815 3.444023 16 6 0 -1.478521 7.879625 5.803308 17 6 0 -2.193814 7.229009 8.034257 18 6 0 -0.874593 7.012749 7.765373 19 6 0 2.985213 4.722043 11.278214 20 6 0 0.120974 6.429736 8.682077 21 6 0 -0.114025 6.372259 10.060137 22 6 0 0.818624 5.810838 10.914054 23 6 0 2.013776 5.301567 10.396918 24 6 0 2.263842 5.360644 9.023301 25 6 0 1.321931 5.921231 8.177569 26 6 0 0.069948 9.649415 2.730124 27 6 0 1.179145 9.295073 1.966383 28 6 0 1.283556 9.734455 0.658501 29 6 0 0.320660 10.524810 0.058001 30 6 0 -0.791205 10.885530 0.808455 31 6 0 -0.892929 10.445599 2.114760 32 1 0 4.018097 11.849090 6.082030 33 1 0 0.825725 12.617352 3.525560 34 1 0 0.912565 7.973190 5.323105 35 1 0 -2.207616 8.974670 4.140402 36 1 0 -2.744014 7.003345 8.934942 37 1 0 -1.026676 6.783892 10.475359 38 1 0 0.629674 5.772358 11.980403 39 1 0 3.190708 4.965623 8.623996 40 1 0 1.510316 5.961658 7.112026 41 1 0 1.954215 8.677752 2.399176 42 1 0 0.440995 10.847310 -0.968956 43 1 0 -1.579763 11.502354 0.394582 44 1 0 -0.929929 11.081100 4.841594 45 1 0 -0.240115 10.104741 6.147001 46 1 0 -0.486283 6.499303 3.617108 47 1 0 -2.259388 6.513802 3.627495 48 1 0 -1.376802 7.427611 2.397722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917412 0.000000 3 F 8.715025 5.416644 0.000000 4 O 4.647854 4.234214 4.800007 0.000000 5 N 5.481998 3.871630 5.596518 2.847321 0.000000 6 N 5.976968 5.175468 6.190660 3.085743 1.352471 7 N 7.665639 5.320721 5.657822 4.505806 2.188576 8 N 2.551366 5.245165 7.415602 2.764255 4.375307 9 N 9.341970 12.660970 13.162668 9.004616 10.139140 10 C 7.254476 5.838113 6.175610 4.069079 2.084540 11 C 6.630392 4.014909 5.258776 3.819187 1.343584 12 C 4.117876 2.996491 5.825991 2.421250 1.449160 13 C 4.045211 2.869669 4.882188 1.407222 2.499218 14 C 2.847238 2.994146 5.875168 2.438930 3.849270 15 C 3.697991 3.804015 5.594824 2.960357 5.057002 16 C 1.734525 4.217809 7.165909 2.938844 4.277945 17 C 1.718401 6.332398 9.531529 4.986410 5.953274 18 C 2.540022 6.337889 8.789345 4.083111 5.354929 19 C 8.187314 11.551183 12.266915 7.976424 9.148345 20 C 3.984795 7.619821 9.490055 4.756310 6.053890 21 C 4.699695 8.699639 10.839417 6.072020 7.037713 22 C 6.072272 9.922239 11.637232 6.956429 7.939673 23 C 6.758122 10.190644 11.223377 6.760399 7.982594 24 C 6.291488 9.292013 9.927014 5.609883 7.130295 25 C 4.977294 7.977254 8.988934 4.476208 6.116821 26 C 5.273601 2.369991 3.620759 2.360704 3.012910 27 C 6.427639 3.618447 2.346101 2.654663 3.657257 28 C 7.590320 4.070342 1.346305 4.037527 4.668868 29 C 7.835837 3.614003 2.350044 4.948629 5.139602 30 C 6.923821 2.343797 3.605870 4.797303 4.700886 31 C 5.610496 1.356967 4.059849 3.683513 3.672717 32 H 8.042682 6.912348 6.818872 4.792744 3.126587 33 H 6.810619 3.413893 5.069567 4.311465 2.133359 34 H 4.118719 4.772423 5.745159 0.977302 3.239890 35 H 2.847770 2.277628 6.220498 3.355119 4.117428 36 H 2.453658 7.245617 10.610128 6.049252 6.881507 37 H 4.423438 8.705501 11.363297 6.571856 7.288520 38 H 6.768923 10.779974 12.682755 7.975571 8.784395 39 H 7.115144 9.734475 9.769861 5.797528 7.456217 40 H 4.919245 7.365254 7.984764 3.632656 5.626197 41 H 6.569915 4.507206 2.584636 2.261283 3.777985 42 H 8.867428 4.502989 2.590857 5.991610 6.106957 43 H 7.359970 2.554610 4.506161 5.763723 5.427125 44 H 4.183715 2.295863 6.144501 3.359268 2.073822 45 H 3.538248 3.824559 6.767024 2.721884 2.044130 46 H 4.193870 4.642266 5.468541 2.622943 5.180749 47 H 3.433828 4.388146 6.569880 3.939720 5.961050 48 H 4.593106 3.472137 4.881993 3.367025 5.265027 6 7 8 9 10 6 N 0.000000 7 N 2.256427 0.000000 8 N 4.446050 6.432590 0.000000 9 N 9.148764 11.236565 7.628095 0.000000 10 C 1.317548 1.358369 5.739261 9.920511 0.000000 11 C 2.200640 1.319488 5.665726 11.311257 2.087731 12 C 2.439839 3.603071 3.364829 10.017053 3.477185 13 C 3.301654 4.418977 2.967036 9.999366 4.297121 14 C 4.615743 5.900549 2.476306 10.045056 5.734081 15 C 5.743887 6.938173 3.180220 10.374192 6.788885 16 C 4.729773 6.442553 1.300693 8.885471 5.999397 17 C 6.068345 8.067761 2.302838 7.749381 7.380533 18 C 5.264073 7.382341 1.381652 6.857008 6.567240 19 C 8.225003 10.370589 6.488086 1.157407 9.082147 20 C 5.637585 7.871135 2.467387 5.383516 6.858847 21 C 6.540159 8.785193 3.729449 4.825857 7.716050 22 C 7.254421 9.499541 4.874376 3.505178 8.322673 23 C 7.174378 9.384462 5.086497 2.591360 8.151685 24 C 6.359419 8.531996 4.254326 3.505542 7.341037 25 C 5.538698 7.736719 2.876225 4.826934 6.653833 26 C 4.023582 4.375386 4.426683 11.336880 4.658241 27 C 4.396318 4.489645 5.188249 11.514217 4.784095 28 C 5.477064 5.062703 6.534173 12.829576 5.627978 29 C 6.166937 5.513894 7.204894 13.912881 6.297811 30 C 5.908039 5.417305 6.681771 13.776163 6.202468 31 C 4.903523 4.865995 5.356381 12.552893 5.430395 32 H 2.098269 2.151004 6.361756 9.624436 1.081059 33 H 3.229559 2.145913 6.159526 12.257017 3.146768 34 H 3.250993 5.039400 1.919788 8.150441 4.393497 35 H 5.092413 6.131692 3.316620 10.936773 6.148015 36 H 6.943066 8.962240 3.345292 7.701485 8.239739 37 H 6.910053 9.105520 4.065335 5.629693 8.109014 38 H 8.081477 10.304774 5.830506 3.487447 9.116774 39 H 6.615710 8.679616 4.894542 3.488166 7.478548 40 H 5.134217 7.229979 2.532584 5.639855 6.228135 41 H 4.191896 4.563248 4.939654 10.715969 4.593377 42 H 7.112313 6.237815 8.277512 14.915150 7.120823 43 H 6.701392 6.082564 7.437497 14.682786 6.967504 44 H 3.265886 3.955333 4.073799 10.944185 4.121010 45 H 2.527013 4.182757 2.756420 9.188756 3.751132 46 H 5.641554 6.969063 3.005087 9.656532 6.671853 47 H 6.642140 7.925994 3.473836 10.553519 7.748457 48 H 6.091074 6.952321 4.186809 11.338239 6.995161 11 12 13 14 15 11 C 0.000000 12 C 2.526128 0.000000 13 C 3.390636 1.551747 0.000000 14 C 4.798861 2.544496 1.563225 0.000000 15 C 5.897413 3.918901 2.562558 1.535183 0.000000 16 C 5.462573 2.976898 2.526394 1.506941 2.481668 17 C 7.239001 4.808946 4.825108 3.916817 4.665156 18 C 6.686333 4.390947 4.274807 3.672762 4.350758 19 C 10.358419 8.947720 8.922128 8.919546 9.277365 20 C 7.391609 5.362186 5.284648 4.937024 5.489020 21 C 8.367760 6.394832 6.521380 6.142754 6.775150 22 C 9.240268 7.468820 7.585542 7.339962 7.892609 23 C 9.242238 7.658002 7.619853 7.538400 7.942393 24 C 8.368259 6.822204 6.596246 6.599810 6.885510 25 C 7.400639 5.631342 5.345228 5.240262 5.574670 26 C 3.312641 2.515644 1.525518 2.537266 2.997985 27 C 3.738127 3.584024 2.536434 3.620997 3.662595 28 C 4.395796 4.719151 3.806158 4.763590 4.651836 29 C 4.695854 5.076587 4.348455 5.118391 5.091775 30 C 4.358818 4.386304 3.844296 4.416896 4.634136 31 C 3.668769 3.103815 2.557316 3.122506 3.614871 32 H 3.131448 4.463979 5.222216 6.638164 7.639371 33 H 1.080367 2.860615 3.597345 4.874452 5.921687 34 H 4.401834 2.664314 1.930595 2.481800 3.076701 35 H 4.909864 2.738274 2.163855 1.091717 2.153344 36 H 8.161887 5.770039 5.884633 4.952624 5.661732 37 H 8.607740 6.546564 6.809787 6.304993 7.047558 38 H 10.071743 8.326490 8.544396 8.268753 8.869777 39 H 8.618760 7.279126 6.938445 7.076251 7.228476 40 H 6.861163 5.150944 4.634540 4.619350 4.804040 41 H 4.033870 3.830506 2.733453 3.865107 3.816524 42 H 5.525914 6.123539 5.431265 6.168260 6.054581 43 H 4.999485 5.062630 4.689766 5.088415 5.344893 44 H 2.720534 1.089646 2.185007 2.813163 4.225306 45 H 3.297767 1.089272 2.176683 2.737761 4.183441 46 H 6.079078 4.222535 2.783916 2.169333 1.091286 47 H 6.847925 4.710829 3.511986 2.171242 1.091830 48 H 5.883690 4.244684 2.834480 2.176421 1.091232 16 17 18 19 20 16 C 0.000000 17 C 2.431477 0.000000 18 C 2.228430 1.363602 0.000000 19 C 7.737560 6.605335 5.699604 0.000000 20 C 3.598316 2.533131 1.473569 4.226109 0.000000 21 C 4.717478 3.027165 2.500927 3.716477 1.399135 22 C 5.972979 4.402183 3.771706 2.451977 2.418981 23 C 6.320108 5.196249 4.265659 1.433953 2.792157 24 C 5.542463 4.933527 3.763191 2.452105 2.418940 25 C 4.161124 3.753836 2.487174 3.717332 1.398357 26 C 3.869673 6.254343 5.761762 10.288226 6.767177 27 C 4.877363 7.243243 6.561641 10.530179 7.377698 28 C 6.126867 8.530600 7.910305 11.865842 8.755030 29 C 6.575911 8.989191 8.553759 12.909885 9.549042 30 C 5.869959 8.218861 7.962669 12.722647 9.092860 31 C 4.531283 6.861428 6.611673 11.479023 7.764329 32 H 6.785805 7.983995 7.082532 8.880427 7.163604 33 H 5.739664 7.647235 7.230399 11.273994 8.085354 34 H 2.440623 4.189718 3.175068 7.094304 3.780418 35 H 2.120369 4.267275 4.332032 9.797891 5.703144 36 H 3.489480 1.079295 2.205156 6.596916 2.932767 37 H 4.820047 2.742137 2.723881 4.581599 2.158329 38 H 6.858685 5.066161 4.644122 2.672975 3.401452 39 H 6.184609 5.870586 4.631915 2.673281 3.401509 40 H 3.784770 4.022097 2.686903 4.590108 2.148122 41 H 4.899877 7.145568 6.290506 9.774861 6.920202 42 H 7.639061 10.054460 9.629285 13.927853 10.618842 43 H 6.510663 8.775145 8.659237 13.611211 9.864408 44 H 3.387520 5.160340 5.010292 9.858804 6.122818 45 H 2.569614 3.955820 3.547126 8.105894 4.479137 46 H 2.769349 4.791591 4.197918 8.596655 5.101717 47 H 2.685030 4.464905 4.391883 9.447208 5.587665 48 H 3.436958 5.698902 5.407033 10.257213 6.536988 21 22 23 24 25 21 C 0.000000 22 C 1.383547 0.000000 23 C 2.405689 1.398275 0.000000 24 C 2.784357 2.422039 1.397442 0.000000 25 C 2.410282 2.784574 2.405856 1.384456 0.000000 26 C 8.031357 9.070386 9.025628 7.925327 6.718740 27 C 8.701953 9.608885 9.365821 8.152079 7.069796 28 C 10.082081 10.990327 10.724760 9.490051 8.430808 29 C 10.838605 11.845817 11.706498 10.527164 9.387378 30 C 10.316095 11.422223 11.444963 10.360568 9.133096 31 C 8.962578 10.091481 10.173698 9.140564 7.882459 32 H 7.930665 8.369323 8.093554 7.336785 6.841060 33 H 9.087630 10.045822 10.106816 9.217003 8.168564 34 H 5.104541 5.995273 5.838990 4.726816 3.539220 35 H 6.796980 8.065378 8.393797 7.543065 6.170892 36 H 2.929364 4.246333 5.260226 5.271137 4.275101 37 H 1.083873 2.131764 3.383458 3.868024 3.397054 38 H 2.144852 1.083644 2.155182 3.403596 3.868195 39 H 3.868125 3.403753 2.154363 1.083775 2.145882 40 H 3.390935 3.867376 3.388171 2.140559 1.082822 41 H 8.263368 9.056043 8.681362 7.414723 6.433352 42 H 11.915327 12.911799 12.744096 11.544326 10.425987 43 H 11.040345 12.198562 12.304877 11.267151 10.007180 44 H 7.076162 8.228479 8.539907 7.772417 6.543993 45 H 5.409247 6.502563 6.797962 6.086818 4.905604 46 H 6.455025 7.444608 7.324663 6.171439 4.939799 47 H 6.782441 7.941175 8.096575 7.134711 5.820667 48 H 7.837154 8.942134 8.944452 7.837407 6.554309 26 27 28 29 30 26 C 0.000000 27 C 1.392543 0.000000 28 C 2.402436 1.383660 0.000000 29 C 2.823016 2.427174 1.382906 0.000000 30 C 2.441798 2.784355 2.377414 1.389081 0.000000 31 C 1.392736 2.374704 2.713578 2.389421 1.382143 32 H 5.626875 5.614375 6.431491 7.191223 7.201975 33 H 3.164264 3.686933 4.091544 4.081395 3.605042 34 H 3.200513 3.617461 4.999822 5.880684 5.636189 35 H 2.762510 4.037223 4.988906 5.045901 4.093833 36 H 7.308887 8.318894 9.601029 10.029608 9.215455 37 H 8.330814 9.141900 10.507792 11.150387 10.503709 38 H 10.045523 10.629771 12.012962 12.838418 12.368341 39 H 8.149526 8.192333 9.477768 10.607451 10.582231 40 H 5.905529 6.139949 7.478864 8.485099 8.323252 41 H 2.145721 1.081262 2.143911 3.400180 3.865490 42 H 3.905870 3.401547 2.144055 1.083109 2.163092 43 H 3.407299 3.867069 3.375458 2.163444 1.083322 44 H 2.740033 3.988098 4.920491 4.975560 4.040260 45 H 3.460998 4.488588 5.708092 6.129180 5.423412 46 H 3.319539 3.648955 4.727779 5.433517 5.217327 47 H 4.007886 4.724221 5.633825 5.957023 5.405048 48 H 2.672076 3.194735 3.927330 4.236545 3.850441 31 32 33 34 35 31 C 0.000000 32 H 6.467395 0.000000 33 H 3.108157 4.161371 0.000000 34 H 4.434647 5.024231 4.980658 0.000000 35 H 2.827588 7.126831 4.779992 3.483860 0.000000 36 H 7.860693 8.794685 8.574469 5.230347 5.211666 37 H 9.128285 8.390906 9.260689 5.632122 6.806307 38 H 11.022178 9.121342 10.880108 7.017357 8.931441 39 H 9.438028 7.384327 9.494006 5.013110 8.081892 40 H 7.131198 6.481645 7.591421 2.757500 5.633100 41 H 3.363392 5.280191 4.250021 3.182893 4.521158 42 H 3.383789 7.969669 4.845795 6.933468 6.052062 43 H 2.132484 7.987699 4.102758 6.554162 4.562296 44 H 2.800152 5.158629 2.678496 3.644961 2.561484 45 H 4.098941 4.602102 3.784334 2.559489 3.028954 46 H 4.242129 7.415222 6.257817 2.653215 3.060109 47 H 4.428837 8.596329 6.839710 3.881520 2.514284 48 H 3.069601 7.888507 5.749483 3.754561 2.473980 36 37 38 39 40 36 H 0.000000 37 H 2.317389 0.000000 38 H 4.708708 2.455983 0.000000 39 H 6.282509 4.951764 4.298277 0.000000 40 H 4.744202 4.292366 4.951006 2.470194 0.000000 41 H 8.221510 8.814599 10.099289 7.352360 5.457579 42 H 11.090876 12.232651 13.909588 11.583604 9.503437 43 H 9.722876 11.144140 13.112808 11.541642 9.239695 44 H 6.055946 7.086231 9.032037 8.287658 6.108874 45 H 4.864235 5.511933 7.318105 6.657070 4.600045 46 H 5.799204 6.885392 8.468679 6.398544 4.060779 47 H 5.351963 6.963172 8.869470 7.554166 5.163089 48 H 6.692124 8.110807 9.929431 8.104938 5.719190 41 42 43 44 45 41 H 0.000000 42 H 4.282654 0.000000 43 H 4.948311 2.524239 0.000000 44 H 4.478814 5.974661 4.513940 0.000000 45 H 4.571386 7.186943 6.069457 1.770087 0.000000 46 H 3.490706 6.387252 6.050694 4.763303 4.411365 47 H 4.893454 6.870132 5.983249 4.909349 4.829101 48 H 3.557883 5.131593 4.545029 4.418166 4.745121 46 47 48 46 H 0.000000 47 H 1.773195 0.000000 48 H 1.772479 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299004 0.0724539 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4646600462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000882 0.000398 -0.000294 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 3.00D-15 for 366. 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 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3310 1954. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824371 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 -0.000001186 0.000035187 0.000013214 2 9 0.000004050 0.000007778 -0.000006948 3 9 0.000008477 -0.000002005 -0.000005850 4 8 -0.000006086 -0.000007166 -0.000020146 5 7 -0.000030009 0.000032582 -0.000006053 6 7 0.000019439 0.000007168 -0.000008151 7 7 0.000006622 0.000002627 -0.000000117 8 7 -0.000026933 0.000014656 0.000009533 9 7 -0.000032011 -0.000040251 -0.000004159 10 6 0.000005872 -0.000016361 0.000019612 11 6 0.000002353 -0.000019721 0.000006646 12 6 0.000004175 -0.000039766 -0.000007374 13 6 -0.000015754 0.000032765 -0.000014608 14 6 -0.000014524 -0.000021676 0.000000679 15 6 0.000015540 0.000011699 0.000006208 16 6 0.000046253 -0.000035203 -0.000021337 17 6 -0.000007233 -0.000027353 -0.000020839 18 6 0.000012139 0.000009681 0.000018695 19 6 0.000066668 0.000069448 0.000008134 20 6 0.000005090 -0.000000193 0.000004235 21 6 0.000004695 0.000001239 -0.000026854 22 6 0.000021898 -0.000015241 -0.000010982 23 6 -0.000038896 -0.000029830 0.000004982 24 6 -0.000002253 -0.000009284 0.000015461 25 6 -0.000022898 0.000014812 0.000008308 26 6 -0.000003265 -0.000012320 0.000013247 27 6 0.000002939 0.000004384 -0.000004184 28 6 -0.000013191 0.000000498 0.000026062 29 6 0.000001765 0.000000985 -0.000006256 30 6 0.000005368 0.000000154 -0.000009087 31 6 -0.000004757 -0.000002270 0.000026529 32 1 0.000003517 0.000003480 -0.000002347 33 1 -0.000004892 0.000003890 0.000002074 34 1 -0.000002217 0.000010983 -0.000001152 35 1 0.000002519 0.000003219 0.000000285 36 1 0.000001713 -0.000000897 -0.000001099 37 1 -0.000001835 0.000000502 -0.000001953 38 1 0.000004244 -0.000003943 -0.000003744 39 1 -0.000005987 -0.000000841 0.000004927 40 1 -0.000005097 0.000003097 -0.000003184 41 1 0.000004372 -0.000002841 -0.000002487 42 1 -0.000001063 0.000001381 0.000001393 43 1 0.000000785 0.000001331 0.000000145 44 1 -0.000001015 0.000008010 -0.000012202 45 1 0.000007240 0.000005202 0.000007903 46 1 -0.000005851 -0.000000096 -0.000002775 47 1 -0.000009778 -0.000003849 0.000000727 48 1 -0.000001005 0.000004349 0.000004891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069448 RMS 0.000016046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084564 RMS 0.000009527 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= -5.32D-08 DEPred=-1.94D-07 R= 2.75D-01 Trust test= 2.75D-01 RLast= 5.70D-03 DXMaxT set to 1.01D-01 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00295 0.00318 0.00732 0.00959 Eigenvalues --- 0.01037 0.01116 0.01284 0.01600 0.01638 Eigenvalues --- 0.01811 0.01868 0.02028 0.02120 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 0.02572 0.03077 Eigenvalues --- 0.03728 0.04421 0.04601 0.05117 0.05390 Eigenvalues --- 0.05513 0.05606 0.05719 0.05991 0.06363 Eigenvalues --- 0.06901 0.08130 0.08526 0.09595 0.12743 Eigenvalues --- 0.15501 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 0.16496 0.17155 Eigenvalues --- 0.18658 0.19260 0.20871 0.22026 0.22072 Eigenvalues --- 0.22395 0.22893 0.23154 0.23544 0.23719 Eigenvalues --- 0.23877 0.24456 0.24734 0.24942 0.24974 Eigenvalues --- 0.24995 0.25019 0.25196 0.25848 0.26117 Eigenvalues --- 0.26689 0.27837 0.28978 0.29656 0.30600 Eigenvalues --- 0.30994 0.32751 0.33483 0.34573 0.34626 Eigenvalues --- 0.34697 0.34750 0.35020 0.35060 0.35378 Eigenvalues --- 0.35462 0.35532 0.35574 0.35592 0.35618 Eigenvalues --- 0.35653 0.35835 0.35940 0.36109 0.36262 Eigenvalues --- 0.38221 0.40261 0.40543 0.42178 0.42797 Eigenvalues --- 0.43386 0.43494 0.44656 0.46081 0.46710 Eigenvalues --- 0.47069 0.47098 0.47253 0.47332 0.47746 Eigenvalues --- 0.48173 0.48565 0.49983 0.50565 0.52337 Eigenvalues --- 0.52560 0.53307 0.54011 0.56075 0.60489 Eigenvalues --- 0.64482 0.65260 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=-2.14465013D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72753 0.38198 0.02392 -0.04691 -0.09535 RFO-DIIS coefs: 0.00012 -0.00597 0.00380 0.00218 0.00871 Iteration 1 RMS(Cart)= 0.00028617 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 3.27778 0.00001 0.00002 0.00001 0.00003 3.27781 R2 3.24731 -0.00000 -0.00001 0.00001 -0.00000 3.24730 R3 2.56430 -0.00001 0.00001 -0.00001 -0.00001 2.56429 R4 2.54415 0.00001 -0.00002 0.00002 0.00000 2.54415 R5 2.65926 -0.00001 -0.00003 0.00002 -0.00001 2.65926 R6 1.84683 -0.00001 -0.00003 0.00001 -0.00002 1.84681 R7 2.55580 0.00002 0.00002 -0.00000 0.00002 2.55581 R8 2.53901 -0.00001 0.00000 -0.00001 -0.00001 2.53900 R9 2.73852 0.00001 0.00001 -0.00000 0.00001 2.73852 R10 2.48980 -0.00001 0.00001 -0.00002 -0.00001 2.48979 R11 2.56694 0.00000 -0.00000 0.00002 0.00002 2.56696 R12 2.49347 0.00001 0.00002 -0.00001 0.00001 2.49348 R13 2.45795 -0.00001 0.00000 -0.00001 -0.00001 2.45795 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 2.04291 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 2.05913 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 2.90108 -0.00001 0.00000 -0.00003 -0.00003 2.90105 R24 2.84771 -0.00000 0.00002 -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 2.06327 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 2.78464 -0.00000 -0.00001 0.00002 0.00001 2.78465 R32 2.70978 0.00001 -0.00003 0.00004 0.00001 2.70979 R33 2.64398 -0.00002 0.00003 -0.00005 -0.00002 2.64396 R34 2.64251 -0.00003 0.00005 -0.00007 -0.00003 2.64249 R35 2.61452 0.00002 -0.00003 0.00005 0.00002 2.61455 R36 2.04822 0.00000 -0.00000 -0.00000 -0.00000 2.04822 R37 2.64236 -0.00003 0.00005 -0.00008 -0.00003 2.64233 R38 2.04779 -0.00000 0.00001 -0.00002 -0.00001 2.04778 R39 2.64078 -0.00001 0.00002 -0.00004 -0.00001 2.64077 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 2.63153 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 2.61331 -0.00000 0.00001 0.00000 0.00001 2.61332 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 1.56251 0.00000 0.00002 -0.00003 -0.00001 1.56250 A2 1.86280 -0.00001 -0.00009 0.00010 0.00000 1.86280 A3 1.90975 -0.00001 -0.00005 0.00004 -0.00001 1.90974 A4 2.11324 -0.00000 0.00004 -0.00008 -0.00004 2.11320 A5 2.25989 0.00001 0.00001 0.00004 0.00005 2.25994 A6 1.79150 0.00001 0.00009 -0.00007 0.00002 1.79152 A7 1.78797 0.00000 0.00007 -0.00007 0.00001 1.78798 A8 1.96039 0.00001 -0.00004 0.00006 0.00002 1.96041 A9 2.00640 -0.00001 -0.00010 0.00008 -0.00002 2.00638 A10 2.12456 0.00001 0.00004 -0.00001 0.00003 2.12459 A11 2.15220 -0.00000 0.00006 -0.00007 -0.00001 2.15219 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 1.89744 -0.00001 0.00008 -0.00011 -0.00003 1.89741 A17 1.85720 -0.00001 0.00004 -0.00008 -0.00003 1.85717 A18 1.92692 -0.00001 0.00000 -0.00003 -0.00003 1.92689 A19 1.91587 0.00000 -0.00002 0.00007 0.00005 1.91592 A20 1.89641 0.00001 -0.00005 0.00007 0.00002 1.89643 A21 1.91513 0.00001 -0.00001 0.00005 0.00004 1.91517 A22 1.92463 -0.00001 -0.00013 0.00010 -0.00002 1.92460 A23 1.86998 -0.00001 0.00004 -0.00010 -0.00006 1.86992 A24 1.91188 -0.00001 0.00003 -0.00002 0.00001 1.91189 A25 1.91404 0.00000 0.00002 -0.00003 -0.00001 1.91403 A26 1.92782 0.00001 0.00005 -0.00001 0.00004 1.92786 A27 1.94765 0.00000 -0.00007 0.00008 0.00001 1.94765 A28 1.93271 0.00000 -0.00009 0.00008 -0.00001 1.93269 A29 1.88250 -0.00000 0.00009 -0.00011 -0.00002 1.88248 A30 1.90805 0.00000 0.00003 0.00002 0.00005 1.90810 A31 1.90145 0.00000 0.00000 -0.00001 -0.00001 1.90144 A32 1.89023 0.00000 0.00004 -0.00006 -0.00002 1.89021 A33 1.92378 0.00001 -0.00003 0.00008 0.00005 1.92383 A34 1.92585 -0.00000 -0.00001 -0.00000 -0.00001 1.92584 A35 1.93365 -0.00001 0.00003 -0.00008 -0.00005 1.93360 A36 1.89593 -0.00000 0.00000 0.00000 0.00001 1.89594 A37 1.89557 0.00000 0.00000 0.00001 0.00001 1.89559 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 2.14223 -0.00003 0.00007 -0.00016 -0.00010 2.14213 A41 2.15724 0.00004 -0.00006 0.00017 0.00011 2.15735 A42 1.92817 0.00000 -0.00005 0.00007 0.00002 1.92820 A43 2.10940 -0.00000 0.00002 -0.00002 0.00000 2.10940 A44 2.24539 -0.00000 0.00002 -0.00004 -0.00002 2.24537 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 2.20645 0.00001 -0.00002 0.00003 0.00001 2.20646 A48 2.11239 0.00001 -0.00002 0.00005 0.00003 2.11242 A49 2.09402 -0.00000 -0.00002 0.00002 -0.00000 2.09401 A50 2.07678 -0.00001 0.00004 -0.00006 -0.00003 2.07675 A51 2.10754 0.00001 -0.00002 0.00004 0.00001 2.10756 A52 2.09803 -0.00001 0.00003 -0.00005 -0.00002 2.09802 A53 2.07748 -0.00000 -0.00001 0.00001 0.00000 2.07748 A54 2.08944 0.00001 -0.00002 0.00003 0.00001 2.08945 A55 2.09927 0.00000 -0.00002 0.00003 0.00001 2.09928 A56 2.09444 -0.00001 0.00004 -0.00006 -0.00002 2.09442 A57 2.09317 0.00001 -0.00002 0.00003 0.00001 2.09318 A58 2.09436 0.00000 -0.00003 0.00004 0.00001 2.09437 A59 2.09565 -0.00001 0.00005 -0.00007 -0.00002 2.09563 A60 2.08959 0.00001 -0.00003 0.00004 0.00001 2.08960 A61 2.09415 -0.00001 0.00004 -0.00005 -0.00002 2.09413 A62 2.09944 0.00000 -0.00001 0.00001 0.00001 2.09944 A63 2.10732 0.00000 -0.00001 0.00002 0.00001 2.10734 A64 2.08388 -0.00001 0.00003 -0.00006 -0.00004 2.08385 A65 2.09195 0.00000 -0.00002 0.00004 0.00002 2.09197 A66 2.10606 -0.00002 0.00001 -0.00003 -0.00002 2.10604 A67 2.13519 0.00002 0.00002 -0.00001 0.00001 2.13519 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 2.09061 0.00000 -0.00002 0.00004 0.00002 2.09063 A71 2.10082 -0.00000 0.00001 -0.00003 -0.00002 2.10080 A72 2.06803 -0.00000 0.00001 -0.00001 0.00000 2.06804 A73 2.07464 -0.00000 0.00000 -0.00000 0.00000 2.07464 A74 2.14051 0.00000 -0.00001 0.00001 -0.00000 2.14051 A75 2.06139 -0.00000 0.00001 -0.00001 0.00000 2.06139 A76 2.09964 0.00000 -0.00001 0.00001 -0.00000 2.09963 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07929 0.00000 -0.00001 0.00001 0.00000 2.07930 A79 2.12246 -0.00000 0.00000 -0.00001 -0.00001 2.12245 A80 2.08144 -0.00000 0.00000 -0.00000 0.00000 2.08144 A81 2.07794 0.00002 0.00000 0.00001 0.00001 2.07795 A82 2.05367 -0.00001 -0.00003 0.00003 0.00000 2.05367 A83 2.15157 -0.00001 0.00002 -0.00004 -0.00001 2.15156 A84 3.14167 -0.00002 -0.00001 -0.00021 -0.00022 3.14145 A85 3.14061 0.00008 0.00073 0.00066 0.00139 3.14200 D1 0.00073 -0.00002 -0.00016 -0.00026 -0.00042 0.00031 D2 3.11366 -0.00001 0.00014 -0.00036 -0.00022 3.11343 D3 0.00645 0.00002 0.00014 0.00029 0.00043 0.00688 D4 -3.11459 0.00001 0.00008 0.00006 0.00014 -3.11445 D5 1.27173 -0.00001 0.00009 -0.00042 -0.00034 1.27140 D6 -0.83576 -0.00000 0.00014 -0.00050 -0.00036 -0.83612 D7 -2.93456 -0.00001 0.00013 -0.00049 -0.00036 -2.93492 D8 0.00089 0.00000 0.00001 0.00001 0.00002 0.00091 D9 3.11844 -0.00000 0.00007 -0.00018 -0.00010 3.11834 D10 -0.00144 -0.00000 0.00002 -0.00005 -0.00003 -0.00147 D11 -3.13412 0.00000 -0.00005 0.00011 0.00006 -3.13406 D12 -3.11635 0.00000 -0.00005 0.00016 0.00010 -3.11625 D13 0.03415 0.00000 -0.00012 0.00032 0.00020 0.03435 D14 -1.56014 0.00000 0.00005 0.00009 0.00014 -1.56001 D15 2.58053 0.00000 0.00002 0.00016 0.00018 2.58072 D16 0.54089 0.00001 0.00002 0.00018 0.00020 0.54108 D17 1.55207 -0.00000 0.00012 -0.00014 -0.00001 1.55206 D18 -0.59043 0.00000 0.00010 -0.00006 0.00003 -0.59040 D19 -2.63008 0.00000 0.00010 -0.00005 0.00005 -2.63004 D20 -0.00008 -0.00000 -0.00003 0.00004 0.00000 -0.00008 D21 3.13443 -0.00000 -0.00001 0.00000 -0.00001 3.13442 D22 -0.00074 0.00000 0.00004 -0.00007 -0.00002 -0.00076 D23 -3.13512 -0.00000 0.00002 -0.00003 -0.00001 -3.13513 D24 0.00128 0.00000 -0.00004 0.00007 0.00003 0.00131 D25 3.13357 -0.00000 0.00003 -0.00010 -0.00007 3.13350 D26 -0.00769 0.00001 0.00013 0.00016 0.00029 -0.00740 D27 -3.12034 0.00001 -0.00017 0.00027 0.00010 -3.12024 D28 0.01298 0.00000 -0.00001 0.00006 0.00005 0.01304 D29 -3.14052 -0.00000 -0.00005 -0.00005 -0.00009 -3.14062 D30 0.92696 -0.00000 0.00007 -0.00001 0.00006 0.92702 D31 3.04215 -0.00001 -0.00008 0.00014 0.00006 3.04221 D32 -1.12259 0.00001 0.00001 0.00010 0.00011 -1.12248 D33 3.05289 -0.00000 0.00014 -0.00013 0.00001 3.05290 D34 -1.11511 -0.00001 -0.00001 0.00002 0.00001 -1.11510 D35 1.00334 0.00001 0.00008 -0.00002 0.00006 1.00340 D36 -1.14006 -0.00000 0.00006 -0.00001 0.00005 -1.14001 D37 0.97513 -0.00001 -0.00009 0.00013 0.00005 0.97518 D38 3.09357 0.00001 0.00000 0.00009 0.00010 3.09367 D39 -1.05505 0.00000 -0.00002 0.00001 -0.00000 -1.05506 D40 1.07476 0.00001 -0.00009 0.00014 0.00006 1.07481 D41 3.14024 0.00000 -0.00004 0.00005 0.00001 3.14025 D42 3.11869 -0.00000 0.00006 -0.00010 -0.00005 3.11865 D43 -1.03468 0.00000 -0.00001 0.00003 0.00002 -1.03467 D44 1.03080 0.00000 0.00004 -0.00007 -0.00003 1.03077 D45 1.00858 -0.00001 -0.00002 -0.00005 -0.00007 1.00851 D46 3.13839 -0.00001 -0.00009 0.00008 -0.00000 3.13838 D47 -1.07931 -0.00001 -0.00004 -0.00001 -0.00005 -1.07936 D48 -0.00991 -0.00000 0.00010 -0.00016 -0.00006 -0.00998 D49 -3.13614 0.00000 -0.00002 0.00005 0.00002 -3.13612 D50 2.06767 0.00000 0.00012 -0.00017 -0.00005 2.06762 D51 -1.05856 0.00000 -0.00000 0.00004 0.00004 -1.05852 D52 -2.10668 0.00000 0.00020 -0.00022 -0.00002 -2.10670 D53 1.05027 0.00001 0.00008 -0.00001 0.00007 1.05034 D54 1.00344 0.00000 -0.00006 0.00020 0.00014 1.00358 D55 3.09745 0.00000 -0.00008 0.00025 0.00018 3.09763 D56 -1.09514 0.00000 -0.00006 0.00018 0.00012 -1.09502 D57 -1.14052 -0.00000 0.00008 0.00004 0.00012 -1.14040 D58 0.95350 0.00000 0.00006 0.00009 0.00015 0.95365 D59 3.04409 -0.00000 0.00008 0.00002 0.00010 3.04419 D60 3.08010 -0.00000 0.00001 0.00010 0.00012 3.08021 D61 -1.10908 0.00000 -0.00001 0.00016 0.00015 -1.10893 D62 0.98152 -0.00000 0.00001 0.00009 0.00010 0.98162 D63 2.38660 -0.00001 -0.00005 -0.00017 -0.00022 2.38638 D64 -0.78652 0.00000 0.00027 -0.00028 -0.00001 -0.78653 D65 -1.74376 -0.00000 -0.00018 -0.00001 -0.00019 -1.74394 D66 1.36631 0.00000 0.00015 -0.00012 0.00003 1.36634 D67 0.32582 -0.00000 -0.00014 -0.00004 -0.00018 0.32564 D68 -2.84730 0.00000 0.00019 -0.00015 0.00004 -2.84726 D69 -0.01217 -0.00002 -0.00011 -0.00026 -0.00036 -0.01253 D70 -3.14088 -0.00001 -0.00007 -0.00014 -0.00021 -3.14109 D71 3.10683 -0.00000 -0.00004 -0.00001 -0.00005 3.10678 D72 -0.02188 0.00000 -0.00000 0.00011 0.00011 -0.02177 D73 2.84321 0.00001 0.00004 0.00020 0.00023 2.84344 D74 -0.30005 0.00001 0.00004 0.00017 0.00021 -0.29984 D75 -0.31191 0.00000 0.00000 0.00007 0.00007 -0.31184 D76 2.82801 -0.00000 0.00001 0.00004 0.00005 2.82806 D77 3.12962 -0.00000 -0.00002 0.00002 -0.00000 3.12961 D78 -0.02956 -0.00000 0.00001 -0.00001 -0.00000 -0.02956 D79 -0.01032 0.00000 -0.00002 0.00004 0.00002 -0.01030 D80 3.11369 0.00000 0.00000 0.00002 0.00002 3.11371 D81 -3.13283 0.00000 0.00001 0.00001 0.00002 -3.13282 D82 0.00083 0.00000 0.00000 0.00001 0.00001 0.00085 D83 0.00712 -0.00000 0.00001 -0.00002 -0.00001 0.00712 D84 3.14079 0.00000 0.00001 -0.00002 -0.00001 3.14078 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 -3.11763 0.00000 0.00000 -0.00000 -0.00000 -3.11763 D88 0.01496 -0.00000 -0.00000 -0.00002 -0.00002 0.01494 D89 3.13858 -0.00000 -0.00001 -0.00005 -0.00007 3.13851 D90 0.00044 -0.00000 -0.00002 -0.00001 -0.00003 0.00041 D91 0.00597 -0.00000 -0.00001 -0.00004 -0.00005 0.00592 D92 -3.13217 -0.00000 -0.00001 0.00001 -0.00001 -3.13218 D93 3.14146 0.00001 0.00000 0.00008 0.00008 3.14154 D94 0.00330 0.00000 0.00001 0.00003 0.00004 0.00334 D95 -0.00359 0.00000 0.00000 0.00004 0.00004 -0.00354 D96 3.14144 0.00000 0.00001 -0.00001 0.00001 3.14145 D97 -0.00026 -0.00000 -0.00000 -0.00002 -0.00002 -0.00028 D98 -3.13389 -0.00000 0.00000 -0.00002 -0.00002 -3.13391 D99 3.13789 0.00000 -0.00001 0.00002 0.00001 3.13790 D100 0.00426 0.00000 -0.00001 0.00002 0.00001 0.00427 D101 -3.12679 0.00000 -0.00005 0.00009 0.00004 -3.12675 D102 0.01486 0.00000 -0.00005 0.00011 0.00006 0.01492 D103 0.00024 -0.00000 0.00006 -0.00010 -0.00004 0.00020 D104 -3.14130 -0.00000 0.00006 -0.00009 -0.00002 -3.14132 D105 -0.01160 0.00000 0.00012 -0.00018 -0.00006 -0.01166 D106 3.12681 -0.00000 0.00002 -0.00003 -0.00002 3.12680 D107 -3.13836 0.00000 0.00001 0.00002 0.00002 -3.13834 D108 0.00005 0.00000 -0.00010 0.00017 0.00007 0.00011 D109 3.14089 0.00000 -0.00002 0.00003 0.00001 3.14090 D110 -0.00036 -0.00000 0.00002 -0.00004 -0.00002 -0.00038 D111 -0.00076 -0.00000 -0.00003 0.00002 -0.00001 -0.00077 D112 3.14117 -0.00000 0.00002 -0.00005 -0.00003 3.14114 D113 -3.14107 0.00000 -0.00003 0.00005 0.00003 -3.14104 D114 0.00049 -0.00000 0.00002 -0.00003 -0.00001 0.00048 D115 0.00018 0.00000 -0.00007 0.00012 0.00005 0.00023 D116 -3.14144 0.00000 -0.00003 0.00004 0.00001 -3.14143 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 -3.14146 0.00000 -0.00001 0.00003 0.00001 -3.14144 D120 0.00061 -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 0.000085 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002252 0.000006 NO RMS Displacement 0.000286 0.000004 NO Predicted change in Energy=-1.052460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977960 7.926799 6.673786 2 9 0 -1.989410 10.818870 2.821720 3 9 0 2.367861 9.376348 -0.054639 4 8 0 1.084657 8.418723 4.470280 5 7 0 1.125685 11.197768 5.089155 6 7 0 2.142822 10.919429 5.936007 7 7 0 2.701969 12.623222 4.566389 8 7 0 -0.492337 7.381478 6.489963 9 7 0 3.769040 4.253890 11.989846 10 6 0 3.059873 11.797437 5.583825 11 6 0 1.480222 12.212886 4.283519 12 6 0 -0.101920 10.428130 5.115962 13 6 0 -0.054995 9.191445 4.179845 14 6 0 -1.351056 8.339226 4.373896 15 6 0 -1.368533 7.117803 3.444076 16 6 0 -1.478353 7.879654 5.803388 17 6 0 -2.193763 7.228928 8.034265 18 6 0 -0.874497 7.012804 7.765503 19 6 0 2.985210 4.721947 11.278419 20 6 0 0.121021 6.429739 8.682237 21 6 0 -0.114119 6.371960 10.060251 22 6 0 0.818503 5.810481 10.914178 23 6 0 2.013769 5.301454 10.397107 24 6 0 2.263961 5.360800 9.023533 25 6 0 1.322082 5.921456 8.177792 26 6 0 0.069913 9.649411 2.730097 27 6 0 1.179137 9.295102 1.966374 28 6 0 1.283559 9.734482 0.658503 29 6 0 0.320635 10.524793 0.057981 30 6 0 -0.791231 10.885511 0.808428 31 6 0 -0.892956 10.445599 2.114750 32 1 0 4.018227 11.849214 6.081383 33 1 0 0.825406 12.617580 3.525472 34 1 0 0.912823 7.973492 5.323124 35 1 0 -2.207595 8.974618 4.140517 36 1 0 -2.744013 7.003175 8.934894 37 1 0 -1.026869 6.783402 10.475439 38 1 0 0.629447 5.771788 11.980497 39 1 0 3.190915 4.965962 8.624268 40 1 0 1.510564 5.962116 7.112276 41 1 0 1.954226 8.677792 2.399159 42 1 0 0.440973 10.847287 -0.968978 43 1 0 -1.579788 11.502327 0.394544 44 1 0 -0.929971 11.081087 4.841530 45 1 0 -0.239966 10.104867 6.146963 46 1 0 -0.486325 6.499213 3.617135 47 1 0 -2.259435 6.513853 3.627507 48 1 0 -1.376767 7.427660 2.397797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917287 0.000000 3 F 8.714969 5.416653 0.000000 4 O 4.647826 4.234188 4.799849 0.000000 5 N 5.481806 3.871517 5.596355 2.847417 0.000000 6 N 5.976836 5.175349 6.190281 3.085709 1.352479 7 N 7.665448 5.320582 5.657537 4.505857 2.188578 8 N 2.551370 5.245274 7.415663 2.764400 4.375424 9 N 9.341990 12.661487 13.163301 9.005310 10.140232 10 C 7.254328 5.837986 6.175178 4.069050 2.084558 11 C 6.630181 4.014783 5.258657 3.819296 1.343580 12 C 4.117654 2.996472 5.825905 2.421278 1.449164 13 C 4.045095 2.869665 4.882138 1.407217 2.499237 14 C 2.847175 2.994224 5.875192 2.438916 3.849299 15 C 3.698075 3.804039 5.594879 2.960343 5.057027 16 C 1.734542 4.217881 7.165887 2.938843 4.277970 17 C 1.718399 6.332462 9.531536 4.986545 5.953495 18 C 2.540038 6.337994 8.789417 4.083306 5.355138 19 C 8.187376 11.551411 12.267142 7.976780 9.148830 20 C 3.984815 7.619978 9.490195 4.756599 6.054230 21 C 4.699708 8.699888 10.839629 6.072403 7.038276 22 C 6.072303 9.922511 11.637477 6.956838 7.940285 23 C 6.758175 10.190870 11.223597 6.760762 7.983081 24 C 6.291534 9.292157 9.927166 5.610148 7.130582 25 C 4.977329 7.977353 8.989041 4.476423 6.117003 26 C 5.273481 2.369988 3.620757 2.360621 3.012842 27 C 6.427553 3.618450 2.346094 2.654527 3.657151 28 C 7.590250 4.070348 1.346307 4.037379 4.668705 29 C 7.835763 3.614007 2.350052 4.948499 5.139428 30 C 6.923740 2.343804 3.605874 4.797203 4.700712 31 C 5.610384 1.356964 4.059861 3.683436 3.672568 32 H 8.042569 6.912216 6.818324 4.792678 3.126612 33 H 6.810353 3.413769 5.069709 4.311645 2.133340 34 H 4.118818 4.772437 5.745039 0.977292 3.239754 35 H 2.847601 2.277740 6.220573 3.355099 4.117411 36 H 2.453655 7.245678 10.610132 6.049402 6.881779 37 H 4.423425 8.705798 11.363543 6.572272 7.289182 38 H 6.768948 10.780290 12.683037 7.976017 8.785107 39 H 7.115192 9.734571 9.769971 5.797714 7.456380 40 H 4.919259 7.365239 7.984773 3.632692 5.626118 41 H 6.569846 4.507221 2.584608 2.261152 3.777941 42 H 8.867366 4.502995 2.590864 5.991476 6.106770 43 H 7.359902 2.554621 4.506161 5.763637 5.426943 44 H 4.183413 2.295823 6.144453 3.359276 2.073802 45 H 3.538097 3.824604 6.766932 2.721943 2.044112 46 H 4.193968 4.642348 5.468657 2.623044 5.180912 47 H 3.434022 4.388095 6.569927 3.939764 5.961083 48 H 4.593151 3.472081 4.882014 3.366897 5.264920 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.446125 6.432698 0.000000 9 N 9.150025 11.237974 7.628227 0.000000 10 C 1.317540 1.358378 5.739336 9.921951 0.000000 11 C 2.200633 1.319491 5.665852 11.312461 2.087747 12 C 2.439819 3.603089 3.364876 10.017777 3.477187 13 C 3.301581 4.418977 2.967136 9.999941 4.297064 14 C 4.615715 5.900566 2.476373 10.045300 5.734060 15 C 5.743840 6.938170 3.180358 10.374336 6.788835 16 C 4.729771 6.442569 1.300689 8.885581 5.999394 17 C 6.068645 8.068008 2.302821 7.749354 7.380828 18 C 5.264313 7.382563 1.381655 6.857048 6.567473 19 C 8.225556 10.371197 6.488124 1.157408 9.082760 20 C 5.637977 7.871514 2.467404 5.383552 6.859242 21 C 6.540845 8.785849 3.729494 4.825814 7.716762 22 C 7.255161 9.500280 4.874424 3.505097 8.323464 23 C 7.174937 9.385051 5.086536 2.591367 8.152289 24 C 6.359705 8.532336 4.254326 3.505642 7.341346 25 C 5.538858 7.736924 2.876204 4.827021 6.654002 26 C 4.023401 4.375298 4.426764 11.337465 4.658072 27 C 4.396034 4.489485 5.188318 11.514834 4.783806 28 C 5.476722 5.062438 6.534246 12.830192 5.627599 29 C 6.166627 5.513610 7.204981 13.913487 6.297460 30 C 5.907781 5.417043 6.681873 13.776740 6.202179 31 C 4.903312 4.865805 5.356475 12.553445 5.430175 32 H 2.098280 2.151007 6.361823 9.626057 1.081059 33 H 3.229548 2.145933 6.159661 12.258137 3.146791 34 H 3.250702 5.039214 1.920019 8.150987 4.393215 35 H 5.092367 6.131680 3.316640 10.936974 6.147981 36 H 6.943452 8.962560 3.345271 7.701374 8.240127 37 H 6.910869 9.106295 4.065395 5.629618 8.109864 38 H 8.082350 10.305653 5.830563 3.487283 9.117721 39 H 6.615815 8.679808 4.894519 3.488322 7.478671 40 H 5.134034 7.229890 2.532484 5.639986 6.227960 41 H 4.191634 4.563160 4.939715 10.716610 4.593119 42 H 7.111984 6.237494 8.277603 14.915765 7.120439 43 H 6.701150 6.082280 7.437613 14.683352 6.967222 44 H 3.265895 3.955360 4.073814 10.944850 4.121045 45 H 2.526993 4.182739 2.756481 9.189415 3.751114 46 H 5.641622 6.969203 3.005258 9.656702 6.671924 47 H 6.642148 7.925996 3.474055 10.553608 7.748449 48 H 6.090885 6.952175 4.186905 11.338410 6.994962 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390685 1.551743 0.000000 14 C 4.798910 2.544508 1.563236 0.000000 15 C 5.897452 3.918900 2.562563 1.535169 0.000000 16 C 5.462606 2.976887 2.526388 1.506937 2.481700 17 C 7.239205 4.809074 4.825179 3.916787 4.665103 18 C 6.686536 4.391059 4.274928 3.672807 4.350843 19 C 10.358947 8.948004 8.922389 8.919662 9.277508 20 C 7.391951 5.362383 5.284841 4.937101 5.489129 21 C 8.368331 6.395206 6.521669 6.142864 6.775220 22 C 9.240903 7.469215 7.585853 7.340084 7.892696 23 C 9.242755 7.658293 7.620116 7.538514 7.942528 24 C 8.368575 6.822341 6.596417 6.599886 6.885667 25 C 7.400842 5.631403 5.345349 5.240316 5.574830 26 C 3.312627 2.515607 1.525484 2.537284 2.997987 27 C 3.738085 3.583959 2.536392 3.621014 3.662630 28 C 4.395669 4.719072 3.806109 4.763621 4.651883 29 C 4.695687 5.076521 4.348411 5.118435 5.091808 30 C 4.358633 4.386250 3.844262 4.416959 4.634171 31 C 3.668628 3.103758 2.557283 3.122564 3.614901 32 H 3.131460 4.463982 5.222138 6.638127 7.639295 33 H 1.080369 2.860644 3.597459 4.874538 5.921785 34 H 4.401724 2.664182 1.930588 2.481924 3.076949 35 H 4.909870 2.738258 2.163850 1.091717 2.153327 36 H 8.162140 5.770200 5.884712 4.952582 5.661640 37 H 8.608407 6.547028 6.810119 6.305119 7.047598 38 H 10.072489 8.326960 8.544747 8.268889 8.869846 39 H 8.618960 7.279165 6.938554 7.076304 7.228650 40 H 6.861115 5.150791 4.634511 4.619334 4.804218 41 H 4.033904 3.830461 2.733432 3.865113 3.816561 42 H 5.525724 6.123473 5.431222 6.168309 6.054618 43 H 4.999268 5.062586 4.689741 5.088494 5.344934 44 H 2.720547 1.089649 2.184984 2.813146 4.225261 45 H 3.297758 1.089274 2.176719 2.737841 4.183517 46 H 6.079263 4.222634 2.784026 2.169354 1.091282 47 H 6.847945 4.710831 3.511998 2.171228 1.091837 48 H 5.883597 4.244581 2.834380 2.176368 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431474 0.000000 18 C 2.228445 1.363600 0.000000 19 C 7.737601 6.605396 5.699644 0.000000 20 C 3.598336 2.533139 1.473574 4.226144 0.000000 21 C 4.717537 3.027198 2.500944 3.716493 1.399125 22 C 5.973040 4.402231 3.771735 2.451978 2.418992 23 C 6.320150 5.196297 4.265693 1.433958 2.792186 24 C 5.542461 4.933543 3.763200 2.452111 2.418947 25 C 4.161102 3.753831 2.487163 3.717352 1.398343 26 C 3.869662 6.254371 5.761851 10.288472 6.767338 27 C 4.877338 7.243261 6.561723 10.530424 7.377855 28 C 6.126858 8.530617 7.910385 11.866075 8.755178 29 C 6.575928 8.989217 8.553848 12.910121 9.549194 30 C 5.870004 8.218906 7.962769 12.722883 9.093018 31 C 4.531316 6.861467 6.611766 11.479251 7.764482 32 H 6.785801 7.984335 7.082788 8.881117 7.164034 33 H 5.739700 7.647363 7.230564 11.274483 8.085652 34 H 2.440735 4.189933 3.175320 7.094567 3.780710 35 H 2.120349 4.267188 4.332019 9.797963 5.703164 36 H 3.489475 1.079293 2.205143 6.596977 2.932760 37 H 4.820132 2.742165 2.723893 4.581610 2.158310 38 H 6.858760 5.066214 4.644151 2.672957 3.401458 39 H 6.184580 5.870593 4.631912 2.673271 3.401507 40 H 3.784675 4.022053 2.686851 4.590136 2.148088 41 H 4.899837 7.145588 6.290589 9.775116 6.920365 42 H 7.639084 10.054488 9.629376 13.928089 10.618995 43 H 6.510734 8.775206 8.659348 13.611448 9.864571 44 H 3.387487 5.160412 5.010352 9.859049 6.122961 45 H 2.569673 3.956041 3.547275 8.106136 4.479341 46 H 2.769376 4.791541 4.198025 8.596831 5.101858 47 H 2.685136 4.464880 4.392040 9.447417 5.587838 48 H 3.436956 5.698837 5.407093 10.257347 6.537079 21 22 23 24 25 21 C 0.000000 22 C 1.383559 0.000000 23 C 2.405694 1.398261 0.000000 24 C 2.784330 2.422004 1.397435 0.000000 25 C 2.410244 2.784549 2.405866 1.384466 0.000000 26 C 8.031606 9.070664 9.025871 7.925488 6.718851 27 C 8.702190 9.609155 9.366061 8.152243 7.069911 28 C 10.082307 10.990584 10.724988 9.490206 8.430917 29 C 10.838839 11.846081 11.706729 10.527320 9.387489 30 C 10.316339 11.422494 11.445195 10.360723 9.133207 31 C 8.962818 10.091747 10.173924 9.140710 7.882560 32 H 7.931456 8.370212 8.094226 7.337112 6.841231 33 H 9.088114 10.046374 10.107289 9.217319 8.168773 34 H 5.104888 5.995615 5.839279 4.727024 3.539418 35 H 6.797037 8.065452 8.393865 7.543098 6.170900 36 H 2.929369 4.246364 5.260267 5.271153 4.275096 37 H 1.083872 2.131775 3.383458 3.867996 3.397014 38 H 2.144865 1.083640 2.155153 3.403555 3.868166 39 H 3.868090 3.403710 2.154341 1.083768 2.145890 40 H 3.390888 3.867351 3.388186 2.140582 1.082822 41 H 8.263609 9.056318 8.681612 7.414897 6.433475 42 H 11.915560 12.912062 12.744326 11.544483 10.426101 43 H 11.040595 12.198837 12.305111 11.267307 10.007294 44 H 7.076477 8.228821 8.540152 7.772517 6.544018 45 H 5.409645 6.502958 6.798223 6.086911 4.905629 46 H 6.455112 7.444714 7.324829 6.171644 4.940014 47 H 6.782529 7.941285 8.096769 7.134965 5.820936 48 H 7.837217 8.942216 8.944577 7.837549 6.554447 26 27 28 29 30 26 C 0.000000 27 C 1.392546 0.000000 28 C 2.402431 1.383649 0.000000 29 C 2.823006 2.427165 1.382910 0.000000 30 C 2.441788 2.784347 2.377415 1.389078 0.000000 31 C 1.392726 2.374705 2.713588 2.389429 1.382153 32 H 5.626672 5.614020 6.431029 7.190804 7.201643 33 H 3.164399 3.687109 4.091659 4.081427 3.604983 34 H 3.200467 3.617367 4.999722 5.880608 5.636145 35 H 2.762549 4.037272 4.988986 5.045998 4.093949 36 H 7.308915 8.318913 9.601043 10.029628 9.215494 37 H 8.331102 9.142171 10.508054 11.150660 10.503996 38 H 10.045842 10.630079 12.013258 12.838723 12.368655 39 H 8.149637 8.192451 9.477880 10.607562 10.582339 40 H 5.905515 6.139947 7.478868 8.485106 8.323255 41 H 2.145739 1.081267 2.143892 3.400169 3.865486 42 H 3.905861 3.401537 2.144057 1.083110 2.163091 43 H 3.407290 3.867061 3.375456 2.163436 1.083321 44 H 2.740003 3.988057 4.920445 4.975523 4.040224 45 H 3.460988 4.488530 5.708021 6.129136 5.423398 46 H 3.319636 3.649079 4.727892 5.433604 5.217415 47 H 4.007858 4.724245 5.633848 5.957006 5.405018 48 H 2.671981 3.194701 3.927328 4.236525 3.850413 31 32 33 34 35 31 C 0.000000 32 H 6.467150 0.000000 33 H 3.108119 4.161391 0.000000 34 H 4.434615 5.023914 4.980637 0.000000 35 H 2.827684 7.126790 4.780016 3.483938 0.000000 36 H 7.860729 8.795141 8.574622 5.230569 5.211562 37 H 9.128568 8.391852 9.261242 5.632502 6.806378 38 H 11.022486 9.122417 10.880750 7.017722 8.931529 39 H 9.438127 7.384434 9.494241 5.013232 8.081909 40 H 7.131185 6.481438 7.591430 2.757534 5.633047 41 H 3.363402 5.279848 4.250265 3.182786 4.521193 42 H 3.383799 7.969203 4.845803 6.933389 6.052169 43 H 2.132492 7.987380 4.102616 6.554135 4.562431 44 H 2.800098 5.158675 2.678464 3.644855 2.561436 45 H 4.098931 4.602093 3.784304 2.559374 3.029002 46 H 4.242225 7.415256 6.258072 2.653586 3.060120 47 H 4.428806 8.596314 6.839747 3.881866 2.514205 48 H 3.069551 7.888277 5.749477 3.754689 2.473950 36 37 38 39 40 36 H 0.000000 37 H 2.317361 0.000000 38 H 4.708741 2.456002 0.000000 39 H 6.282523 4.951729 4.298226 0.000000 40 H 4.744172 4.292312 4.950976 2.470227 0.000000 41 H 8.221534 8.814870 10.099601 7.352487 5.457582 42 H 11.090898 12.232923 13.909893 11.583718 9.503451 43 H 9.722930 11.144435 13.113128 11.541752 9.239704 44 H 6.056049 7.086636 9.032458 8.287675 6.108712 45 H 4.864494 5.512446 7.318578 6.657051 4.599845 46 H 5.799112 6.885441 8.468762 6.398776 4.061041 47 H 5.351878 6.963192 8.869540 7.554462 5.163421 48 H 6.692024 8.110845 9.929499 8.105098 5.719336 41 42 43 44 45 41 H 0.000000 42 H 4.282638 0.000000 43 H 4.948306 2.524231 0.000000 44 H 4.478794 5.974626 4.513911 0.000000 45 H 4.571330 7.186896 6.069459 1.770103 0.000000 46 H 3.490839 6.387336 6.050778 4.763353 4.411515 47 H 4.893506 6.870118 5.983214 4.909271 4.829212 48 H 3.557857 5.131589 4.545014 4.418029 4.745102 46 47 48 46 H 0.000000 47 H 1.773201 0.000000 48 H 1.772480 1.768144 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299153 0.0724489 0.0654887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4538630607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000523 0.000009 0.000046 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3133 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 79. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824381 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 -0.000004766 -0.000003975 0.000001614 2 9 0.000003759 0.000007258 -0.000005162 3 9 0.000006802 -0.000001034 -0.000005504 4 8 -0.000001639 -0.000007409 -0.000005074 5 7 -0.000014356 0.000019685 0.000000662 6 7 0.000015680 -0.000001197 -0.000003179 7 7 0.000006014 0.000000074 -0.000001762 8 7 -0.000018653 0.000004363 -0.000005610 9 7 -0.000006878 0.000007657 -0.000007922 10 6 -0.000002285 -0.000006395 0.000008266 11 6 -0.000000882 -0.000012700 0.000009577 12 6 0.000003764 -0.000026615 -0.000007406 13 6 -0.000015774 0.000022928 -0.000008330 14 6 0.000001447 -0.000006298 0.000006255 15 6 0.000005121 0.000008919 0.000007129 16 6 0.000037316 -0.000007924 -0.000001560 17 6 -0.000002631 0.000004528 -0.000001607 18 6 0.000003464 -0.000004929 0.000006505 19 6 0.000011225 -0.000020036 0.000011258 20 6 0.000001898 -0.000001294 0.000000621 21 6 0.000002430 -0.000002726 -0.000014207 22 6 0.000010143 -0.000004119 -0.000009011 23 6 -0.000007754 0.000006798 -0.000000139 24 6 -0.000004817 0.000001083 0.000005150 25 6 -0.000009760 0.000003581 0.000004754 26 6 0.000001370 -0.000005654 0.000006136 27 6 0.000005899 -0.000000241 -0.000003119 28 6 -0.000015975 0.000000769 0.000018658 29 6 0.000005663 0.000003697 -0.000006468 30 6 0.000004204 -0.000000580 -0.000004141 31 6 -0.000007913 -0.000002362 0.000011563 32 1 0.000002287 0.000002118 -0.000001478 33 1 0.000000026 0.000004027 0.000000136 34 1 -0.000004051 0.000004718 -0.000001630 35 1 0.000000645 0.000002873 -0.000000910 36 1 0.000000786 0.000002052 0.000001644 37 1 -0.000002076 0.000000197 0.000000453 38 1 0.000001587 -0.000001691 -0.000000792 39 1 -0.000001879 -0.000000907 0.000001134 40 1 -0.000001653 0.000000555 -0.000002798 41 1 0.000000478 0.000000279 -0.000002353 42 1 -0.000001670 0.000001079 0.000001906 43 1 -0.000000481 0.000001537 -0.000000022 44 1 -0.000001933 0.000005290 -0.000008965 45 1 0.000003953 0.000001877 0.000005102 46 1 -0.000002570 0.000000763 -0.000000891 47 1 -0.000005225 -0.000002405 0.000000684 48 1 -0.000000335 0.000001786 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037316 RMS 0.000007586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016246 RMS 0.000004376 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= -9.87D-08 DEPred=-1.05D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.95D-03 DXMaxT set to 1.01D-01 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00287 0.00321 0.00741 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 0.03136 Eigenvalues --- 0.04391 0.04456 0.04653 0.05115 0.05401 Eigenvalues --- 0.05525 0.05601 0.05935 0.06003 0.06762 Eigenvalues --- 0.06918 0.08202 0.08570 0.09578 0.12701 Eigenvalues --- 0.15434 0.15699 0.15988 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16030 0.16096 0.16508 0.17173 Eigenvalues --- 0.18642 0.19296 0.20575 0.22009 0.22111 Eigenvalues --- 0.22371 0.22919 0.22996 0.23512 0.23646 Eigenvalues --- 0.23912 0.24410 0.24726 0.24943 0.24982 Eigenvalues --- 0.25015 0.25049 0.25189 0.25816 0.26130 Eigenvalues --- 0.26681 0.27903 0.28888 0.29664 0.30305 Eigenvalues --- 0.30903 0.32744 0.33576 0.34550 0.34666 Eigenvalues --- 0.34697 0.34744 0.35037 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 --- 0.38068 0.40138 0.40440 0.42193 0.42799 Eigenvalues --- 0.43352 0.43693 0.44615 0.46084 0.46903 Eigenvalues --- 0.46998 0.47093 0.47243 0.47270 0.47646 Eigenvalues --- 0.48114 0.48566 0.49323 0.50608 0.52372 Eigenvalues --- 0.52566 0.53298 0.54013 0.56049 0.60375 Eigenvalues --- 0.64667 0.65751 1.30111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.63589169D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05120 0.07421 0.02653 -0.13857 -0.02911 RFO-DIIS coefs: -0.03960 0.03773 0.02658 -0.00569 -0.00329 Iteration 1 RMS(Cart)= 0.00036512 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 3.27781 0.00001 0.00002 0.00001 0.00003 3.27784 R2 3.24730 -0.00000 -0.00001 -0.00000 -0.00001 3.24729 R3 2.56429 -0.00000 -0.00000 -0.00001 -0.00001 2.56428 R4 2.54415 0.00001 -0.00000 0.00002 0.00002 2.54417 R5 2.65926 -0.00000 0.00003 -0.00004 -0.00001 2.65925 R6 1.84681 -0.00000 -0.00001 0.00000 -0.00001 1.84680 R7 2.55581 0.00001 -0.00004 0.00006 0.00002 2.55584 R8 2.53900 -0.00001 0.00003 -0.00005 -0.00001 2.53899 R9 2.73852 0.00000 0.00003 -0.00001 0.00002 2.73854 R10 2.48979 -0.00001 -0.00001 -0.00000 -0.00001 2.48978 R11 2.56696 -0.00000 0.00003 -0.00002 0.00001 2.56697 R12 2.49348 0.00000 -0.00004 0.00005 0.00001 2.49348 R13 2.45795 -0.00002 0.00001 -0.00002 -0.00002 2.45793 R14 2.61095 0.00000 -0.00001 0.00002 0.00001 2.61096 R15 2.18718 -0.00001 0.00001 -0.00002 -0.00000 2.18718 R16 2.04291 0.00000 -0.00001 0.00001 0.00000 2.04291 R17 2.04160 0.00000 -0.00001 0.00001 0.00001 2.04161 R18 2.93237 -0.00001 0.00004 -0.00006 -0.00002 2.93234 R19 2.05914 0.00001 -0.00001 0.00002 0.00001 2.05915 R20 2.05843 0.00000 -0.00001 0.00002 0.00001 2.05844 R21 2.95409 -0.00001 0.00006 -0.00005 0.00000 2.95409 R22 2.88275 -0.00001 0.00000 -0.00005 -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 2.84770 R25 2.06305 0.00000 -0.00002 0.00002 -0.00000 2.06305 R26 2.06222 -0.00000 -0.00000 -0.00000 -0.00001 2.06222 R27 2.06327 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 2.78465 -0.00001 0.00002 -0.00003 -0.00001 2.78464 R32 2.70979 0.00001 -0.00002 0.00004 0.00002 2.70981 R33 2.64396 -0.00001 0.00001 -0.00004 -0.00002 2.64394 R34 2.64249 -0.00001 0.00002 -0.00004 -0.00002 2.64246 R35 2.61455 0.00000 0.00000 0.00001 0.00001 2.61456 R36 2.04822 0.00000 -0.00001 0.00001 0.00000 2.04822 R37 2.64233 -0.00001 0.00001 -0.00004 -0.00003 2.64230 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64077 -0.00001 0.00001 -0.00002 -0.00001 2.64076 R40 2.61626 0.00000 0.00000 0.00001 0.00001 2.61627 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 2.61332 -0.00000 0.00001 -0.00001 0.00000 2.61332 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 1.56250 0.00000 -0.00003 0.00004 0.00001 1.56251 A2 1.86280 -0.00001 0.00012 -0.00018 -0.00005 1.86275 A3 1.90974 -0.00000 0.00007 -0.00009 -0.00002 1.90972 A4 2.11320 0.00000 -0.00010 0.00008 -0.00002 2.11318 A5 2.25994 0.00000 0.00003 0.00000 0.00003 2.25998 A6 1.79152 0.00000 -0.00012 0.00014 0.00002 1.79154 A7 1.78798 0.00000 -0.00010 0.00010 0.00000 1.78798 A8 1.96041 0.00000 -0.00003 0.00005 0.00002 1.96043 A9 2.00638 -0.00000 0.00014 -0.00016 -0.00002 2.00636 A10 2.12459 0.00001 -0.00008 0.00011 0.00003 2.12463 A11 2.15219 -0.00000 -0.00007 0.00005 -0.00002 2.15217 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 1.96768 A16 1.89741 -0.00000 0.00004 -0.00007 -0.00003 1.89738 A17 1.85717 -0.00001 -0.00003 -0.00003 -0.00006 1.85711 A18 1.92689 -0.00001 0.00003 -0.00005 -0.00003 1.92686 A19 1.91592 -0.00000 -0.00004 0.00005 0.00002 1.91594 A20 1.89643 0.00000 -0.00004 0.00006 0.00003 1.89645 A21 1.91517 0.00001 -0.00001 0.00002 0.00001 1.91518 A22 1.92460 -0.00001 -0.00004 -0.00006 -0.00009 1.92451 A23 1.86992 -0.00001 0.00002 -0.00008 -0.00006 1.86985 A24 1.91189 -0.00001 0.00002 -0.00002 0.00000 1.91189 A25 1.91403 0.00000 -0.00000 0.00006 0.00006 1.91409 A26 1.92786 0.00001 0.00001 0.00006 0.00008 1.92793 A27 1.94765 0.00000 -0.00001 0.00001 -0.00001 1.94765 A28 1.93269 -0.00000 -0.00013 0.00012 -0.00001 1.93269 A29 1.88248 -0.00000 0.00010 -0.00010 -0.00000 1.88247 A30 1.90810 -0.00000 0.00007 -0.00005 0.00002 1.90812 A31 1.90144 -0.00000 0.00000 -0.00001 -0.00001 1.90143 A32 1.89021 0.00000 -0.00002 0.00003 0.00001 1.89021 A33 1.92383 0.00000 0.00006 -0.00002 0.00003 1.92386 A34 1.92584 0.00000 -0.00002 0.00002 -0.00000 1.92584 A35 1.93360 -0.00000 -0.00003 0.00000 -0.00003 1.93356 A36 1.89594 -0.00000 0.00000 -0.00000 0.00000 1.89594 A37 1.89559 0.00000 0.00001 -0.00001 0.00001 1.89559 A38 1.88809 0.00000 -0.00002 0.00001 -0.00000 1.88808 A39 1.98332 -0.00000 0.00004 -0.00006 -0.00002 1.98331 A40 2.14213 -0.00001 -0.00002 -0.00006 -0.00007 2.14206 A41 2.15735 0.00001 -0.00002 0.00011 0.00009 2.15744 A42 1.92820 -0.00000 0.00003 -0.00003 0.00000 1.92820 A43 2.10940 0.00000 -0.00002 0.00002 0.00001 2.10941 A44 2.24537 0.00000 -0.00001 0.00001 -0.00001 2.24537 A45 1.99026 -0.00000 0.00000 -0.00001 -0.00001 1.99025 A46 2.08639 -0.00000 0.00000 -0.00000 0.00000 2.08640 A47 2.20646 0.00000 -0.00000 0.00001 0.00000 2.20647 A48 2.11242 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 2.07674 A51 2.10756 0.00000 -0.00000 0.00001 0.00001 2.10757 A52 2.09802 -0.00000 0.00000 -0.00001 -0.00000 2.09801 A53 2.07748 -0.00000 -0.00000 0.00000 -0.00000 2.07748 A54 2.08945 0.00000 -0.00001 0.00002 0.00001 2.08947 A55 2.09928 -0.00000 -0.00001 0.00001 0.00000 2.09928 A56 2.09442 -0.00000 0.00002 -0.00003 -0.00001 2.09441 A57 2.09318 0.00000 -0.00001 0.00002 0.00001 2.09319 A58 2.09437 0.00000 -0.00001 0.00002 0.00001 2.09438 A59 2.09563 -0.00001 0.00002 -0.00005 -0.00002 2.09561 A60 2.08960 0.00000 -0.00002 0.00003 0.00001 2.08961 A61 2.09413 -0.00000 0.00002 -0.00003 -0.00001 2.09412 A62 2.09944 -0.00000 -0.00000 0.00000 0.00000 2.09945 A63 2.10734 0.00000 0.00001 -0.00000 0.00001 2.10734 A64 2.08385 -0.00000 -0.00001 -0.00001 -0.00002 2.08383 A65 2.09197 0.00000 0.00000 0.00001 0.00001 2.09199 A66 2.10604 -0.00001 -0.00001 -0.00003 -0.00004 2.10599 A67 2.13519 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 2.09176 A70 2.09063 0.00000 0.00001 0.00001 0.00002 2.09065 A71 2.10080 -0.00000 -0.00002 -0.00000 -0.00002 2.10077 A72 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07464 -0.00000 0.00002 -0.00002 -0.00001 2.07463 A74 2.14051 0.00001 -0.00002 0.00003 0.00001 2.14052 A75 2.06139 -0.00000 0.00001 -0.00002 -0.00001 2.06138 A76 2.09963 0.00000 -0.00001 0.00002 0.00001 2.09965 A77 2.12216 0.00000 -0.00000 0.00000 -0.00000 2.12216 A78 2.07930 0.00000 -0.00001 0.00002 0.00001 2.07931 A79 2.12245 -0.00000 -0.00000 -0.00001 -0.00001 2.12244 A80 2.08144 -0.00000 0.00001 -0.00001 -0.00000 2.08144 A81 2.07795 0.00001 0.00000 0.00003 0.00003 2.07799 A82 2.05367 -0.00001 -0.00001 -0.00001 -0.00002 2.05365 A83 2.15156 -0.00000 0.00001 -0.00002 -0.00001 2.15154 A84 3.14145 -0.00000 -0.00007 0.00004 -0.00004 3.14142 A85 3.14200 -0.00001 -0.00001 -0.00011 -0.00013 3.14188 D1 0.00031 0.00000 -0.00001 0.00008 0.00007 0.00038 D2 3.11343 0.00000 0.00005 0.00000 0.00006 3.11349 D3 0.00688 -0.00000 -0.00002 -0.00004 -0.00006 0.00682 D4 -3.11445 -0.00000 0.00002 -0.00009 -0.00008 -3.11452 D5 1.27140 -0.00000 -0.00010 -0.00008 -0.00018 1.27121 D6 -0.83612 0.00000 -0.00010 -0.00004 -0.00014 -0.83626 D7 -2.93492 -0.00000 -0.00010 -0.00004 -0.00014 -2.93506 D8 0.00091 0.00000 0.00002 0.00003 0.00005 0.00096 D9 3.11834 -0.00000 0.00005 -0.00010 -0.00005 3.11829 D10 -0.00147 -0.00000 -0.00001 -0.00002 -0.00003 -0.00150 D11 -3.13406 0.00000 0.00008 -0.00004 0.00003 -3.13402 D12 -3.11625 0.00000 -0.00004 0.00012 0.00008 -3.11617 D13 0.03435 0.00000 0.00005 0.00010 0.00015 0.03450 D14 -1.56001 0.00000 0.00027 0.00012 0.00039 -1.55962 D15 2.58072 0.00000 0.00019 0.00021 0.00040 2.58111 D16 0.54108 0.00000 0.00023 0.00018 0.00041 0.54149 D17 1.55206 0.00000 0.00031 -0.00004 0.00026 1.55232 D18 -0.59040 0.00000 0.00022 0.00005 0.00027 -0.59013 D19 -2.63004 0.00000 0.00026 0.00002 0.00028 -2.62975 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 -0.00076 0.00000 0.00002 0.00002 0.00004 -0.00072 D23 -3.13513 0.00000 -0.00003 0.00004 0.00000 -3.13513 D24 0.00131 -0.00000 -0.00001 0.00001 -0.00000 0.00131 D25 3.13350 -0.00000 -0.00010 0.00002 -0.00007 3.13343 D26 -0.00740 -0.00000 0.00004 -0.00010 -0.00006 -0.00746 D27 -3.12024 -0.00000 -0.00003 -0.00002 -0.00004 -3.12029 D28 0.01304 0.00000 -0.00005 0.00007 0.00001 0.01305 D29 -3.14062 0.00000 -0.00004 0.00008 0.00003 -3.14058 D30 0.92702 0.00000 -0.00034 0.00002 -0.00032 0.92670 D31 3.04221 -0.00001 -0.00038 -0.00005 -0.00043 3.04178 D32 -1.12248 0.00000 -0.00035 0.00006 -0.00029 -1.12277 D33 3.05290 0.00000 -0.00024 -0.00009 -0.00033 3.05257 D34 -1.11510 -0.00001 -0.00028 -0.00015 -0.00043 -1.11553 D35 1.00340 0.00000 -0.00026 -0.00004 -0.00030 1.00310 D36 -1.14001 0.00000 -0.00030 -0.00001 -0.00030 -1.14031 D37 0.97518 -0.00001 -0.00033 -0.00007 -0.00041 0.97477 D38 3.09367 0.00000 -0.00031 0.00004 -0.00027 3.09340 D39 -1.05506 0.00000 -0.00001 0.00000 -0.00001 -1.05507 D40 1.07481 -0.00000 -0.00002 0.00003 0.00001 1.07482 D41 3.14025 0.00000 -0.00007 0.00008 0.00001 3.14026 D42 3.11865 0.00000 0.00002 0.00002 0.00003 3.11868 D43 -1.03467 0.00000 0.00000 0.00004 0.00005 -1.03462 D44 1.03077 0.00000 -0.00004 0.00009 0.00005 1.03082 D45 1.00851 -0.00000 -0.00000 -0.00009 -0.00010 1.00841 D46 3.13838 -0.00001 -0.00002 -0.00006 -0.00008 3.13830 D47 -1.07936 -0.00000 -0.00006 -0.00002 -0.00008 -1.07944 D48 -0.00998 -0.00000 0.00002 -0.00005 -0.00003 -0.01000 D49 -3.13612 -0.00000 0.00002 -0.00002 0.00000 -3.13612 D50 2.06762 0.00000 0.00001 -0.00003 -0.00002 2.06761 D51 -1.05852 0.00000 0.00001 0.00000 0.00002 -1.05850 D52 -2.10670 0.00000 0.00004 0.00003 0.00008 -2.10662 D53 1.05034 0.00001 0.00005 0.00006 0.00011 1.05045 D54 1.00358 -0.00000 0.00006 0.00005 0.00011 1.00370 D55 3.09763 -0.00000 0.00009 0.00005 0.00013 3.09776 D56 -1.09502 -0.00000 0.00003 0.00007 0.00010 -1.09491 D57 -1.14040 0.00000 0.00019 -0.00008 0.00011 -1.14029 D58 0.95365 0.00000 0.00021 -0.00008 0.00013 0.95378 D59 3.04419 0.00000 0.00016 -0.00006 0.00010 3.04429 D60 3.08021 -0.00000 0.00018 -0.00008 0.00010 3.08031 D61 -1.10893 -0.00000 0.00020 -0.00008 0.00012 -1.10881 D62 0.98162 -0.00000 0.00015 -0.00006 0.00009 0.98170 D63 2.38638 0.00000 -0.00005 0.00004 -0.00001 2.38637 D64 -0.78653 0.00000 0.00001 -0.00005 -0.00003 -0.78656 D65 -1.74394 0.00000 -0.00011 0.00010 -0.00001 -1.74395 D66 1.36634 0.00000 -0.00004 0.00001 -0.00003 1.36631 D67 0.32564 0.00000 -0.00008 0.00007 -0.00001 0.32564 D68 -2.84726 0.00000 -0.00001 -0.00001 -0.00003 -2.84729 D69 -0.01253 0.00000 0.00004 -0.00000 0.00004 -0.01249 D70 -3.14109 0.00000 0.00003 -0.00002 0.00002 -3.14107 D71 3.10678 0.00000 0.00001 0.00005 0.00006 3.10684 D72 -0.02177 0.00000 -0.00000 0.00004 0.00003 -0.02174 D73 2.84344 0.00000 0.00010 0.00012 0.00022 2.84366 D74 -0.29984 0.00000 0.00010 0.00013 0.00023 -0.29962 D75 -0.31184 0.00000 0.00011 0.00013 0.00025 -0.31159 D76 2.82806 0.00000 0.00011 0.00014 0.00025 2.82831 D77 3.12961 0.00000 -0.00000 0.00002 0.00002 3.12963 D78 -0.02956 0.00000 0.00002 0.00000 0.00002 -0.02954 D79 -0.01030 0.00000 -0.00000 0.00002 0.00002 -0.01029 D80 3.11371 0.00000 0.00002 -0.00001 0.00002 3.11373 D81 -3.13282 -0.00000 0.00000 -0.00002 -0.00002 -3.13283 D82 0.00085 -0.00000 -0.00000 -0.00000 -0.00001 0.00084 D83 0.00712 -0.00000 0.00000 -0.00001 -0.00001 0.00711 D84 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D85 0.00659 -0.00000 0.00000 -0.00001 -0.00001 0.00658 D86 3.13915 -0.00000 0.00001 -0.00002 -0.00001 3.13915 D87 -3.11763 -0.00000 -0.00002 0.00001 -0.00001 -3.11764 D88 0.01494 0.00000 -0.00002 0.00001 -0.00001 0.01493 D89 3.13851 0.00000 -0.00001 0.00000 -0.00000 3.13851 D90 0.00041 0.00000 -0.00000 0.00001 0.00000 0.00041 D91 0.00592 0.00000 -0.00001 0.00001 -0.00001 0.00592 D92 -3.13218 0.00000 -0.00001 0.00001 -0.00000 -3.13218 D93 3.14154 -0.00000 0.00001 0.00000 0.00001 3.14155 D94 0.00334 -0.00000 0.00001 -0.00000 0.00001 0.00335 D95 -0.00354 -0.00000 0.00001 -0.00000 0.00000 -0.00354 D96 3.14145 -0.00000 0.00001 -0.00001 -0.00000 3.14145 D97 -0.00028 0.00000 -0.00000 0.00001 0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D99 3.13790 0.00000 -0.00000 0.00001 0.00001 3.13791 D100 0.00427 -0.00000 0.00000 -0.00001 -0.00001 0.00427 D101 -3.12675 0.00000 0.00001 0.00002 0.00003 -3.12672 D102 0.01492 0.00000 0.00004 -0.00001 0.00003 0.01495 D103 0.00020 -0.00000 0.00000 -0.00001 -0.00000 0.00019 D104 -3.14132 -0.00000 0.00004 -0.00004 0.00000 -3.14132 D105 -0.01166 0.00000 0.00008 -0.00004 0.00004 -0.01161 D106 3.12680 -0.00000 -0.00001 -0.00000 -0.00001 3.12678 D107 -3.13834 0.00000 0.00008 -0.00001 0.00007 -3.13826 D108 0.00011 0.00000 -0.00001 0.00003 0.00002 0.00013 D109 3.14090 -0.00000 0.00001 -0.00003 -0.00002 3.14089 D110 -0.00038 0.00000 -0.00001 0.00001 -0.00000 -0.00038 D111 -0.00077 -0.00000 -0.00002 0.00000 -0.00002 -0.00079 D112 3.14114 0.00000 -0.00005 0.00004 -0.00001 3.14113 D113 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D114 0.00048 0.00000 -0.00003 0.00004 0.00001 0.00049 D115 0.00023 -0.00000 0.00003 -0.00003 0.00000 0.00024 D116 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 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 0.00060 D121 3.13824 -0.00000 -0.00007 -0.00001 -0.00008 3.13816 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 0.002198 0.000006 NO RMS Displacement 0.000365 0.000004 NO Predicted change in Energy=-1.811523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977958 7.926732 6.673744 2 9 0 -1.989514 10.819074 2.821428 3 9 0 2.367817 9.376200 -0.054670 4 8 0 1.084440 8.418727 4.470029 5 7 0 1.125654 11.197569 5.089415 6 7 0 2.142687 10.918698 5.936235 7 7 0 2.702319 12.622837 4.567265 8 7 0 -0.492339 7.381453 6.489889 9 7 0 3.769358 4.254442 11.989870 10 6 0 3.059954 11.796634 5.584465 11 6 0 1.480500 12.212868 4.284156 12 6 0 -0.102090 10.428118 5.115832 13 6 0 -0.055201 9.191485 4.179667 14 6 0 -1.351199 8.339188 4.373813 15 6 0 -1.368676 7.117798 3.443983 16 6 0 -1.478352 7.879610 5.803315 17 6 0 -2.193712 7.228990 8.034254 18 6 0 -0.874457 7.012845 7.765466 19 6 0 2.985457 4.722309 11.278400 20 6 0 0.121093 6.429851 8.682203 21 6 0 -0.114098 6.371900 10.060189 22 6 0 0.818581 5.810504 10.914119 23 6 0 2.013952 5.301724 10.397083 24 6 0 2.264189 5.361236 9.023530 25 6 0 1.322255 5.921811 8.177788 26 6 0 0.069726 9.649416 2.729934 27 6 0 1.178973 9.295040 1.966268 28 6 0 1.283480 9.734389 0.658406 29 6 0 0.320630 10.524732 0.057807 30 6 0 -0.791254 10.885514 0.808189 31 6 0 -0.893072 10.445645 2.114529 32 1 0 4.018284 11.848051 6.082111 33 1 0 0.825814 12.618000 3.526226 34 1 0 0.912644 7.973616 5.322935 35 1 0 -2.207790 8.974532 4.140499 36 1 0 -2.743921 7.003331 8.934932 37 1 0 -1.026943 6.783143 10.475370 38 1 0 0.629480 5.771687 11.980423 39 1 0 3.191226 4.966591 8.624281 40 1 0 1.510774 5.962608 7.112281 41 1 0 1.954020 8.677695 2.399081 42 1 0 0.441033 10.847202 -0.969151 43 1 0 -1.579749 11.502370 0.394247 44 1 0 -0.929949 11.081252 4.841214 45 1 0 -0.240425 10.104844 6.146793 46 1 0 -0.486490 6.499176 3.617013 47 1 0 -2.259603 6.513862 3.627387 48 1 0 -1.376908 7.427709 2.397723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917622 0.000000 3 F 8.714920 5.416655 0.000000 4 O 4.647742 4.234234 4.799657 0.000000 5 N 5.481615 3.871859 5.596603 2.847332 0.000000 6 N 5.976353 5.175619 6.190390 3.085369 1.352491 7 N 7.665259 5.321166 5.658165 4.505721 2.188584 8 N 2.551360 5.245606 7.415575 2.764417 4.375154 9 N 9.342012 12.661727 13.163118 9.005447 10.139648 10 C 7.253900 5.838418 6.175548 4.068769 2.084579 11 C 6.630154 4.015374 5.259223 3.819282 1.343573 12 C 4.117602 2.996582 5.825895 2.421274 1.449175 13 C 4.045063 2.869742 4.882084 1.407212 2.499287 14 C 2.847130 2.994525 5.875197 2.438836 3.849315 15 C 3.698042 3.804268 5.594849 2.960231 5.057041 16 C 1.734556 4.218221 7.165807 2.938742 4.277775 17 C 1.718392 6.332768 9.531461 4.986528 5.953141 18 C 2.540033 6.338315 8.789329 4.083343 5.354774 19 C 8.187399 11.551678 12.266974 7.976923 9.148300 20 C 3.984807 7.620278 9.490084 4.756688 6.053793 21 C 4.699703 8.700241 10.839561 6.072552 7.037944 22 C 6.072307 9.922843 11.637382 6.956997 7.939895 23 C 6.758187 10.191145 11.223445 6.760893 7.982569 24 C 6.291532 9.292365 9.926953 5.610208 7.129958 25 C 4.977318 7.977568 8.988847 4.476452 6.116398 26 C 5.273486 2.370008 3.620758 2.360544 3.013124 27 C 6.427494 3.618464 2.346088 2.654370 3.657391 28 C 7.590242 4.070343 1.346315 4.037208 4.669009 29 C 7.835874 3.614001 2.350053 4.948370 5.139831 30 C 6.923930 2.343794 3.605868 4.797117 4.701150 31 C 5.610536 1.356959 4.059869 3.683386 3.672955 32 H 8.042026 6.912632 6.818663 4.792339 3.126640 33 H 6.810547 3.414520 5.070489 4.311791 2.133328 34 H 4.118697 4.772493 5.744860 0.977286 3.239410 35 H 2.847521 2.278141 6.220688 3.355039 4.117545 36 H 2.453653 7.245962 10.610058 6.049385 6.881370 37 H 4.423417 8.706211 11.363542 6.572457 7.288987 38 H 6.768949 10.780651 12.682972 7.976204 8.784781 39 H 7.115186 9.734717 9.769690 5.797724 7.455666 40 H 4.919229 7.365372 7.984506 3.632600 5.625400 41 H 6.569711 4.507254 2.584576 2.260986 3.778075 42 H 8.867497 4.502981 2.590872 5.991339 6.107183 43 H 7.360180 2.554605 4.506152 5.763571 5.427404 44 H 4.183719 2.295855 6.144277 3.359253 2.073798 45 H 3.537787 3.824590 6.766978 2.722094 2.044081 46 H 4.193917 4.642581 5.468601 2.623001 5.180915 47 H 3.434025 4.388322 6.569897 3.939693 5.961091 48 H 4.593119 3.472199 4.881989 3.366720 5.264966 6 7 8 9 10 6 N 0.000000 7 N 2.256403 0.000000 8 N 4.445447 6.432295 0.000000 9 N 9.149036 11.236710 7.628240 0.000000 10 C 1.317533 1.358384 5.738676 9.920541 0.000000 11 C 2.200621 1.319495 5.665679 11.311651 2.087757 12 C 2.439827 3.603113 3.364892 10.017724 3.477208 13 C 3.301441 4.419086 2.967226 10.000046 4.297029 14 C 4.615439 5.900684 2.476424 10.045376 5.733924 15 C 5.743504 6.938315 3.180412 10.374507 6.788663 16 C 4.729234 6.442362 1.300680 8.885593 5.998934 17 C 6.067947 8.067509 2.302820 7.749390 7.380098 18 C 5.263547 7.381993 1.381659 6.857069 6.566658 19 C 8.224611 10.370045 6.488139 1.157407 9.081439 20 C 5.637103 7.870738 2.467405 5.383577 6.858225 21 C 6.540141 8.785136 3.729518 4.825819 7.715857 22 C 7.254393 9.499415 4.874444 3.505090 8.322423 23 C 7.173990 9.383992 5.086544 2.591374 8.151029 24 C 6.358579 8.531183 4.254298 3.505667 7.339943 25 C 5.537739 7.735903 2.876162 4.827049 6.652704 26 C 4.023508 4.375793 4.426831 11.337523 4.658365 27 C 4.396095 4.489989 5.188280 11.514788 4.784079 28 C 5.476889 5.063143 6.534220 12.830101 5.628035 29 C 6.166930 5.514499 7.205054 13.913461 6.298062 30 C 5.908128 5.417933 6.682029 13.776803 6.202802 31 C 4.903576 4.866510 5.356645 12.553550 5.430658 32 H 2.098294 2.151002 6.361014 9.624265 1.081060 33 H 3.229540 2.145940 6.159728 12.257521 3.146803 34 H 3.250023 5.038772 1.920003 8.151141 4.392586 35 H 5.092259 6.132000 3.316671 10.937009 6.148042 36 H 6.942710 8.961969 3.345271 7.701418 8.239318 37 H 6.910363 9.105773 4.065444 5.629613 8.109178 38 H 8.081690 10.304844 5.830591 3.487255 9.116769 39 H 6.614575 8.678508 4.894470 3.488350 7.477112 40 H 5.132761 7.228799 2.532381 5.640027 6.226560 41 H 4.191557 4.563454 4.939597 10.716523 4.593206 42 H 7.112321 6.238446 8.277674 14.915712 7.121099 43 H 6.701555 6.083225 7.437827 14.683456 6.967912 44 H 3.265975 3.955364 4.074082 10.944958 4.121107 45 H 2.527037 4.182695 2.756453 9.189511 3.751116 46 H 5.641236 6.969269 3.005306 9.656905 6.671672 47 H 6.641801 7.926135 3.474170 10.553885 7.748260 48 H 6.090618 6.952435 4.186935 11.338561 6.994897 11 12 13 14 15 11 C 0.000000 12 C 2.526184 0.000000 13 C 3.390877 1.551730 0.000000 14 C 4.799161 2.544503 1.563238 0.000000 15 C 5.897748 3.918870 2.562543 1.535149 0.000000 16 C 5.462580 2.976849 2.526383 1.506936 2.481700 17 C 7.238929 4.809001 4.825190 3.916784 4.665151 18 C 6.686223 4.391037 4.274998 3.672843 4.350917 19 C 10.358225 8.947986 8.922508 8.919738 9.277658 20 C 7.391488 5.362365 5.284935 4.937149 5.489229 21 C 8.367927 6.395289 6.521815 6.142923 6.775286 22 C 9.240390 7.469279 7.585999 7.340149 7.892784 23 C 9.242097 7.658274 7.620230 7.538581 7.942663 24 C 8.367836 6.822219 6.596468 6.599931 6.885823 25 C 7.400190 5.631265 5.345384 5.240352 5.574980 26 C 3.313182 2.515632 1.525461 2.537333 2.997992 27 C 3.738615 3.583956 2.536344 3.621007 3.662587 28 C 4.396332 4.719079 3.806059 4.763650 4.651873 29 C 4.696502 5.076578 4.348394 5.118547 5.091871 30 C 4.359482 4.386336 3.844264 4.417124 4.634276 31 C 3.669360 3.103833 2.557292 3.122724 3.614999 32 H 3.131466 4.464010 5.222060 6.637902 7.639002 33 H 1.080372 2.860670 3.597801 4.875040 5.922396 34 H 4.401452 2.664049 1.930542 2.481825 3.076899 35 H 4.910288 2.738276 2.163848 1.091717 2.153302 36 H 8.161784 5.770093 5.884708 4.952575 5.661706 37 H 8.608153 6.547201 6.810306 6.305189 7.047636 38 H 10.072019 8.327074 8.544917 8.268958 8.869918 39 H 8.618109 7.278972 6.938560 7.076335 7.228823 40 H 6.860391 5.150527 4.634453 4.619332 4.804384 41 H 4.034250 3.830444 2.733393 3.865052 3.816466 42 H 5.526552 6.123531 5.431204 6.168428 6.054689 43 H 5.000132 5.062692 4.689758 5.088703 5.345083 44 H 2.720502 1.089656 2.184959 2.813330 4.225364 45 H 3.297690 1.089277 2.176722 2.737667 4.183369 46 H 6.079507 4.222654 2.784083 2.169358 1.091277 47 H 6.848240 4.710811 3.511989 2.171213 1.091846 48 H 5.883974 4.244494 2.834279 2.176325 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431488 0.000000 18 C 2.228454 1.363599 0.000000 19 C 7.737616 6.605432 5.699666 0.000000 20 C 3.598337 2.533138 1.473570 4.226170 0.000000 21 C 4.717558 3.027179 2.500942 3.716508 1.399113 22 C 5.973058 4.402231 3.771739 2.451983 2.418993 23 C 6.320158 5.196322 4.265706 1.433968 2.792203 24 C 5.542436 4.933564 3.763194 2.452121 2.418946 25 C 4.161070 3.753845 2.487149 3.717370 1.398331 26 C 3.869681 6.254392 5.761906 10.288544 6.767403 27 C 4.877269 7.243205 6.561683 10.530388 7.377819 28 C 6.126827 8.530593 7.910360 11.866000 8.755138 29 C 6.576008 8.989302 8.553923 12.910117 9.549245 30 C 5.870166 8.219067 7.962926 12.722970 9.093152 31 C 4.531472 6.861609 6.611925 11.479378 7.764631 32 H 6.785224 7.983450 7.081794 8.879434 7.162783 33 H 5.739918 7.647305 7.230480 11.273961 8.085414 34 H 2.440587 4.189888 3.175337 7.094724 3.780800 35 H 2.120351 4.267135 4.332017 9.798002 5.703172 36 H 3.489492 1.079293 2.205139 6.597020 2.932756 37 H 4.820177 2.742112 2.723893 4.581621 2.158298 38 H 6.858787 5.066202 4.644154 2.672949 3.401454 39 H 6.184536 5.870617 4.631900 2.673268 3.401500 40 H 3.784596 4.022061 2.686814 4.590161 2.148065 41 H 4.899687 7.145460 6.290476 9.775032 6.920264 42 H 7.639172 10.054583 9.629452 13.928062 10.619040 43 H 6.510967 8.775444 8.659569 13.611580 9.864762 44 H 3.387757 5.160670 5.010615 9.859205 6.123187 45 H 2.569457 3.955803 3.547190 8.106256 4.479350 46 H 2.769351 4.791582 4.198099 8.597006 5.101972 47 H 2.685197 4.465000 4.392188 9.447662 5.588018 48 H 3.436941 5.698872 5.407146 10.257478 6.537157 21 22 23 24 25 21 C 0.000000 22 C 1.383565 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784305 2.421973 1.397429 0.000000 25 C 2.410213 2.784526 2.405873 1.384472 0.000000 26 C 8.031720 9.070772 9.025941 7.925497 6.718852 27 C 8.702203 9.609158 9.366024 8.152144 7.069808 28 C 10.082315 10.990571 10.724921 9.490076 8.430798 29 C 10.838941 11.846156 11.706741 10.527265 9.387451 30 C 10.316528 11.422658 11.445295 10.360753 9.133250 31 C 8.963019 10.091931 10.174057 9.140777 7.882631 32 H 7.930316 8.368893 8.092634 7.335364 6.839646 33 H 9.087896 10.046044 10.106841 9.216827 8.168380 34 H 5.105023 5.995768 5.839423 4.727114 3.539473 35 H 6.797055 8.065477 8.393895 7.543108 6.170901 36 H 2.929313 4.246344 5.260296 5.271194 4.275131 37 H 1.083874 2.131780 3.383456 3.867972 3.396986 38 H 2.144869 1.083637 2.155131 3.403521 3.868140 39 H 3.868061 3.403674 2.154325 1.083764 2.145892 40 H 3.390854 3.867329 3.388197 2.140596 1.082824 41 H 8.263557 9.056262 8.681521 7.414744 6.433310 42 H 11.915655 12.912125 12.744320 11.544410 10.426050 43 H 11.040846 12.199058 12.305260 11.267382 10.007386 44 H 7.076814 8.229114 8.540327 7.772571 6.544080 45 H 5.409759 6.503095 6.798319 6.086914 4.905576 46 H 6.455183 7.444812 7.324988 6.171836 4.940200 47 H 6.782646 7.941435 8.096996 7.135236 5.821201 48 H 7.837270 8.942289 8.944692 7.837679 6.554568 26 27 28 29 30 26 C 0.000000 27 C 1.392550 0.000000 28 C 2.402425 1.383637 0.000000 29 C 2.823012 2.427162 1.382910 0.000000 30 C 2.441788 2.784339 2.377403 1.389073 0.000000 31 C 1.392726 2.374709 2.713588 2.389442 1.382163 32 H 5.626917 5.614242 6.431430 7.191388 7.202248 33 H 3.165161 3.687852 4.092562 4.082513 3.606126 34 H 3.200386 3.617224 4.999567 5.880498 5.636076 35 H 2.762651 4.037346 4.989120 5.046227 4.094230 36 H 7.308924 8.318852 9.601016 10.029711 9.215650 37 H 8.331265 9.142238 10.508125 11.150832 10.504255 38 H 10.045977 10.630111 12.013275 12.838832 12.368853 39 H 8.149597 8.192300 9.477687 10.607438 10.582301 40 H 5.905433 6.139760 7.478670 8.484989 8.323216 41 H 2.145756 1.081268 2.143869 3.400158 3.865479 42 H 3.905867 3.401536 2.144064 1.083110 2.163085 43 H 3.407292 3.867053 3.375443 2.163426 1.083321 44 H 2.739892 3.987909 4.920284 4.975405 4.040154 45 H 3.461002 4.488570 5.708057 6.129180 5.423426 46 H 3.319683 3.649053 4.727870 5.433645 5.217503 47 H 4.007854 4.724201 5.633833 5.957062 5.405115 48 H 2.671908 3.194621 3.927296 4.236555 3.850457 31 32 33 34 35 31 C 0.000000 32 H 6.467601 0.000000 33 H 3.109113 4.161398 0.000000 34 H 4.434570 5.023206 4.980563 0.000000 35 H 2.827934 7.126777 4.780684 3.483833 0.000000 36 H 7.860857 8.794164 8.574475 5.230530 5.211493 37 H 9.128828 8.390967 9.261148 5.632655 6.806406 38 H 11.022700 9.121199 10.880441 7.017892 8.931558 39 H 9.438136 7.382489 9.493651 5.013285 8.081910 40 H 7.131173 6.479761 7.590995 2.757476 5.633018 41 H 3.363414 5.279872 4.250801 3.182627 4.521207 42 H 3.383810 7.969863 4.846875 6.933272 6.052411 43 H 2.132501 7.988070 4.103737 6.554090 4.562763 44 H 2.800030 5.158761 2.678337 3.644805 2.561668 45 H 4.098933 4.602125 3.784203 2.559383 3.028753 46 H 4.242333 7.414861 6.258626 2.653624 3.060115 47 H 4.428890 8.595994 6.840361 3.881870 2.514134 48 H 3.069566 7.888107 5.750185 3.754588 2.473923 36 37 38 39 40 36 H 0.000000 37 H 2.317206 0.000000 38 H 4.708694 2.456007 0.000000 39 H 6.282578 4.951701 4.298187 0.000000 40 H 4.744216 4.292278 4.950952 2.470245 0.000000 41 H 8.221405 8.814869 10.099574 7.352285 5.457328 42 H 11.090994 12.233094 13.909991 11.583570 9.503324 43 H 9.723165 11.144762 13.113386 11.541753 9.239712 44 H 6.056275 7.087091 9.032807 8.287627 6.108633 45 H 4.864216 5.512611 7.318758 6.657013 4.599672 46 H 5.799175 6.885476 8.468840 6.398995 4.061264 47 H 5.352026 6.963249 8.869658 7.554769 5.163731 48 H 6.692079 8.110877 9.929559 8.105244 5.719466 41 42 43 44 45 41 H 0.000000 42 H 4.282625 0.000000 43 H 4.948300 2.524215 0.000000 44 H 4.478658 5.974506 4.513878 0.000000 45 H 4.571399 7.186943 6.069485 1.770128 0.000000 46 H 3.490759 6.387373 6.050900 4.763481 4.411483 47 H 4.893417 6.870185 5.983361 4.909420 4.829042 48 H 3.557745 5.131636 4.545099 4.418008 4.744911 46 47 48 46 H 0.000000 47 H 1.773205 0.000000 48 H 1.772481 1.768146 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299101 0.0724514 0.0654896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4504558469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000090 -0.000075 0.000083 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 4.45D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2581 463. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824382 A.U. after 6 cycles NFock= 6 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 -0.000004282 0.000002232 0.000002237 2 9 0.000003476 -0.000002052 0.000002267 3 9 0.000003491 -0.000000603 -0.000003536 4 8 0.000003556 -0.000009333 0.000006549 5 7 -0.000000679 0.000004986 -0.000002989 6 7 0.000004655 -0.000003699 0.000008174 7 7 0.000000521 0.000001961 -0.000000206 8 7 -0.000007958 0.000008200 -0.000006784 9 7 -0.000005463 0.000001568 -0.000007216 10 6 -0.000006220 -0.000004425 -0.000006541 11 6 -0.000001795 -0.000005034 0.000004694 12 6 0.000003832 -0.000008604 -0.000001418 13 6 -0.000005032 0.000007393 -0.000003326 14 6 0.000006799 0.000006018 0.000002890 15 6 -0.000004717 0.000002276 0.000001545 16 6 0.000011937 -0.000010976 0.000004092 17 6 -0.000002360 0.000001226 -0.000002551 18 6 0.000001819 -0.000002044 0.000002805 19 6 0.000006038 -0.000007257 0.000008085 20 6 0.000000227 0.000000104 -0.000001964 21 6 0.000000956 -0.000002519 -0.000001219 22 6 -0.000001656 0.000000583 -0.000005033 23 6 -0.000000757 -0.000000270 -0.000002140 24 6 -0.000005505 0.000001621 -0.000002396 25 6 0.000001900 -0.000001044 0.000000648 26 6 -0.000002034 0.000004781 0.000000325 27 6 0.000006121 -0.000002360 -0.000002754 28 6 -0.000009674 0.000002271 0.000007443 29 6 0.000003756 0.000001936 -0.000004963 30 6 0.000002791 -0.000000581 0.000000991 31 6 -0.000001954 0.000004664 0.000002648 32 1 0.000000772 -0.000000407 -0.000000246 33 1 0.000001704 0.000001947 -0.000001194 34 1 0.000005200 -0.000002807 0.000003041 35 1 -0.000002993 0.000005541 -0.000000135 36 1 -0.000000164 0.000000573 0.000000377 37 1 -0.000000478 -0.000000521 0.000001601 38 1 -0.000000492 -0.000001236 0.000000804 39 1 0.000000541 -0.000001873 -0.000001484 40 1 0.000000678 -0.000000911 -0.000000972 41 1 -0.000002143 0.000002268 -0.000001558 42 1 -0.000000939 0.000000894 0.000001470 43 1 -0.000001066 0.000001595 0.000000984 44 1 -0.000000287 0.000002438 -0.000003923 45 1 -0.000001240 0.000001114 0.000002330 46 1 -0.000000086 0.000001108 0.000000026 47 1 -0.000000595 0.000000024 -0.000000099 48 1 -0.000000201 -0.000000764 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011937 RMS 0.000003822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015942 RMS 0.000002799 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= -1.45D-08 DEPred=-1.81D-08 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.56D-03 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00301 0.00351 0.00684 0.00839 Eigenvalues --- 0.00967 0.01112 0.01260 0.01538 0.01639 Eigenvalues --- 0.01811 0.01885 0.02046 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 0.02275 0.02293 0.02300 0.02309 Eigenvalues --- 0.02394 0.02478 0.02530 0.02587 0.03142 Eigenvalues --- 0.04339 0.04614 0.04743 0.05117 0.05388 Eigenvalues --- 0.05546 0.05612 0.05955 0.06529 0.06713 Eigenvalues --- 0.06991 0.08254 0.08565 0.09574 0.12699 Eigenvalues --- 0.15650 0.15771 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16012 0.16034 0.16216 0.16856 0.17367 Eigenvalues --- 0.18596 0.19402 0.20540 0.21974 0.22073 Eigenvalues --- 0.22278 0.22958 0.23243 0.23417 0.23666 Eigenvalues --- 0.23881 0.24363 0.24763 0.24926 0.24974 Eigenvalues --- 0.25013 0.25093 0.25248 0.25762 0.25918 Eigenvalues --- 0.27361 0.28717 0.29677 0.29887 0.30168 Eigenvalues --- 0.31068 0.32715 0.33596 0.34568 0.34694 Eigenvalues --- 0.34707 0.34756 0.34961 0.35095 0.35441 Eigenvalues --- 0.35495 0.35533 0.35573 0.35599 0.35632 Eigenvalues --- 0.35671 0.35912 0.35925 0.36109 0.36338 Eigenvalues --- 0.38425 0.40097 0.40408 0.42194 0.42791 Eigenvalues --- 0.43274 0.43617 0.46014 0.46077 0.46930 Eigenvalues --- 0.47028 0.47136 0.47199 0.47348 0.47779 Eigenvalues --- 0.48227 0.48570 0.49694 0.51026 0.52438 Eigenvalues --- 0.52632 0.53316 0.54030 0.55936 0.60285 Eigenvalues --- 0.65346 0.65632 1.30145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.93533077D-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: 0.97446 0.24421 -0.16083 -0.07586 0.01015 RFO-DIIS coefs: 0.00787 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020250 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 3.27784 0.00000 0.00001 0.00001 0.00002 3.27785 R2 3.24729 -0.00000 0.00000 -0.00001 -0.00001 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00001 -0.00001 2.56428 R4 2.54417 0.00001 -0.00000 0.00001 0.00001 2.54418 R5 2.65925 0.00002 -0.00000 0.00003 0.00002 2.65927 R6 1.84680 0.00000 -0.00000 0.00001 0.00000 1.84680 R7 2.55584 0.00000 0.00000 0.00001 0.00001 2.55584 R8 2.53899 -0.00000 -0.00000 -0.00001 -0.00001 2.53898 R9 2.73854 -0.00001 -0.00000 -0.00000 -0.00000 2.73854 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48977 R11 2.56697 -0.00000 0.00001 -0.00000 0.00000 2.56698 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45793 -0.00001 -0.00000 -0.00002 -0.00002 2.45791 R14 2.61096 -0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18718 -0.00001 0.00000 -0.00001 -0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93234 -0.00001 -0.00000 -0.00002 -0.00002 2.93232 R19 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R20 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R21 2.95409 -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 2.84770 -0.00000 -0.00000 -0.00000 -0.00000 2.84769 R25 2.06305 0.00001 0.00000 0.00001 0.00001 2.06305 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 -0.00001 -0.00001 2.78464 R32 2.70981 0.00000 0.00000 0.00001 0.00001 2.70982 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00001 2.64393 R34 2.64246 0.00000 -0.00001 0.00000 -0.00000 2.64246 R35 2.61456 -0.00000 0.00001 -0.00001 -0.00000 2.61456 R36 2.04822 0.00000 -0.00000 0.00000 0.00000 2.04823 R37 2.64230 -0.00000 -0.00001 0.00000 -0.00001 2.64230 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 -0.00000 2.64076 R40 2.61627 -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 2.63155 R44 2.63187 -0.00000 -0.00001 0.00000 -0.00000 2.63187 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 2.61332 -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 0.00001 2.61191 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56251 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86275 0.00001 0.00001 0.00002 0.00003 1.86278 A3 1.90972 0.00000 -0.00000 0.00001 0.00001 1.90973 A4 2.11318 0.00000 -0.00001 0.00001 0.00000 2.11318 A5 2.25998 -0.00001 0.00001 -0.00002 -0.00001 2.25997 A6 1.79154 -0.00001 0.00001 -0.00003 -0.00002 1.79152 A7 1.78798 -0.00000 0.00000 -0.00001 -0.00001 1.78797 A8 1.96043 0.00000 0.00001 -0.00000 0.00000 1.96043 A9 2.00636 0.00001 -0.00001 0.00002 0.00002 2.00638 A10 2.12463 -0.00000 0.00001 -0.00001 -0.00000 2.12463 A11 2.15217 -0.00000 -0.00000 -0.00002 -0.00002 2.15215 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 1.96768 -0.00000 0.00000 0.00001 0.00001 1.96769 A16 1.89738 -0.00000 -0.00001 -0.00002 -0.00004 1.89734 A17 1.85711 0.00000 -0.00000 0.00002 0.00002 1.85713 A18 1.92686 -0.00000 -0.00001 -0.00002 -0.00003 1.92683 A19 1.91594 0.00000 0.00002 0.00001 0.00003 1.91597 A20 1.89645 0.00000 0.00000 0.00001 0.00001 1.89647 A21 1.91518 0.00000 0.00001 0.00001 0.00003 1.91521 A22 1.92451 -0.00000 0.00000 -0.00000 0.00000 1.92451 A23 1.86985 0.00000 -0.00001 0.00003 0.00002 1.86988 A24 1.91189 -0.00000 0.00000 -0.00003 -0.00003 1.91186 A25 1.91409 -0.00000 -0.00001 -0.00001 -0.00002 1.91407 A26 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94765 0.00000 0.00000 0.00000 0.00001 1.94765 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 1.90812 -0.00000 0.00002 -0.00002 -0.00000 1.90812 A31 1.90143 0.00000 -0.00000 0.00000 -0.00000 1.90143 A32 1.89021 0.00000 -0.00001 0.00000 -0.00000 1.89021 A33 1.92386 -0.00000 0.00001 -0.00002 -0.00000 1.92386 A34 1.92584 0.00000 -0.00000 0.00001 0.00000 1.92584 A35 1.93356 0.00000 -0.00001 0.00002 0.00001 1.93357 A36 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A37 1.89559 -0.00000 0.00000 -0.00001 -0.00000 1.89559 A38 1.88808 -0.00000 -0.00000 0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14206 -0.00000 -0.00002 -0.00000 -0.00002 2.14204 A41 2.15744 -0.00000 0.00002 -0.00000 0.00002 2.15747 A42 1.92820 -0.00000 0.00001 -0.00001 0.00000 1.92820 A43 2.10941 0.00000 -0.00000 0.00000 0.00000 2.10941 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99025 -0.00000 -0.00001 0.00001 -0.00000 1.99025 A46 2.08640 -0.00000 0.00000 -0.00001 -0.00001 2.08639 A47 2.20647 0.00000 0.00000 0.00001 0.00001 2.20647 A48 2.11244 -0.00000 0.00001 -0.00001 0.00000 2.11244 A49 2.09401 0.00000 -0.00000 0.00000 0.00000 2.09401 A50 2.07674 0.00000 -0.00001 0.00001 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09801 0.00000 -0.00000 0.00001 0.00001 2.09802 A53 2.07748 -0.00000 0.00000 -0.00001 -0.00001 2.07747 A54 2.08947 0.00000 0.00000 0.00000 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D116 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14142 D117 0.00009 0.00000 -0.00001 0.00002 0.00001 0.00010 D118 -3.14106 0.00000 -0.00001 0.00002 0.00001 -3.14105 D119 -3.14143 -0.00000 0.00000 -0.00001 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13816 0.00000 0.00001 -0.00001 -0.00000 3.13816 D122 -0.00027 -0.00000 -0.00001 0.00000 -0.00001 -0.00028 D123 -0.00386 0.00000 0.00001 -0.00002 -0.00000 -0.00387 D124 3.14089 -0.00000 -0.00001 -0.00000 -0.00001 3.14088 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001338 0.000006 NO RMS Displacement 0.000202 0.000004 NO Predicted change in Energy=-5.481946D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977980 7.926673 6.673722 2 9 0 -1.989378 10.819110 2.821603 3 9 0 2.367813 9.376214 -0.054686 4 8 0 1.084478 8.418559 4.470054 5 7 0 1.125699 11.197568 5.089309 6 7 0 2.142926 10.918685 5.935899 7 7 0 2.702170 12.622956 4.566913 8 7 0 -0.492344 7.381443 6.489935 9 7 0 3.769313 4.254491 11.989962 10 6 0 3.060067 11.796684 5.583965 11 6 0 1.480314 12.212937 4.284044 12 6 0 -0.101975 10.428015 5.115883 13 6 0 -0.055123 9.191405 4.179708 14 6 0 -1.351174 8.339194 4.373851 15 6 0 -1.368767 7.117842 3.443981 16 6 0 -1.478341 7.879570 5.803334 17 6 0 -2.193771 7.228899 8.034233 18 6 0 -0.874498 7.012797 7.765490 19 6 0 2.985408 4.722347 11.278493 20 6 0 0.121043 6.429821 8.682243 21 6 0 -0.114260 6.371676 10.060198 22 6 0 0.818419 5.810304 10.914142 23 6 0 2.013901 5.301741 10.397157 24 6 0 2.264246 5.361448 9.023633 25 6 0 1.322314 5.921997 8.177874 26 6 0 0.069807 9.649383 2.729995 27 6 0 1.179023 9.295000 1.966281 28 6 0 1.283504 9.734408 0.658441 29 6 0 0.320677 10.524821 0.057898 30 6 0 -0.791174 10.885604 0.808328 31 6 0 -0.892973 10.445679 2.114653 32 1 0 4.018503 11.848130 6.081403 33 1 0 0.825443 12.618094 3.526284 34 1 0 0.912711 7.973485 5.322987 35 1 0 -2.207726 8.974614 4.140576 36 1 0 -2.744002 7.003223 8.934894 37 1 0 -1.027196 6.782744 10.475356 38 1 0 0.629228 5.771336 11.980425 39 1 0 3.191370 4.966971 8.624417 40 1 0 1.510925 5.962946 7.112389 41 1 0 1.954062 8.677607 2.399035 42 1 0 0.441059 10.847332 -0.969048 43 1 0 -1.579662 11.502503 0.394437 44 1 0 -0.929896 11.081101 4.841320 45 1 0 -0.240188 10.104756 6.146867 46 1 0 -0.486630 6.499141 3.616979 47 1 0 -2.259741 6.513969 3.627375 48 1 0 -1.376985 7.427784 2.397729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917555 0.000000 3 F 8.714939 5.416650 0.000000 4 O 4.647760 4.234221 4.799721 0.000000 5 N 5.481724 3.871618 5.596505 2.847467 0.000000 6 N 5.976638 5.175393 6.190064 3.085392 1.352495 7 N 7.665365 5.320769 5.657942 4.505914 2.188582 8 N 2.551361 5.245505 7.415637 2.764398 4.375229 9 N 9.342018 12.661578 13.163198 9.005377 10.139725 10 C 7.254142 5.838081 6.175134 4.068843 2.084564 11 C 6.630159 4.015003 5.259205 3.819501 1.343569 12 C 4.117643 2.996492 5.825884 2.421297 1.449172 13 C 4.045090 2.869706 4.882096 1.407225 2.499281 14 C 2.847118 2.994455 5.875220 2.438843 3.849296 15 C 3.697973 3.804194 5.594903 2.960254 5.057037 16 C 1.734564 4.218148 7.165839 2.938739 4.277846 17 C 1.718390 6.332686 9.531507 4.986540 5.953301 18 C 2.540033 6.338217 8.789396 4.083339 5.354908 19 C 8.187407 11.551537 12.267064 7.976864 9.148388 20 C 3.984805 7.620160 9.490160 4.756661 6.053918 21 C 4.699694 8.700172 10.839687 6.072596 7.038215 22 C 6.072300 9.922755 11.637505 6.957015 7.940133 23 C 6.758189 10.191007 11.223529 6.760838 7.982664 24 C 6.291533 9.292177 9.926980 5.610067 7.129901 25 C 4.977322 7.977384 8.988867 4.476306 6.116334 26 C 5.273493 2.369999 3.620759 2.360570 3.012997 27 C 6.427519 3.618460 2.346087 2.654424 3.657309 28 C 7.590241 4.070332 1.346321 4.037259 4.668868 29 C 7.835856 3.614003 2.350051 4.948419 5.139625 30 C 6.923889 2.343798 3.605863 4.797146 4.700906 31 C 5.610504 1.356956 4.059867 3.683401 3.672731 32 H 8.042353 6.912294 6.818118 4.792379 3.126627 33 H 6.810421 3.414109 5.070704 4.312064 2.133330 34 H 4.118757 4.772486 5.744940 0.977287 3.239549 35 H 2.847508 2.278054 6.220696 3.355050 4.117443 36 H 2.453651 7.245881 10.610103 6.049400 6.881543 37 H 4.423409 8.706204 11.363712 6.572573 7.289384 38 H 6.768938 10.780592 12.683128 7.976260 8.785099 39 H 7.115190 9.734492 9.769673 5.797516 7.455490 40 H 4.919240 7.365140 7.984461 3.632331 5.625168 41 H 6.569771 4.507251 2.584567 2.261062 3.778091 42 H 8.867470 4.502982 2.590874 5.991390 6.106971 43 H 7.360114 2.554609 4.506149 5.763594 5.427134 44 H 4.183630 2.295735 6.144298 3.359266 2.073772 45 H 3.537955 3.824572 6.766957 2.722077 2.044092 46 H 4.193847 4.642521 5.468685 2.623030 5.180982 47 H 3.433923 4.388234 6.569953 3.939718 5.961086 48 H 4.593060 3.472144 4.882031 3.366745 5.264912 6 7 8 9 10 6 N 0.000000 7 N 2.256416 0.000000 8 N 4.445637 6.432448 0.000000 9 N 9.149224 11.237066 7.628227 0.000000 10 C 1.317531 1.358385 5.738882 9.920912 0.000000 11 C 2.200629 1.319493 5.665745 11.311832 2.087746 12 C 2.439829 3.603104 3.364819 10.017596 3.477193 13 C 3.301382 4.419065 2.967199 9.999975 4.296956 14 C 4.615464 5.900634 2.476427 10.045364 5.733905 15 C 5.743523 6.938284 3.180478 10.374605 6.788643 16 C 4.729416 6.442447 1.300670 8.885575 5.999088 17 C 6.068317 8.067738 2.302821 7.749404 7.380467 18 C 5.263859 7.382231 1.381660 6.857069 6.566995 19 C 8.224822 10.370398 6.488131 1.157404 9.081821 20 C 5.637404 7.871028 2.467396 5.383580 6.858602 21 C 6.540645 8.785611 3.729525 4.825827 7.716459 22 C 7.254846 9.499898 4.874443 3.505099 8.323012 23 C 7.174227 9.384329 5.086532 2.591376 8.151415 24 C 6.358593 8.531331 4.254267 3.505666 7.340089 25 C 5.537757 7.736012 2.876127 4.827048 6.652826 26 C 4.023279 4.375584 4.426818 11.337468 4.658080 27 C 4.395830 4.489828 5.188315 11.514795 4.783763 28 C 5.476557 5.062852 6.534248 12.830125 5.627606 29 C 6.166573 5.514064 7.205062 13.913457 6.297565 30 C 5.907793 5.417454 6.681998 13.776742 6.202325 31 C 4.903299 4.866124 5.356597 12.553463 5.430274 32 H 2.098291 2.150992 6.361284 9.624787 1.081059 33 H 3.229550 2.145934 6.159733 12.257654 3.146794 34 H 3.250122 5.038987 1.920016 8.151052 4.392733 35 H 5.092226 6.131822 3.316657 10.936975 6.147934 36 H 6.943118 8.962223 3.345272 7.701444 8.239734 37 H 6.911032 9.106368 4.065475 5.629618 8.109934 38 H 8.082252 10.305433 5.830597 3.487269 9.117484 39 H 6.614399 8.678523 4.894429 3.488343 7.477070 40 H 5.132534 7.228710 2.532325 5.640022 6.226430 41 H 4.191362 4.563458 4.939676 10.716574 4.593003 42 H 7.111943 6.237975 8.277684 14.915722 7.120566 43 H 6.701217 6.082685 7.437775 14.683372 6.967413 44 H 3.265994 3.955315 4.073924 10.944782 4.121090 45 H 2.527098 4.182709 2.756395 9.189312 3.751155 46 H 5.641306 6.969356 3.005389 9.657037 6.671736 47 H 6.641859 7.926097 3.474255 10.554032 7.748270 48 H 6.090551 6.952315 4.186990 11.338656 6.994772 11 12 13 14 15 11 C 0.000000 12 C 2.526171 0.000000 13 C 3.390887 1.551716 0.000000 14 C 4.799091 2.544461 1.563235 0.000000 15 C 5.897708 3.918834 2.562541 1.535145 0.000000 16 C 5.462596 2.976835 2.526385 1.506934 2.481689 17 C 7.239023 4.809025 4.825206 3.916775 4.665124 18 C 6.686334 4.391005 4.274990 3.672842 4.350952 19 C 10.358406 8.947868 8.922447 8.919732 9.277760 20 C 7.391631 5.362296 5.284904 4.937143 5.489290 21 C 8.368211 6.395334 6.521851 6.142934 6.775314 22 C 9.240672 7.469283 7.586009 7.340152 7.892829 23 C 9.242267 7.658164 7.620172 7.538572 7.942753 24 C 8.367864 6.821994 6.596336 6.599902 6.885943 25 C 7.400189 5.631038 5.345249 5.240322 5.575097 26 C 3.313067 2.515599 1.525457 2.537330 2.997994 27 C 3.738604 3.583946 2.536357 3.621029 3.662628 28 C 4.396230 4.719050 3.806060 4.763656 4.651902 29 C 4.696255 5.076536 4.348395 5.118544 5.091884 30 C 4.359137 4.386275 3.844253 4.417097 4.634253 31 C 3.669053 3.103767 2.557274 3.122691 3.614968 32 H 3.131451 4.464000 5.221979 6.637906 7.638998 33 H 1.080374 2.860660 3.597855 4.874938 5.922340 34 H 4.401651 2.664056 1.930574 2.481890 3.077000 35 H 4.910087 2.738208 2.163846 1.091722 2.153300 36 H 8.161885 5.770126 5.884727 4.952566 5.661673 37 H 8.608539 6.547365 6.810415 6.305225 7.047638 38 H 10.072381 8.327140 8.544964 8.268970 8.869946 39 H 8.618038 7.278663 6.938371 7.076292 7.228971 40 H 6.860238 5.150177 4.634228 4.619281 4.804542 41 H 4.034385 3.830468 2.733424 3.865101 3.816539 42 H 5.526293 6.123487 5.431204 6.168421 6.054700 43 H 4.999721 5.062621 4.689741 5.088660 5.345040 44 H 2.720426 1.089660 2.184928 2.813193 4.225232 45 H 3.297676 1.089279 2.176735 2.737716 4.183413 46 H 6.079582 4.222644 2.784088 2.169352 1.091276 47 H 6.848172 4.710771 3.511990 2.171213 1.091848 48 H 5.883879 4.244455 2.834277 2.176326 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431486 0.000000 18 C 2.228448 1.363600 0.000000 19 C 7.737602 6.605447 5.699669 0.000000 20 C 3.598322 2.533142 1.473567 4.226177 0.000000 21 C 4.717558 3.027166 2.500936 3.716514 1.399110 22 C 5.973050 4.402224 3.771733 2.451988 2.418989 23 C 6.320140 5.196331 4.265704 1.433972 2.792204 24 C 5.542402 4.933579 3.763188 2.452126 2.418943 25 C 4.161034 3.753863 2.487145 3.717376 1.398330 26 C 3.869679 6.254396 5.761902 10.288500 6.767383 27 C 4.877294 7.243242 6.561724 10.530407 7.377853 28 C 6.126837 8.530611 7.910391 11.866033 8.755171 29 C 6.576006 8.989298 8.553931 12.910122 9.549252 30 C 5.870138 8.219031 7.962894 12.722919 9.093112 31 C 4.531439 6.861572 6.611882 11.479300 7.764573 32 H 6.785432 7.983933 7.082235 8.879967 7.163284 33 H 5.739860 7.647267 7.230493 11.274086 8.085470 34 H 2.440632 4.189928 3.175352 7.094648 3.780773 35 H 2.120351 4.267116 4.332000 9.797973 5.703146 36 H 3.489492 1.079293 2.205140 6.597045 2.932764 37 H 4.820202 2.742085 2.723896 4.581622 2.158300 38 H 6.858787 5.066187 4.644146 2.672952 3.401450 39 H 6.184492 5.870637 4.631894 2.673271 3.401497 40 H 3.784545 4.022090 2.686814 4.590165 2.148066 41 H 4.899746 7.145540 6.290563 9.775098 6.920347 42 H 7.639167 10.054574 9.629460 13.928080 10.619051 43 H 6.510920 8.775381 8.659512 13.611505 9.864697 44 H 3.387634 5.160575 5.010483 9.859034 6.123036 45 H 2.569532 3.955906 3.547182 8.106071 4.479260 46 H 2.769336 4.791557 4.198146 8.597142 5.102056 47 H 2.685190 4.464961 4.392235 9.447810 5.588104 48 H 3.436936 5.698849 5.407178 10.257575 6.537212 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.405696 1.398245 0.000000 24 C 2.784299 2.421965 1.397429 0.000000 25 C 2.410208 2.784520 2.405873 1.384470 0.000000 26 C 8.031757 9.070789 9.025900 7.925391 6.718747 27 C 8.702293 9.609233 9.366045 8.152100 7.069764 28 C 10.082398 10.990646 10.724952 9.490051 8.430768 29 C 10.838994 11.846200 11.706744 10.527216 9.387400 30 C 10.316533 11.422650 11.445244 10.360652 9.133150 31 C 8.963012 10.091906 10.173981 9.140647 7.882502 32 H 7.931084 8.369663 8.093168 7.335610 6.839859 33 H 9.088059 10.046219 10.106946 9.216827 8.168347 34 H 5.105060 5.995770 5.839352 4.726961 3.539316 35 H 6.797044 8.065458 8.393863 7.543059 6.170853 36 H 2.929284 4.246331 5.260314 5.271228 4.275168 37 H 1.083875 2.131776 3.383454 3.867967 3.396985 38 H 2.144867 1.083638 2.155129 3.403515 3.868135 39 H 3.868056 3.403667 2.154323 1.083764 2.145890 40 H 3.390851 3.867324 3.388197 2.140594 1.082825 41 H 8.263698 9.056388 8.681590 7.414743 6.433309 42 H 11.915710 12.912175 12.744333 11.544375 10.426012 43 H 11.040821 12.199022 12.305184 11.267262 10.007268 44 H 7.076767 8.229038 8.540156 7.772304 6.543806 45 H 5.409797 6.503067 6.798149 6.086619 4.905290 46 H 6.455229 7.444881 7.325110 6.171999 4.940358 47 H 6.782665 7.941486 8.097127 7.135430 5.821391 48 H 7.837300 8.942335 8.944776 7.837787 6.554670 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402421 1.383634 0.000000 29 C 2.823018 2.427168 1.382910 0.000000 30 C 2.441789 2.784341 2.377395 1.389072 0.000000 31 C 1.392724 2.374710 2.713580 2.389446 1.382166 32 H 5.626600 5.613853 6.430906 7.190805 7.201719 33 H 3.165171 3.688032 4.092675 4.082436 3.605864 34 H 3.200426 3.617291 4.999633 5.880560 5.636116 35 H 2.762645 4.037360 4.989112 5.046209 4.094188 36 H 7.308930 8.318890 9.601034 10.029705 9.215611 37 H 8.331366 9.142384 10.508257 11.150934 10.504313 38 H 10.046028 10.630219 12.013382 12.838905 12.368874 39 H 8.149439 8.192200 9.477615 10.607348 10.582160 40 H 5.905253 6.139639 7.478575 8.484883 8.323064 41 H 2.145763 1.081265 2.143862 3.400157 3.865478 42 H 3.905871 3.401542 2.144070 1.083108 2.163083 43 H 3.407292 3.867055 3.375438 2.163426 1.083322 44 H 2.739875 3.987925 4.920284 4.975390 4.040110 45 H 3.460994 4.488559 5.708031 6.129158 5.423404 46 H 3.319697 3.649114 4.727925 5.433682 5.217501 47 H 4.007856 4.724243 5.633861 5.957068 5.405081 48 H 2.671911 3.194655 3.927320 4.236567 3.850439 31 32 33 34 35 31 C 0.000000 32 H 6.467192 0.000000 33 H 3.108865 4.161383 0.000000 34 H 4.434596 5.023346 4.980778 0.000000 35 H 2.827891 7.126698 4.780420 3.483889 0.000000 36 H 7.860821 8.794715 8.574426 5.230567 5.211474 37 H 9.128880 8.391903 9.261381 5.632762 6.806422 38 H 11.022706 9.122121 10.880676 7.017928 8.931547 39 H 9.437962 7.382508 9.493590 5.013069 8.081848 40 H 7.130988 6.479681 7.590852 2.757188 5.632955 41 H 3.363416 5.279580 4.251107 3.182718 4.521245 42 H 3.383812 7.969226 4.846789 6.933337 6.052387 43 H 2.132502 7.987521 4.103357 6.554121 4.562702 44 H 2.799971 5.158758 2.678224 3.644788 2.561480 45 H 4.098915 4.602183 3.784164 2.559350 3.028800 46 H 4.242318 7.414937 6.258702 2.653735 3.060113 47 H 4.428852 8.596038 6.840243 3.881977 2.514131 48 H 3.069542 7.887978 5.750100 3.754682 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317122 0.000000 38 H 4.708661 2.455997 0.000000 39 H 6.282624 4.951697 4.298182 0.000000 40 H 4.744271 4.292281 4.950948 2.470241 0.000000 41 H 8.221486 8.815065 10.099735 7.352220 5.457239 42 H 11.090981 12.233194 13.910069 11.583498 9.503234 43 H 9.723097 11.144787 13.113375 11.541599 9.239551 44 H 6.056189 7.087150 9.032790 8.287294 6.108263 45 H 4.864328 5.512799 7.318799 6.656627 4.599263 46 H 5.799142 6.885490 8.468889 6.399193 4.061481 47 H 5.351975 6.963206 8.869673 7.555015 5.163998 48 H 6.692049 8.110887 9.929592 8.105376 5.719598 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948299 2.524214 0.000000 44 H 4.478700 5.974491 4.513817 0.000000 45 H 4.571405 7.186917 6.069460 1.770141 0.000000 46 H 3.490856 6.387410 6.050878 4.763387 4.411522 47 H 4.893494 6.870186 5.983299 4.909261 4.829098 48 H 3.557799 5.131644 4.545063 4.417890 4.744948 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772478 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299149 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 3121.4577454936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000003 -0.000057 0.000071 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 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2852 2398. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000003437 -0.000000753 -0.000000288 2 9 0.000000023 0.000000601 0.000000794 3 9 0.000000755 -0.000000080 -0.000001268 4 8 0.000002150 -0.000002500 -0.000000652 5 7 -0.000002387 -0.000001567 0.000000982 6 7 0.000003822 -0.000001343 -0.000000623 7 7 0.000001404 -0.000003258 0.000001246 8 7 -0.000003637 0.000002535 -0.000003618 9 7 -0.000001426 -0.000000629 -0.000002905 10 6 0.000002288 0.000002762 0.000000082 11 6 -0.000003395 -0.000001218 0.000001619 12 6 0.000002629 0.000001664 -0.000000395 13 6 -0.000003320 -0.000000865 0.000003962 14 6 0.000004208 0.000005577 0.000000464 15 6 -0.000005678 -0.000000598 -0.000000288 16 6 0.000004619 -0.000001184 0.000002996 17 6 0.000000495 0.000002663 -0.000000276 18 6 -0.000000290 -0.000002392 0.000002117 19 6 -0.000000336 -0.000003819 0.000001083 20 6 -0.000000490 0.000000305 -0.000002362 21 6 -0.000000083 -0.000002049 0.000001672 22 6 -0.000002780 0.000000590 -0.000001562 23 6 0.000001796 -0.000001534 -0.000000851 24 6 -0.000002787 0.000000201 -0.000002469 25 6 0.000002829 -0.000001321 -0.000000817 26 6 0.000001346 0.000001003 -0.000001511 27 6 0.000001456 -0.000001140 0.000000207 28 6 -0.000003253 0.000002061 0.000001399 29 6 0.000001545 0.000000613 -0.000001672 30 6 0.000000588 0.000000619 0.000002263 31 6 -0.000000132 0.000002859 -0.000001655 32 1 0.000001342 -0.000001283 0.000000435 33 1 0.000001957 0.000000960 0.000000043 34 1 -0.000000120 0.000000507 0.000000179 35 1 -0.000000507 0.000002673 0.000000793 36 1 -0.000000243 0.000000403 -0.000000061 37 1 0.000000381 -0.000000815 0.000000704 38 1 -0.000000407 -0.000001177 0.000000315 39 1 0.000000368 -0.000001681 -0.000001479 40 1 0.000000375 -0.000001452 0.000000124 41 1 -0.000001030 0.000000905 0.000000162 42 1 -0.000000169 0.000000947 0.000000911 43 1 -0.000000457 0.000001534 0.000001229 44 1 0.000000639 -0.000000116 -0.000000320 45 1 -0.000001442 -0.000000132 0.000000441 46 1 0.000000753 0.000000567 0.000000125 47 1 0.000000441 0.000000905 -0.000000377 48 1 -0.000000399 -0.000000547 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005678 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004865 RMS 0.000001029 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= -6.05D-09 DEPred=-5.48D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.45D-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 0.00535 0.00810 Eigenvalues --- 0.00965 0.01115 0.01306 0.01542 0.01642 Eigenvalues --- 0.01812 0.01883 0.02028 0.02118 0.02125 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 0.02301 0.02317 Eigenvalues --- 0.02397 0.02490 0.02531 0.02614 0.03144 Eigenvalues --- 0.04385 0.04554 0.04961 0.05121 0.05451 Eigenvalues --- 0.05553 0.05624 0.05956 0.06570 0.06743 Eigenvalues --- 0.06948 0.08254 0.08557 0.09629 0.12774 Eigenvalues --- 0.15575 0.15891 0.15903 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16033 0.16259 0.16951 0.17274 Eigenvalues --- 0.18728 0.19293 0.20826 0.21863 0.22037 Eigenvalues --- 0.22288 0.22978 0.23231 0.23302 0.23664 Eigenvalues --- 0.24063 0.24233 0.24711 0.24833 0.24992 Eigenvalues --- 0.24999 0.25108 0.25278 0.25794 0.25869 Eigenvalues --- 0.27535 0.29146 0.29492 0.29988 0.30351 Eigenvalues --- 0.31071 0.32864 0.34107 0.34587 0.34680 Eigenvalues --- 0.34701 0.34915 0.34993 0.35119 0.35445 Eigenvalues --- 0.35529 0.35540 0.35578 0.35606 0.35624 Eigenvalues --- 0.35719 0.35894 0.35965 0.36124 0.36333 Eigenvalues --- 0.38382 0.40224 0.40462 0.42215 0.42793 Eigenvalues --- 0.43317 0.43639 0.46004 0.46133 0.46942 Eigenvalues --- 0.47078 0.47140 0.47255 0.47385 0.48165 Eigenvalues --- 0.48331 0.48686 0.50342 0.50902 0.52426 Eigenvalues --- 0.52628 0.53327 0.54020 0.55873 0.60293 Eigenvalues --- 0.64545 0.66662 1.30045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.10248136D-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: 1.78197 -0.78197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017950 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 3.27785 0.00000 0.00001 -0.00000 0.00001 3.27786 R2 3.24729 0.00000 -0.00000 0.00000 -0.00000 3.24728 R3 2.56428 0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54418 0.00000 0.00001 0.00000 0.00001 2.54419 R5 2.65927 0.00000 0.00002 -0.00001 0.00001 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55584 0.00000 0.00001 0.00000 0.00001 2.55585 R8 2.53898 -0.00000 -0.00001 -0.00000 -0.00001 2.53897 R9 2.73854 -0.00000 -0.00000 0.00000 -0.00000 2.73854 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 2.49348 0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45791 -0.00000 -0.00001 0.00000 -0.00001 2.45790 R14 2.61096 0.00000 0.00000 0.00000 0.00000 2.61096 R15 2.18718 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.05916 R20 2.05844 0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95409 -0.00000 -0.00000 -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 2.06305 0.00000 0.00001 -0.00000 0.00001 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 -0.00001 0.00001 0.00000 2.78464 R32 2.70982 -0.00000 0.00001 -0.00000 0.00000 2.70982 R33 2.64393 0.00000 -0.00000 0.00001 0.00000 2.64394 R34 2.64246 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 2.64230 0.00000 -0.00000 0.00000 -0.00000 2.64230 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 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 2.63155 0.00000 0.00001 -0.00000 0.00000 2.63155 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 2.04330 -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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A18 1.92683 -0.00000 -0.00002 -0.00000 -0.00003 1.92681 A19 1.91597 -0.00000 0.00003 -0.00002 0.00001 1.91598 A20 1.89647 -0.00000 0.00001 -0.00001 -0.00000 1.89647 A21 1.91521 0.00000 0.00002 -0.00000 0.00002 1.91523 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86988 -0.00000 0.00002 -0.00002 -0.00001 1.86987 A24 1.91186 -0.00000 -0.00002 0.00001 -0.00002 1.91184 A25 1.91407 0.00000 -0.00002 0.00002 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00001 1.92794 A27 1.94765 0.00000 0.00000 0.00001 0.00001 1.94767 A28 1.93270 0.00000 0.00001 -0.00000 0.00000 1.93270 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 1.90143 0.00000 -0.00000 0.00001 0.00001 1.90144 A32 1.89021 0.00000 -0.00000 -0.00000 -0.00001 1.89020 A33 1.92386 -0.00000 -0.00000 -0.00001 -0.00001 1.92385 A34 1.92584 0.00000 0.00000 0.00000 0.00001 1.92585 A35 1.93357 0.00000 0.00000 0.00001 0.00002 1.93359 A36 1.89594 0.00000 -0.00000 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-3.13392 0.00000 -0.00000 0.00001 0.00001 -3.13391 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00426 0.00000 -0.00000 0.00001 0.00000 0.00427 D101 -3.12672 -0.00000 0.00000 -0.00001 -0.00001 -3.12673 D102 0.01495 -0.00000 0.00000 -0.00001 -0.00001 0.01494 D103 0.00019 -0.00000 -0.00000 -0.00001 -0.00001 0.00018 D104 -3.14132 -0.00000 -0.00000 -0.00001 -0.00001 -3.14133 D105 -0.01162 -0.00000 -0.00000 -0.00000 -0.00001 -0.01163 D106 3.12678 0.00000 0.00000 0.00000 0.00001 3.12679 D107 -3.13827 -0.00000 -0.00000 -0.00000 -0.00001 -3.13827 D108 0.00014 0.00000 0.00000 0.00000 0.00001 0.00015 D109 3.14088 0.00000 -0.00000 0.00001 0.00001 3.14089 D110 -0.00038 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00079 0.00000 -0.00000 0.00001 0.00001 -0.00078 D112 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00001 -0.00001 -0.00000 0.00050 D115 0.00023 0.00000 -0.00001 0.00001 0.00000 0.00023 D116 -3.14142 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 -3.14144 -0.00000 -0.00000 -0.00000 -0.00001 -3.14144 D120 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D121 3.13816 0.00000 -0.00000 0.00001 0.00001 3.13817 D122 -0.00028 0.00000 -0.00001 0.00001 -0.00000 -0.00029 D123 -0.00387 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 0.000975 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-1.647274D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978018 7.926604 6.673711 2 9 0 -1.989295 10.819164 2.821651 3 9 0 2.367811 9.376124 -0.054690 4 8 0 1.084486 8.418470 4.470049 5 7 0 1.125755 11.197587 5.089239 6 7 0 2.143154 10.918645 5.935611 7 7 0 2.702083 12.623080 4.566703 8 7 0 -0.492347 7.381497 6.489984 9 7 0 3.769287 4.254499 11.990014 10 6 0 3.060187 11.796734 5.583620 11 6 0 1.480188 12.213050 4.284017 12 6 0 -0.101884 10.427983 5.115912 13 6 0 -0.055086 9.191382 4.179733 14 6 0 -1.351176 8.339244 4.373896 15 6 0 -1.368872 7.117888 3.444028 16 6 0 -1.478338 7.879606 5.803375 17 6 0 -2.193815 7.228818 8.034219 18 6 0 -0.874522 7.012776 7.765514 19 6 0 2.985373 4.722342 11.278549 20 6 0 0.121018 6.429803 8.682270 21 6 0 -0.114409 6.371418 10.060195 22 6 0 0.818267 5.810056 10.914146 23 6 0 2.013871 5.301736 10.397204 24 6 0 2.264337 5.361680 9.023712 25 6 0 1.322412 5.922219 8.177944 26 6 0 0.069849 9.649366 2.730022 27 6 0 1.179047 9.294949 1.966296 28 6 0 1.283523 9.734360 0.658457 29 6 0 0.320720 10.524807 0.057921 30 6 0 -0.791106 10.885628 0.808369 31 6 0 -0.892908 10.445704 2.114694 32 1 0 4.018713 11.848167 6.080886 33 1 0 0.825176 12.618268 3.526411 34 1 0 0.912736 7.973446 5.323011 35 1 0 -2.207699 8.974719 4.140656 36 1 0 -2.744066 7.003089 8.934854 37 1 0 -1.027442 6.782288 10.475334 38 1 0 0.628974 5.770903 11.980406 39 1 0 3.191555 4.967388 8.624528 40 1 0 1.511126 5.963339 7.112485 41 1 0 1.954069 8.677530 2.399037 42 1 0 0.441098 10.847312 -0.969026 43 1 0 -1.579584 11.502554 0.394493 44 1 0 -0.929834 11.081048 4.841385 45 1 0 -0.240038 10.104730 6.146908 46 1 0 -0.486747 6.499157 3.616986 47 1 0 -2.259856 6.514044 3.627473 48 1 0 -1.377131 7.427810 2.397769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917606 0.000000 3 F 8.714951 5.416648 0.000000 4 O 4.647795 4.234228 4.799717 0.000000 5 N 5.481864 3.871524 5.596467 2.847559 0.000000 6 N 5.976915 5.175305 6.189794 3.085373 1.352500 7 N 7.665502 5.320559 5.657892 4.506074 2.188581 8 N 2.551364 5.245482 7.415646 2.764391 4.375258 9 N 9.342032 12.661555 13.163208 9.005369 10.139794 10 C 7.254387 5.837927 6.174891 4.068919 2.084567 11 C 6.630223 4.014816 5.259316 3.819689 1.343566 12 C 4.117740 2.996495 5.825884 2.421313 1.449171 13 C 4.045136 2.869709 4.882099 1.407232 2.499289 14 C 2.847110 2.994440 5.875232 2.438846 3.849289 15 C 3.697868 3.804172 5.594949 2.960271 5.057058 16 C 1.734570 4.218147 7.165846 2.938742 4.277884 17 C 1.718389 6.332715 9.531516 4.986566 5.953451 18 C 2.540041 6.338225 8.789409 4.083354 5.355016 19 C 8.187421 11.551523 12.267085 7.976867 9.148472 20 C 3.984814 7.620155 9.490171 4.756666 6.054017 21 C 4.699695 8.700239 10.839767 6.072684 7.038487 22 C 6.072301 9.922805 11.637581 6.957089 7.940376 23 C 6.758202 10.190994 11.223547 6.760840 7.982750 24 C 6.291553 9.292099 9.926925 5.609979 7.129815 25 C 4.977346 7.977302 8.988803 4.476200 6.116231 26 C 5.273527 2.369999 3.620761 2.360570 3.012944 27 C 6.427544 3.618461 2.346088 2.654419 3.657274 28 C 7.590256 4.070325 1.346325 4.037253 4.668807 29 C 7.835880 3.614003 2.350050 4.948421 5.139541 30 C 6.923918 2.343795 3.605861 4.797147 4.700800 31 C 5.610543 1.356955 4.059866 3.683404 3.672634 32 H 8.042658 6.912137 6.817754 4.792422 3.126632 33 H 6.810395 3.413899 5.071046 4.312307 2.133334 34 H 4.118805 4.772495 5.744947 0.977286 3.239616 35 H 2.847508 2.278038 6.220719 3.355056 4.117386 36 H 2.453646 7.245921 10.610112 6.049430 6.881721 37 H 4.423408 8.706342 11.363851 6.572730 7.289797 38 H 6.768932 10.780680 12.683244 7.976375 8.785435 39 H 7.115215 9.734366 9.769561 5.797362 7.455279 40 H 4.919283 7.365001 7.984322 3.632101 5.624890 41 H 6.569796 4.507253 2.584567 2.261057 3.778093 42 H 8.867487 4.502980 2.590874 5.991390 6.106883 43 H 7.360137 2.554599 4.506151 5.763592 5.427016 44 H 4.183658 2.295728 6.144329 3.359271 2.073755 45 H 3.538120 3.824611 6.766946 2.722075 2.044110 46 H 4.193758 4.642486 5.468697 2.623024 5.181017 47 H 3.433752 4.388236 6.570017 3.939721 5.961098 48 H 4.592964 3.472133 4.882117 3.366795 5.264947 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.445742 6.432542 0.000000 9 N 9.149368 11.237331 7.628234 0.000000 10 C 1.317530 1.358384 5.739017 9.921189 0.000000 11 C 2.200629 1.319494 5.665782 11.311979 2.087747 12 C 2.439847 3.603097 3.364761 10.017542 3.477200 13 C 3.301334 4.419081 2.967178 9.999956 4.296939 14 C 4.615475 5.900621 2.476428 10.045373 5.733916 15 C 5.743525 6.938316 3.180509 10.374659 6.788669 16 C 4.729530 6.442502 1.300663 8.885576 5.999200 17 C 6.068631 8.067933 2.302817 7.749418 7.380774 18 C 5.264098 7.382412 1.381661 6.857073 6.567256 19 C 8.224992 10.370670 6.488142 1.157402 9.082116 20 C 5.637630 7.871243 2.467398 5.383585 6.858884 21 C 6.541105 8.786032 3.729544 4.825831 7.716983 22 C 7.255261 9.500320 4.874458 3.505106 8.323522 23 C 7.174412 9.384586 5.086541 2.591376 8.151709 24 C 6.358531 8.531383 4.254262 3.505662 7.340131 25 C 5.537685 7.736026 2.876117 4.827045 6.652842 26 C 4.023117 4.375503 4.426807 11.337455 4.657933 27 C 4.395607 4.489790 5.188315 11.514791 4.783582 28 C 5.476299 5.062747 6.534247 12.830123 5.627358 29 C 6.166330 5.513870 7.205062 13.913454 6.297288 30 C 5.907587 5.417212 6.681987 13.776728 6.202064 31 C 4.903137 4.865930 5.356583 12.553446 5.430073 32 H 2.098294 2.150990 6.361460 9.625164 1.081060 33 H 3.229555 2.145929 6.159740 12.257772 3.146793 34 H 3.250140 5.039133 1.920023 8.151035 4.392835 35 H 5.092214 6.131722 3.316645 10.936967 6.147889 36 H 6.943483 8.962454 3.345268 7.701462 8.240094 37 H 6.911672 9.106927 4.065512 5.629617 8.110625 38 H 8.082792 10.305974 5.830617 3.487282 9.118130 39 H 6.614143 8.678430 4.894419 3.488335 7.476920 40 H 5.132208 7.228522 2.532308 5.640010 6.226196 41 H 4.191147 4.563515 4.939687 10.716578 4.592875 42 H 7.111688 6.237764 8.277683 14.915721 7.120267 43 H 6.701024 6.082400 7.437755 14.683351 6.967142 44 H 3.266032 3.955267 4.073813 10.944697 4.121091 45 H 2.527194 4.182727 2.756331 9.189221 3.751220 46 H 5.641302 6.969436 3.005441 9.657117 6.671785 47 H 6.641876 7.926116 3.474267 10.554060 7.748302 48 H 6.090539 6.952344 4.187029 11.338724 6.994779 11 12 13 14 15 11 C 0.000000 12 C 2.526155 0.000000 13 C 3.390931 1.551710 0.000000 14 C 4.799070 2.544435 1.563230 0.000000 15 C 5.897746 3.918825 2.562553 1.535148 0.000000 16 C 5.462606 2.976821 2.526384 1.506933 2.481676 17 C 7.239121 4.809090 4.825234 3.916765 4.665050 18 C 6.686429 4.391014 4.275000 3.672844 4.350939 19 C 10.358560 8.947826 8.922438 8.919746 9.277813 20 C 7.391746 5.362279 5.284900 4.937145 5.489300 21 C 8.368490 6.395452 6.521928 6.142957 6.775290 22 C 9.240945 7.469367 7.586068 7.340173 7.892824 23 C 9.242409 7.658125 7.620163 7.538583 7.942797 24 C 8.367847 6.821828 6.596247 6.599895 6.886026 25 C 7.400143 5.630859 5.345149 5.240311 5.575177 26 C 3.313070 2.515593 1.525458 2.537332 2.998017 27 C 3.738694 3.583941 2.536358 3.621041 3.662674 28 C 4.396279 4.719043 3.806058 4.763662 4.651938 29 C 4.696213 5.076538 4.348400 5.118551 5.091909 30 C 4.359008 4.386273 3.844254 4.417096 4.634261 31 C 3.668931 3.103763 2.557275 3.122688 3.614973 32 H 3.131452 4.464013 5.221947 6.637926 7.639021 33 H 1.080375 2.860646 3.597949 4.874913 5.922399 34 H 4.401790 2.664038 1.930578 2.481919 3.077059 35 H 4.909975 2.738168 2.163843 1.091724 2.153310 36 H 8.162003 5.770212 5.884762 4.952554 5.661582 37 H 8.608936 6.547607 6.810565 6.305272 7.047586 38 H 10.072746 8.327294 8.545063 8.268999 8.869922 39 H 8.617913 7.278408 6.938228 7.076276 7.229089 40 H 6.860034 5.149869 4.634038 4.619260 4.804680 41 H 4.034553 3.830463 2.733428 3.865120 3.816600 42 H 5.526247 6.123490 5.431208 6.168425 6.054720 43 H 4.999541 5.062618 4.689739 5.088649 5.345031 44 H 2.720348 1.089661 2.184905 2.813106 4.225163 45 H 3.297658 1.089280 2.176738 2.737725 4.183426 46 H 6.079666 4.222627 2.784079 2.169348 1.091278 47 H 6.848186 4.710756 3.512000 2.171222 1.091848 48 H 5.883938 4.244478 2.834323 2.176342 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431480 0.000000 18 C 2.228447 1.363602 0.000000 19 C 7.737607 6.605459 5.699675 0.000000 20 C 3.598320 2.533150 1.473567 4.226182 0.000000 21 C 4.717568 3.027151 2.500934 3.716515 1.399111 22 C 5.973057 4.402216 3.771731 2.451991 2.418990 23 C 6.320143 5.196342 4.265709 1.433974 2.792209 24 C 5.542395 4.933602 3.763193 2.452129 2.418944 25 C 4.161027 3.753893 2.487153 3.717378 1.398332 26 C 3.869682 6.254417 5.761912 10.288497 6.767382 27 C 4.877301 7.243258 6.561737 10.530414 7.377858 28 C 6.126840 8.530620 7.910400 11.866043 8.755174 29 C 6.576012 8.989313 8.553943 12.910130 9.549258 30 C 5.870140 8.219048 7.962902 12.722915 9.093110 31 C 4.531441 6.861595 6.611890 11.479293 7.764570 32 H 6.785578 7.984322 7.082566 8.880364 7.163651 33 H 5.739831 7.647274 7.230526 11.274206 8.085531 34 H 2.440654 4.189962 3.175374 7.094641 3.780776 35 H 2.120347 4.267106 4.331994 9.797970 5.703137 36 H 3.489486 1.079293 2.205140 6.597058 2.932774 37 H 4.820229 2.742053 2.723900 4.581617 2.158306 38 H 6.858798 5.066167 4.644143 2.672956 3.401451 39 H 6.184482 5.870668 4.631901 2.673273 3.401499 40 H 3.784540 4.022141 2.686835 4.590160 2.148072 41 H 4.899758 7.145557 6.290581 9.775113 6.920359 42 H 7.639171 10.054585 9.629471 13.928090 10.619056 43 H 6.510914 8.775392 8.659513 13.611494 9.864689 44 H 3.387553 5.160573 5.010432 9.858959 6.122970 45 H 2.569549 3.956016 3.547202 8.105993 4.479231 46 H 2.769330 4.791496 4.198149 8.597223 5.102087 47 H 2.685159 4.464826 4.392182 9.447835 5.588079 48 H 3.436933 5.698784 5.407176 10.257643 6.537233 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.405696 1.398244 0.000000 24 C 2.784295 2.421962 1.397429 0.000000 25 C 2.410207 2.784519 2.405874 1.384468 0.000000 26 C 8.031832 9.070850 9.025896 7.925313 6.718661 27 C 8.702371 9.609301 9.366051 8.152030 7.069684 28 C 10.082473 10.990713 10.724959 9.489985 8.430695 29 C 10.839070 11.846267 11.706750 10.527153 9.387331 30 C 10.316602 11.422707 11.445239 10.360579 9.133073 31 C 8.963082 10.091962 10.173974 9.140571 7.882421 32 H 7.931732 8.370307 8.093562 7.335706 6.839924 33 H 9.088249 10.046413 10.107048 9.216809 8.168296 34 H 5.105137 5.995829 5.839347 4.726874 3.539210 35 H 6.797056 8.065465 8.393858 7.543036 6.170829 36 H 2.929248 4.246309 5.260327 5.271264 4.275211 37 H 1.083875 2.131768 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155130 3.403515 3.868135 39 H 3.868054 3.403666 2.154324 1.083765 2.145889 40 H 3.390853 3.867322 3.388194 2.140587 1.082824 41 H 8.263782 9.056464 8.681604 7.414678 6.433234 42 H 11.915784 12.912241 12.744341 11.544314 10.425944 43 H 11.040882 12.199070 12.305173 11.267186 10.007188 44 H 7.076829 8.229073 8.540081 7.772115 6.543604 45 H 5.409918 6.503137 6.798079 6.086413 4.905075 46 H 6.455222 7.444896 7.325181 6.172116 4.940471 47 H 6.782565 7.941413 8.097141 7.135521 5.821484 48 H 7.837295 8.942347 8.944833 7.837876 6.554750 26 27 28 29 30 26 C 0.000000 27 C 1.392555 0.000000 28 C 2.402417 1.383632 0.000000 29 C 2.823022 2.427173 1.382910 0.000000 30 C 2.441789 2.784341 2.377389 1.389072 0.000000 31 C 1.392724 2.374711 2.713574 2.389448 1.382165 32 H 5.626416 5.613599 6.430567 7.190449 7.201408 33 H 3.165301 3.688310 4.092941 4.082582 3.605851 34 H 3.200432 3.617296 4.999636 5.880570 5.636122 35 H 2.762655 4.037380 4.989128 5.046227 4.094197 36 H 7.308957 8.318909 9.601045 10.029723 9.215634 37 H 8.331509 9.142526 10.508394 11.151075 10.504449 38 H 10.046129 10.630328 12.013490 12.839013 12.368971 39 H 8.149305 8.192071 9.477494 10.607231 10.582036 40 H 5.905088 6.139476 7.478427 8.484746 8.322925 41 H 2.145765 1.081264 2.143861 3.400160 3.865477 42 H 3.905874 3.401546 2.144072 1.083107 2.163083 43 H 3.407290 3.867056 3.375436 2.163429 1.083322 44 H 2.739879 3.987941 4.920306 4.975422 4.040130 45 H 3.460996 4.488548 5.708021 6.129166 5.423419 46 H 3.319688 3.649123 4.727926 5.433673 5.217480 47 H 4.007891 4.724298 5.633917 5.957121 5.405120 48 H 2.671976 3.194749 3.927398 4.236623 3.850471 31 32 33 34 35 31 C 0.000000 32 H 6.466962 0.000000 33 H 3.108824 4.161380 0.000000 34 H 4.434603 5.023439 4.980945 0.000000 35 H 2.827896 7.126669 4.780280 3.483910 0.000000 36 H 7.860850 8.795175 8.574437 5.230603 5.211463 37 H 9.129020 8.392734 9.261662 5.632901 6.806460 38 H 11.022802 9.122927 10.880943 7.018021 8.931563 39 H 9.437834 7.382373 9.493498 5.012925 8.081816 40 H 7.130840 6.479460 7.590687 2.756958 5.632924 41 H 3.363416 5.279367 4.251446 3.182725 4.521270 42 H 3.383813 7.968834 4.846932 6.933345 6.052403 43 H 2.132498 7.987205 4.103242 6.554125 4.562698 44 H 2.799977 5.158775 2.678108 3.644753 2.561364 45 H 4.098932 4.602270 3.784118 2.559310 3.028806 46 H 4.242297 7.414978 6.258823 2.653791 3.060117 47 H 4.428883 8.596077 6.840262 3.882015 2.514160 48 H 3.069575 7.887968 5.750203 3.754763 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.708616 2.455984 0.000000 39 H 6.282673 4.951696 4.298183 0.000000 40 H 4.744340 4.292291 4.950947 2.470230 0.000000 41 H 8.221505 8.815210 10.099851 7.352092 5.457071 42 H 11.090994 12.233331 13.910176 11.583385 9.503103 43 H 9.723115 11.144914 13.113463 11.541474 9.239415 44 H 6.056210 7.087330 9.032892 8.287030 6.107956 45 H 4.864461 5.513066 7.318944 6.656329 4.598917 46 H 5.799065 6.885452 8.468883 6.399352 4.061663 47 H 5.351814 6.963044 8.869559 7.555169 5.164192 48 H 6.691964 8.110858 9.929588 8.105497 5.719724 41 42 43 44 45 41 H 0.000000 42 H 4.282626 0.000000 43 H 4.948299 2.524219 0.000000 44 H 4.478713 5.974526 4.513833 0.000000 45 H 4.571383 7.186924 6.069478 1.770143 0.000000 46 H 3.490888 6.387398 6.050846 4.763320 4.411523 47 H 4.893556 6.870238 5.983324 4.909182 4.829104 48 H 3.557906 5.131692 4.545068 4.417860 4.744989 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772475 1.768147 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299150 0.0724510 0.0654881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4552409758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000049 -0.000054 0.000063 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 3.77D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1441 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3514 3436. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 5 cycles NFock= 5 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 -0.000000457 0.000000217 2 9 -0.000000556 0.000001565 0.000001555 3 9 -0.000001289 0.000000688 0.000000635 4 8 -0.000000575 0.000000373 -0.000000813 5 7 0.000001720 -0.000005654 0.000001444 6 7 -0.000001841 0.000001942 0.000002304 7 7 -0.000000814 0.000000692 0.000003705 8 7 0.000000609 0.000000006 -0.000000723 9 7 0.000000643 -0.000002736 -0.000000152 10 6 0.000004392 -0.000001669 -0.000004604 11 6 0.000000167 0.000001250 -0.000000938 12 6 0.000001752 0.000004916 0.000000474 13 6 0.000000254 -0.000004408 0.000002848 14 6 0.000001764 0.000004195 -0.000000812 15 6 -0.000002687 -0.000000508 -0.000000746 16 6 -0.000001245 -0.000000416 0.000000372 17 6 0.000001177 0.000000520 0.000001465 18 6 -0.000001670 -0.000000607 0.000000907 19 6 -0.000002817 -0.000000481 -0.000002891 20 6 -0.000000639 -0.000000144 -0.000001721 21 6 -0.000000172 -0.000001032 0.000001404 22 6 -0.000001914 -0.000000358 0.000000094 23 6 0.000001796 -0.000002388 -0.000000443 24 6 -0.000000588 -0.000001146 -0.000001129 25 6 0.000000191 -0.000000526 -0.000000915 26 6 0.000001112 0.000000814 -0.000001480 27 6 -0.000001081 0.000000178 0.000000886 28 6 0.000000957 0.000000785 -0.000002821 29 6 0.000000174 0.000000624 0.000001244 30 6 -0.000000599 0.000001193 0.000001541 31 6 0.000000835 0.000000396 -0.000002483 32 1 0.000000774 -0.000001569 0.000000755 33 1 0.000001559 0.000000053 0.000000694 34 1 -0.000001106 0.000000861 -0.000000542 35 1 0.000000789 0.000001132 0.000000280 36 1 -0.000000385 0.000000414 0.000000082 37 1 0.000000379 -0.000000603 -0.000000180 38 1 -0.000000133 -0.000001168 -0.000000511 39 1 -0.000000452 -0.000001340 -0.000001141 40 1 -0.000000196 -0.000001033 -0.000000257 41 1 -0.000000486 0.000000207 0.000000395 42 1 0.000000255 0.000001069 0.000000264 43 1 0.000000224 0.000001441 0.000000999 44 1 0.000000852 -0.000000153 0.000001142 45 1 -0.000000489 -0.000000301 -0.000000226 46 1 0.000000064 0.000000805 0.000000172 47 1 -0.000000058 0.000001574 -0.000000035 48 1 -0.000000562 0.000001006 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002511 RMS 0.000000654 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= -1.70D-09 DEPred=-1.65D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.76D-04 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00297 0.00354 0.00387 0.00815 Eigenvalues --- 0.00964 0.01118 0.01293 0.01594 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 0.02252 0.02263 Eigenvalues --- 0.02274 0.02295 0.02300 0.02304 0.02329 Eigenvalues --- 0.02414 0.02504 0.02532 0.03100 0.03271 Eigenvalues --- 0.04407 0.04625 0.04932 0.05123 0.05446 Eigenvalues --- 0.05529 0.05606 0.05958 0.06519 0.06745 Eigenvalues --- 0.06953 0.08291 0.08563 0.09604 0.12739 Eigenvalues --- 0.15302 0.15736 0.15946 0.15990 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 --- 0.18658 0.19332 0.20905 0.21847 0.22027 Eigenvalues --- 0.22359 0.22990 0.23258 0.23448 0.23662 Eigenvalues --- 0.24045 0.24175 0.24647 0.24882 0.24987 Eigenvalues --- 0.24992 0.25125 0.25373 0.25788 0.25852 Eigenvalues --- 0.27890 0.29066 0.29474 0.30047 0.30380 Eigenvalues --- 0.31162 0.32839 0.33976 0.34575 0.34668 Eigenvalues --- 0.34703 0.34908 0.35054 0.35122 0.35466 Eigenvalues --- 0.35534 0.35557 0.35579 0.35594 0.35622 Eigenvalues --- 0.35740 0.35906 0.36024 0.36133 0.36300 Eigenvalues --- 0.38356 0.40243 0.40612 0.42225 0.42807 Eigenvalues --- 0.43375 0.43832 0.46037 0.46234 0.46942 Eigenvalues --- 0.47105 0.47119 0.47266 0.47379 0.48149 Eigenvalues --- 0.48528 0.48848 0.49832 0.52028 0.52324 Eigenvalues --- 0.52618 0.53539 0.54020 0.56006 0.60607 Eigenvalues --- 0.64985 0.66607 1.30649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.59353524D-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: 1.40772 -0.40772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00001 3.27787 R2 3.24728 0.00000 -0.00000 0.00000 0.00000 3.24728 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54419 -0.00000 0.00000 -0.00000 0.00000 2.54419 R5 2.65928 -0.00000 0.00001 -0.00000 0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 0.00000 2.55586 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73854 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 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 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 -0.00001 0.00000 -0.00000 2.45789 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 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 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 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R20 2.05844 -0.00000 0.00000 -0.00000 0.00000 2.05844 R21 2.95408 -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 2.84770 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 2.64247 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 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R40 2.61627 -0.00000 -0.00000 0.00000 -0.00000 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 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 2.04677 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 1.86278 -0.00000 -0.00000 -0.00001 -0.00001 1.86277 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11320 0.00000 0.00001 0.00001 0.00001 2.11322 A5 2.25995 -0.00000 -0.00001 -0.00000 -0.00001 2.25993 A6 1.79152 0.00000 -0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 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 0.00001 2.14577 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00001 2.20820 A15 1.96770 0.00000 0.00001 0.00000 0.00001 1.96771 A16 1.89732 0.00000 -0.00001 0.00000 -0.00001 1.89731 A17 1.85715 0.00000 0.00001 0.00000 0.00001 1.85717 A18 1.92681 0.00000 -0.00001 0.00000 -0.00001 1.92680 A19 1.91598 -0.00000 0.00000 -0.00001 -0.00000 1.91598 A20 1.89647 -0.00000 -0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00001 0.00000 0.00001 1.91524 A22 1.92451 0.00000 0.00000 -0.00000 -0.00000 1.92451 A23 1.86987 0.00000 -0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 -0.00001 0.00000 -0.00001 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00001 -0.00000 0.00000 1.94767 A28 1.93270 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 1.90144 0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92385 -0.00000 -0.00000 -0.00000 -0.00001 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 0.00000 1.92585 A35 1.93359 0.00000 0.00001 -0.00000 0.00001 1.93360 A36 1.89593 0.00000 -0.00000 0.00000 0.00000 1.89593 A37 1.89558 0.00000 -0.00000 0.00000 -0.00000 1.89558 A38 1.88808 0.00000 -0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 -0.00001 0.00000 -0.00001 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00001 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10940 A44 2.24536 0.00000 -0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 0.00000 2.20649 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09402 0.00000 0.00000 0.00000 0.00001 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07745 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09560 0.00000 -0.00000 0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 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 2.09197 A66 2.10601 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 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A71 2.10077 0.00000 0.00000 0.00000 0.00000 2.10078 A72 2.06803 0.00000 -0.00000 0.00000 -0.00000 2.06803 A73 2.07462 0.00000 -0.00000 0.00000 -0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 0.00000 2.14054 A75 2.06136 0.00000 -0.00000 0.00000 -0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08143 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00001 -0.00000 0.00000 3.14145 A85 3.14187 -0.00000 -0.00001 0.00000 -0.00000 3.14186 D1 0.00035 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 -3.11454 -0.00000 -0.00000 -0.00000 -0.00001 -3.11455 D5 1.27105 -0.00000 -0.00003 -0.00000 -0.00003 1.27102 D6 -0.83639 -0.00000 -0.00003 -0.00000 -0.00003 -0.83642 D7 -2.93522 0.00000 -0.00003 0.00000 -0.00003 -2.93524 D8 0.00097 -0.00000 0.00001 -0.00007 -0.00005 0.00092 D9 3.11821 -0.00000 -0.00000 -0.00003 -0.00003 3.11818 D10 -0.00151 0.00000 -0.00000 0.00001 0.00001 -0.00150 D11 -3.13403 0.00000 -0.00001 0.00003 0.00002 -3.13401 D12 -3.11608 -0.00000 0.00001 -0.00003 -0.00002 -3.11609 D13 0.03459 -0.00000 0.00001 -0.00001 -0.00000 0.03459 D14 -1.55935 0.00000 0.00006 0.00001 0.00007 -1.55928 D15 2.58148 -0.00000 0.00008 -0.00000 0.00008 2.58156 D16 0.54186 -0.00000 0.00008 0.00000 0.00008 0.54194 D17 1.55249 0.00000 0.00005 0.00005 0.00010 1.55258 D18 -0.58987 0.00000 0.00006 0.00004 0.00011 -0.58976 D19 -2.62950 0.00000 0.00006 0.00005 0.00011 -2.62939 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 -0.00071 -0.00000 0.00002 -0.00010 -0.00008 -0.00079 D23 -3.13512 0.00000 -0.00000 0.00001 0.00001 -3.13511 D24 0.00130 0.00000 -0.00001 0.00005 0.00004 0.00134 D25 3.13342 0.00000 -0.00000 0.00003 0.00002 3.13345 D26 -0.00743 -0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12024 -0.00000 0.00002 -0.00002 -0.00000 -3.12024 D28 0.01303 -0.00000 -0.00000 -0.00000 -0.00001 0.01302 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 0.92701 -0.00000 0.00005 -0.00004 0.00001 0.92702 D31 3.04210 0.00000 0.00005 -0.00004 0.00001 3.04211 D32 -1.12249 -0.00000 0.00004 -0.00004 0.00000 -1.12249 D33 3.05278 0.00000 0.00003 -0.00003 -0.00000 3.05278 D34 -1.11532 0.00000 0.00003 -0.00003 -0.00000 -1.11532 D35 1.00327 -0.00000 0.00003 -0.00004 -0.00001 1.00327 D36 -1.14010 -0.00000 0.00003 -0.00004 -0.00001 -1.14011 D37 0.97499 -0.00000 0.00003 -0.00004 -0.00002 0.97497 D38 3.09358 -0.00000 0.00002 -0.00005 -0.00002 3.09356 D39 -1.05509 0.00000 0.00000 -0.00001 -0.00001 -1.05510 D40 1.07479 -0.00000 -0.00000 -0.00001 -0.00001 1.07478 D41 3.14023 0.00000 -0.00000 -0.00001 -0.00001 3.14022 D42 3.11863 0.00000 -0.00000 -0.00001 -0.00001 3.11861 D43 -1.03468 -0.00000 -0.00001 -0.00001 -0.00002 -1.03469 D44 1.03076 0.00000 -0.00001 -0.00001 -0.00001 1.03074 D45 1.00842 0.00000 0.00000 -0.00001 -0.00001 1.00841 D46 3.13830 -0.00000 -0.00000 -0.00001 -0.00001 3.13829 D47 -1.07945 0.00000 -0.00001 -0.00000 -0.00001 -1.07946 D48 -0.01004 -0.00000 -0.00001 0.00000 -0.00000 -0.01004 D49 -3.13614 -0.00000 -0.00001 -0.00000 -0.00001 -3.13615 D50 2.06763 -0.00000 -0.00000 0.00001 0.00001 2.06764 D51 -1.05848 -0.00000 0.00000 0.00000 0.00000 -1.05847 D52 -2.10667 0.00000 -0.00001 0.00001 -0.00000 -2.10668 D53 1.05041 -0.00000 -0.00001 0.00000 -0.00001 1.05040 D54 1.00367 0.00000 -0.00002 -0.00001 -0.00002 1.00365 D55 3.09773 0.00000 -0.00002 -0.00001 -0.00003 3.09770 D56 -1.09493 0.00000 -0.00001 -0.00001 -0.00002 -1.09495 D57 -1.14032 -0.00000 -0.00002 -0.00001 -0.00003 -1.14035 D58 0.95374 -0.00000 -0.00002 -0.00001 -0.00003 0.95371 D59 3.04426 -0.00000 -0.00001 -0.00001 -0.00002 3.04424 D60 3.08030 -0.00000 -0.00001 -0.00001 -0.00002 3.08027 D61 -1.10883 -0.00000 -0.00001 -0.00001 -0.00003 -1.10886 D62 0.98170 0.00000 -0.00001 -0.00001 -0.00002 0.98168 D63 2.38658 0.00000 0.00006 0.00002 0.00007 2.38666 D64 -0.78635 0.00000 0.00003 0.00004 0.00007 -0.78628 D65 -1.74372 0.00000 0.00006 0.00001 0.00007 -1.74364 D66 1.36654 0.00000 0.00004 0.00003 0.00007 1.36661 D67 0.32586 0.00000 0.00006 0.00001 0.00007 0.32593 D68 -2.84707 0.00000 0.00004 0.00003 0.00007 -2.84700 D69 -0.01250 0.00000 0.00001 0.00001 0.00001 -0.01249 D70 -3.14109 0.00000 0.00000 -0.00000 0.00000 -3.14109 D71 3.10687 0.00000 0.00000 0.00000 0.00001 3.10688 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84397 0.00000 0.00006 0.00000 0.00007 2.84404 D74 -0.29931 0.00000 0.00006 0.00001 0.00007 -0.29925 D75 -0.31128 0.00000 0.00007 0.00001 0.00008 -0.31120 D76 2.82863 0.00000 0.00007 0.00001 0.00008 2.82871 D77 3.12965 -0.00000 0.00000 -0.00000 0.00000 3.12965 D78 -0.02952 -0.00000 0.00000 -0.00000 0.00000 -0.02952 D79 -0.01028 -0.00000 0.00000 -0.00000 0.00000 -0.01027 D80 3.11374 -0.00000 0.00000 -0.00000 0.00000 3.11374 D81 -3.13284 0.00000 0.00000 0.00000 0.00000 -3.13284 D82 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00710 D84 3.14077 -0.00000 -0.00000 -0.00000 -0.00001 3.14077 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 -3.11766 D88 0.01493 0.00000 -0.00000 -0.00000 -0.00000 0.01492 D89 3.13852 0.00000 0.00000 -0.00000 0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D92 -3.13219 0.00000 -0.00000 0.00000 -0.00000 -3.13219 D93 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D94 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00334 D95 -0.00354 -0.00000 0.00000 -0.00000 0.00000 -0.00354 D96 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D121 3.13817 -0.00000 0.00000 -0.00001 -0.00001 3.13817 D122 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00028 D123 -0.00386 -0.00000 0.00000 -0.00001 -0.00000 -0.00387 D124 3.14087 0.00000 -0.00000 0.00001 0.00000 3.14087 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000471 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-5.910117D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978044 7.926528 6.673683 2 9 0 -1.989258 10.819206 2.821678 3 9 0 2.367771 9.376070 -0.054730 4 8 0 1.084476 8.418418 4.470027 5 7 0 1.125798 11.197552 5.089248 6 7 0 2.143238 10.918555 5.935555 7 7 0 2.702090 12.623099 4.566753 8 7 0 -0.492352 7.381511 6.489986 9 7 0 3.769304 4.254598 11.990054 10 6 0 3.060271 11.796639 5.583550 11 6 0 1.480185 12.213083 4.284092 12 6 0 -0.101846 10.427961 5.115915 13 6 0 -0.055077 9.191364 4.179727 14 6 0 -1.351185 8.339264 4.373896 15 6 0 -1.368932 7.117918 3.444011 16 6 0 -1.478347 7.879596 5.803368 17 6 0 -2.193836 7.228760 8.034197 18 6 0 -0.874533 7.012758 7.765507 19 6 0 2.985382 4.722420 11.278584 20 6 0 0.121014 6.429810 8.682270 21 6 0 -0.114470 6.371325 10.060182 22 6 0 0.818210 5.809989 10.914145 23 6 0 2.013878 5.301791 10.397229 24 6 0 2.264401 5.361834 9.023751 25 6 0 1.322472 5.922348 8.177972 26 6 0 0.069854 9.649355 2.730014 27 6 0 1.179033 9.294914 1.966272 28 6 0 1.283500 9.734328 0.658433 29 6 0 0.320709 10.524800 0.057913 30 6 0 -0.791099 10.885645 0.808379 31 6 0 -0.892892 10.445717 2.114702 32 1 0 4.018823 11.848033 6.080771 33 1 0 0.825132 12.618371 3.526559 34 1 0 0.912722 7.973418 5.323001 35 1 0 -2.207692 8.974770 4.140678 36 1 0 -2.744093 7.003009 8.934822 37 1 0 -1.027554 6.782097 10.475306 38 1 0 0.628870 5.770759 11.980393 39 1 0 3.191669 4.967637 8.624586 40 1 0 1.511235 5.963537 7.112524 41 1 0 1.954048 8.677478 2.399003 42 1 0 0.441082 10.847307 -0.969034 43 1 0 -1.579569 11.502592 0.394520 44 1 0 -0.929785 11.081040 4.841387 45 1 0 -0.240020 10.104701 6.146907 46 1 0 -0.486808 6.499176 3.616939 47 1 0 -2.259916 6.514083 3.627479 48 1 0 -1.377216 7.427848 2.397755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917644 0.000000 3 F 8.714956 5.416648 0.000000 4 O 4.647808 4.234227 4.799727 0.000000 5 N 5.481929 3.871510 5.596499 2.847583 0.000000 6 N 5.977005 5.175290 6.189766 3.085359 1.352501 7 N 7.665563 5.320533 5.658011 4.506149 2.188581 8 N 2.551364 5.245470 7.415651 2.764380 4.375231 9 N 9.342033 12.661526 13.163229 9.005360 10.139717 10 C 7.254474 5.837898 6.174862 4.068916 2.084569 11 C 6.630272 4.014796 5.259452 3.819770 1.343566 12 C 4.117805 2.996485 5.825896 2.421321 1.449169 13 C 4.045165 2.869708 4.882104 1.407232 2.499296 14 C 2.847111 2.994433 5.875230 2.438842 3.849283 15 C 3.697820 3.804160 5.594943 2.960274 5.057064 16 C 1.734573 4.218153 7.165847 2.938738 4.277893 17 C 1.718389 6.332733 9.531523 4.986573 5.953486 18 C 2.540042 6.338225 8.789419 4.083354 5.355015 19 C 8.187422 11.551498 12.267107 7.976860 9.148403 20 C 3.984815 7.620143 9.490181 4.756659 6.053987 21 C 4.699691 8.700254 10.839809 6.072717 7.038531 22 C 6.072298 9.922809 11.637624 6.957115 7.940395 23 C 6.758205 10.190973 11.223566 6.760833 7.982690 24 C 6.291559 9.292053 9.926913 5.609932 7.129680 25 C 4.977355 7.977258 8.988783 4.476143 6.116099 26 C 5.273551 2.369999 3.620761 2.360574 3.012958 27 C 6.427557 3.618460 2.346089 2.654426 3.657300 28 C 7.590266 4.070324 1.346326 4.037261 4.668834 29 C 7.835892 3.614004 2.350050 4.948428 5.139562 30 C 6.923937 2.343795 3.605861 4.797151 4.700810 31 C 5.610569 1.356956 4.059865 3.683407 3.672641 32 H 8.042754 6.912106 6.817694 4.792405 3.126634 33 H 6.810428 3.413891 5.071281 4.312424 2.133337 34 H 4.118811 4.772485 5.744962 0.977286 3.239611 35 H 2.847520 2.278029 6.220719 3.355050 4.117365 36 H 2.453644 7.245941 10.610119 6.049439 6.881765 37 H 4.423401 8.706386 11.363917 6.572792 7.289911 38 H 6.768925 10.780699 12.683306 7.976420 8.785494 39 H 7.115225 9.734300 9.769525 5.797285 7.455084 40 H 4.919303 7.364939 7.984270 3.631990 5.624688 41 H 6.569806 4.507251 2.584571 2.261064 3.778119 42 H 8.867497 4.502981 2.590873 5.991398 6.106905 43 H 7.360153 2.554596 4.506153 5.763595 5.427018 44 H 4.183733 2.295706 6.144328 3.359272 2.073747 45 H 3.538179 3.824591 6.766962 2.722089 2.044119 46 H 4.193719 4.642462 5.468664 2.623010 5.181016 47 H 3.433667 4.388240 6.570016 3.939712 5.961099 48 H 4.592918 3.472120 4.882129 3.366819 5.264968 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445718 6.432537 0.000000 9 N 9.149283 11.237267 7.628240 0.000000 10 C 1.317531 1.358383 5.738999 9.921109 0.000000 11 C 2.200630 1.319494 5.665771 11.311915 2.087747 12 C 2.439855 3.603092 3.364732 10.017484 3.477204 13 C 3.301319 4.419114 2.967166 9.999938 4.296925 14 C 4.615465 5.900634 2.476433 10.045385 5.733903 15 C 5.743516 6.938357 3.180541 10.374726 6.788659 16 C 4.729548 6.442522 1.300661 8.885580 5.999216 17 C 6.068698 8.067971 2.302817 7.749418 7.380842 18 C 5.264116 7.382424 1.381663 6.857074 6.567278 19 C 8.224917 10.370615 6.488148 1.157402 9.082048 20 C 5.637611 7.871230 2.467400 5.383586 6.858873 21 C 6.541184 8.786094 3.729554 4.825830 7.717075 22 C 7.255309 9.500361 4.874467 3.505107 8.323584 23 C 7.174351 9.384542 5.086548 2.591375 8.151656 24 C 6.358364 8.531259 4.254263 3.505660 7.339967 25 C 5.537524 7.735910 2.876115 4.827044 6.652688 26 C 4.023094 4.375550 4.426802 11.337446 4.657906 27 C 4.395578 4.489880 5.188317 11.514795 4.783553 28 C 5.476272 5.062841 6.534249 12.830132 5.627327 29 C 6.166306 5.513935 7.205061 13.913455 6.297256 30 C 5.907567 5.417241 6.681981 13.776717 6.202033 31 C 4.903120 4.865948 5.356576 12.553430 5.430046 32 H 2.098294 2.150990 6.361445 9.625080 1.081060 33 H 3.229557 2.145926 6.159738 12.257716 3.146792 34 H 3.250111 5.039175 1.920011 8.151030 4.392820 35 H 5.092197 6.131705 3.316642 10.936965 6.147866 36 H 6.943566 8.962497 3.345269 7.701464 8.240179 37 H 6.911842 9.107061 4.065528 5.629614 8.110810 38 H 8.082895 10.306060 5.830629 3.487286 9.118253 39 H 6.613889 8.678237 4.894416 3.488332 7.476659 40 H 5.131948 7.228337 2.532304 5.640004 6.225942 41 H 4.191112 4.563621 4.939691 10.716589 4.592845 42 H 7.111664 6.237831 8.277682 14.915725 7.120234 43 H 6.701004 6.082407 7.437746 14.683333 6.967109 44 H 3.266048 3.955235 4.073788 10.944642 4.121096 45 H 2.527240 4.182729 2.756292 9.189165 3.751259 46 H 5.641279 6.969480 3.005486 9.657209 6.671764 47 H 6.641864 7.926148 3.474286 10.554120 7.748290 48 H 6.090540 6.952405 4.187062 11.338801 6.994778 11 12 13 14 15 11 C 0.000000 12 C 2.526146 0.000000 13 C 3.390974 1.551711 0.000000 14 C 4.799083 2.544424 1.563225 0.000000 15 C 5.897789 3.918820 2.562552 1.535150 0.000000 16 C 5.462620 2.976828 2.526389 1.506935 2.481671 17 C 7.239143 4.809124 4.825250 3.916769 4.665035 18 C 6.686429 4.391012 4.275003 3.672851 4.350956 19 C 10.358503 8.947774 8.922423 8.919758 9.277877 20 C 7.391722 5.362253 5.284892 4.937152 5.489335 21 C 8.368529 6.395485 6.521955 6.142971 6.775308 22 C 9.240965 7.469379 7.586086 7.340188 7.892856 23 C 9.242361 7.658079 7.620150 7.538596 7.942856 24 C 8.367735 6.821726 6.596200 6.599902 6.886106 25 C 7.400035 5.630756 5.345097 5.240316 5.575252 26 C 3.313140 2.515598 1.525461 2.537329 2.998011 27 C 3.738809 3.583950 2.536362 3.621039 3.662670 28 C 4.396398 4.719052 3.806062 4.763658 4.651929 29 C 4.696304 5.076546 4.348404 5.118546 5.091895 30 C 4.359060 4.386276 3.844256 4.417088 4.634243 31 C 3.668969 3.103764 2.557277 3.122681 3.614958 32 H 3.131453 4.464018 5.221926 6.637911 7.639005 33 H 1.080374 2.860636 3.598024 4.874946 5.922476 34 H 4.401829 2.664021 1.930570 2.481918 3.077081 35 H 4.909957 2.738145 2.163836 1.091725 2.153314 36 H 8.162027 5.770252 5.884780 4.952557 5.661562 37 H 8.609036 6.547697 6.810624 6.305292 7.047583 38 H 10.072802 8.327336 8.545099 8.269016 8.869942 39 H 8.617747 7.278265 6.938155 7.076281 7.229187 40 H 6.859870 5.149714 4.633951 4.619265 4.804784 41 H 4.034676 3.830470 2.733430 3.865120 3.816604 42 H 5.526338 6.123498 5.431212 6.168420 6.054705 43 H 4.999566 5.062615 4.689738 5.088638 5.345009 44 H 2.720304 1.089661 2.184899 2.813088 4.225145 45 H 3.297644 1.089280 2.176737 2.737704 4.183415 46 H 6.079711 4.222615 2.784062 2.169344 1.091279 47 H 6.848219 4.710748 3.511998 2.171224 1.091847 48 H 5.884003 4.244484 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431483 0.000000 18 C 2.228449 1.363602 0.000000 19 C 7.737611 6.605459 5.699676 0.000000 20 C 3.598321 2.533150 1.473567 4.226184 0.000000 21 C 4.717574 3.027139 2.500934 3.716514 1.399112 22 C 5.973063 4.402207 3.771731 2.451990 2.418992 23 C 6.320148 5.196343 4.265711 1.433973 2.792211 24 C 5.542396 4.933610 3.763196 2.452129 2.418944 25 C 4.161027 3.753905 2.487157 3.717378 1.398333 26 C 3.869686 6.254432 5.761917 10.288491 6.767380 27 C 4.877304 7.243269 6.561745 10.530421 7.377862 28 C 6.126841 8.530628 7.910407 11.866054 8.755180 29 C 6.576014 8.989322 8.553949 12.910134 9.549260 30 C 5.870141 8.219058 7.962904 12.722906 9.093106 31 C 4.531445 6.861609 6.611894 11.479280 7.764565 32 H 6.785596 7.984403 7.082595 8.880295 7.163648 33 H 5.739849 7.647279 7.230521 11.274157 8.085507 34 H 2.440648 4.189964 3.175371 7.094638 3.780770 35 H 2.120351 4.267110 4.331995 9.797969 5.703135 36 H 3.489488 1.079293 2.205142 6.597060 2.932777 37 H 4.820241 2.742032 2.723901 4.581614 2.158308 38 H 6.858804 5.066152 4.644142 2.672957 3.401453 39 H 6.184482 5.870681 4.631904 2.673274 3.401499 40 H 3.784543 4.022165 2.686845 4.590157 2.148075 41 H 4.899760 7.145567 6.290590 9.775127 6.920366 42 H 7.639172 10.054593 9.629476 13.928096 10.619058 43 H 6.510913 8.775399 8.659511 13.611479 9.864679 44 H 3.387561 5.160613 5.010434 9.858909 6.122949 45 H 2.569546 3.956046 3.547194 8.105941 4.479201 46 H 2.769329 4.791493 4.198180 8.597312 5.102141 47 H 2.685139 4.464783 4.392179 9.447890 5.588099 48 H 3.436933 5.698770 5.407195 10.257716 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398245 0.000000 24 C 2.784294 2.421962 1.397429 0.000000 25 C 2.410207 2.784519 2.405875 1.384468 0.000000 26 C 8.031863 9.070874 9.025892 7.925276 6.718621 27 C 8.702408 9.609335 9.366057 8.152003 7.069652 28 C 10.082509 10.990748 10.724970 9.489964 8.430668 29 C 10.839102 11.846296 11.706755 10.527128 9.387302 30 C 10.316626 11.422726 11.445233 10.360546 9.133038 31 C 8.963106 10.091979 10.173964 9.140533 7.882382 32 H 7.931844 8.370389 8.093510 7.335524 6.839759 33 H 9.088271 10.046419 10.107006 9.216722 8.168213 34 H 5.105166 5.995853 5.839343 4.726835 3.539158 35 H 6.797060 8.065468 8.393858 7.543032 6.170824 36 H 2.929228 4.246295 5.260330 5.271279 4.275231 37 H 1.083875 2.131764 3.383447 3.867962 3.396990 38 H 2.144865 1.083640 2.155131 3.403515 3.868136 39 H 3.868053 3.403666 2.154324 1.083766 2.145888 40 H 3.390855 3.867322 3.388192 2.140583 1.082823 41 H 8.263823 9.056504 8.681616 7.414655 6.433203 42 H 11.915816 12.912271 12.744346 11.544292 10.425919 43 H 11.040899 12.199081 12.305161 11.267149 10.007151 44 H 7.076862 8.229086 8.540038 7.772021 6.543513 45 H 5.409953 6.503150 6.798032 6.086309 4.904965 46 H 6.455259 7.444949 7.325264 6.172222 4.940571 47 H 6.782551 7.941418 8.097190 7.135607 5.821567 48 H 7.837319 8.942386 8.944900 7.837961 6.554827 26 27 28 29 30 26 C 0.000000 27 C 1.392555 0.000000 28 C 2.402417 1.383633 0.000000 29 C 2.823023 2.427174 1.382909 0.000000 30 C 2.441789 2.784342 2.377388 1.389073 0.000000 31 C 1.392725 2.374711 2.713573 2.389448 1.382164 32 H 5.626376 5.613548 6.430512 7.190397 7.201364 33 H 3.165437 3.688510 4.093159 4.082768 3.605974 34 H 3.200433 3.617306 4.999647 5.880576 5.636123 35 H 2.762653 4.037380 4.989126 5.046224 4.094191 36 H 7.308973 8.318920 9.601053 10.029733 9.215646 37 H 8.331568 9.142590 10.508456 11.151131 10.504499 38 H 10.046169 10.630380 12.013542 12.839058 12.369005 39 H 8.149245 8.192019 9.477449 10.607184 10.581982 40 H 5.905017 6.139409 7.478370 8.484693 8.322868 41 H 2.145763 1.081263 2.143863 3.400161 3.865477 42 H 3.905875 3.401546 2.144071 1.083107 2.163084 43 H 3.407289 3.867057 3.375436 2.163431 1.083323 44 H 2.739871 3.987937 4.920301 4.975416 4.040120 45 H 3.460999 4.488560 5.708032 6.129172 5.423416 46 H 3.319658 3.649093 4.727891 5.433636 5.217443 47 H 4.007892 4.724299 5.633916 5.957120 5.405118 48 H 2.671985 3.194765 3.927404 4.236617 3.850456 31 32 33 34 35 31 C 0.000000 32 H 6.466926 0.000000 33 H 3.108919 4.161379 0.000000 34 H 4.434601 5.023417 4.981010 0.000000 35 H 2.827890 7.126646 4.780271 3.483902 0.000000 36 H 7.860867 8.795277 8.574437 5.230607 5.211467 37 H 9.129072 8.392948 9.261730 5.632954 6.806472 38 H 11.022834 9.123080 10.880976 7.018059 8.931568 39 H 9.437775 7.382075 9.493372 5.012862 8.081809 40 H 7.130778 6.479183 7.590567 2.756852 5.632921 41 H 3.363415 5.279311 4.251643 3.182738 4.521270 42 H 3.383812 7.968778 4.847114 6.933353 6.052400 43 H 2.132495 7.987162 4.103318 6.554121 4.562688 44 H 2.799966 5.158785 2.678039 3.644735 2.561331 45 H 4.098928 4.602317 3.784086 2.559297 3.028767 46 H 4.242264 7.414947 6.258906 2.653813 3.060116 47 H 4.428881 8.596059 6.840325 3.882021 2.514176 48 H 3.069564 7.887958 5.750311 3.754801 2.473952 36 37 38 39 40 36 H 0.000000 37 H 2.316981 0.000000 38 H 4.708590 2.455979 0.000000 39 H 6.282695 4.951694 4.298184 0.000000 40 H 4.744374 4.292295 4.950947 2.470224 0.000000 41 H 8.221515 8.815276 10.099908 7.352041 5.456999 42 H 11.091002 12.233387 13.910222 11.583341 9.503053 43 H 9.723123 11.144956 13.113488 11.541418 9.239360 44 H 6.056258 7.087420 9.032934 8.286898 6.107821 45 H 4.864499 5.513162 7.318989 6.656186 4.598755 46 H 5.799058 6.885467 8.468926 6.399479 4.061798 47 H 5.351763 6.962995 8.869543 7.555287 5.164322 48 H 6.691943 8.110863 9.929617 8.105602 5.719826 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478709 5.974521 4.513818 0.000000 45 H 4.571398 7.186931 6.069468 1.770140 0.000000 46 H 3.490866 6.387360 6.050808 4.763295 4.411514 47 H 4.893559 6.870236 5.983319 4.909167 4.829083 48 H 3.557934 5.131684 4.545045 4.417845 4.744987 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772475 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299139 0.0724513 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4534714679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000023 -0.000038 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2373 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2604 447. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 0.000000457 0.000000104 2 9 -0.000000704 0.000001390 0.000001014 3 9 -0.000001707 0.000000795 0.000000991 4 8 -0.000000965 0.000001670 -0.000001448 5 7 0.000001547 -0.000002623 0.000003041 6 7 0.000001083 -0.000005103 -0.000004887 7 7 0.000002926 -0.000004778 -0.000002993 8 7 0.000001431 -0.000000891 0.000000638 9 7 0.000000352 -0.000002792 -0.000000143 10 6 -0.000001722 0.000006300 0.000004931 11 6 0.000000667 0.000003116 0.000000947 12 6 0.000000564 0.000004506 0.000001386 13 6 0.000001759 -0.000003258 0.000001233 14 6 -0.000000287 0.000001509 -0.000000798 15 6 -0.000000891 -0.000000212 -0.000000809 16 6 -0.000002748 0.000001129 0.000000125 17 6 0.000000861 -0.000000389 0.000000827 18 6 -0.000001063 0.000000464 -0.000000187 19 6 -0.000001709 -0.000000621 -0.000002484 20 6 -0.000000292 -0.000000583 -0.000000909 21 6 -0.000000035 -0.000000586 0.000000676 22 6 -0.000001255 -0.000000743 0.000000141 23 6 0.000000677 -0.000001967 -0.000000828 24 6 0.000000126 -0.000001500 -0.000000754 25 6 -0.000000954 -0.000000543 -0.000000698 26 6 0.000000912 0.000000789 -0.000000160 27 6 -0.000001498 0.000000625 0.000000998 28 6 0.000002010 0.000000334 -0.000002814 29 6 -0.000000422 0.000000649 0.000001737 30 6 -0.000000713 0.000001363 0.000000924 31 6 0.000001227 0.000000697 -0.000001300 32 1 0.000000850 -0.000001752 0.000000258 33 1 0.000000885 -0.000000249 0.000000710 34 1 -0.000000350 0.000000002 0.000000196 35 1 0.000000431 0.000000526 0.000000564 36 1 -0.000000306 0.000000224 -0.000000055 37 1 0.000000154 -0.000000496 -0.000000359 38 1 -0.000000057 -0.000001231 -0.000000667 39 1 -0.000000709 -0.000001262 -0.000000990 40 1 -0.000000439 -0.000000687 -0.000000553 41 1 -0.000000156 -0.000000148 0.000000236 42 1 0.000000192 0.000001100 0.000000143 43 1 0.000000477 0.000001397 0.000000717 44 1 0.000000862 -0.000000027 0.000001391 45 1 0.000000373 -0.000000125 -0.000000065 46 1 -0.000000669 0.000000769 -0.000000091 47 1 -0.000000565 0.000001433 -0.000000018 48 1 -0.000000696 0.000001323 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000001545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003754 RMS 0.000000622 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= -2.01D-10 DEPred=-5.91D-10 R= 3.40D-01 Trust test= 3.40D-01 RLast= 3.68D-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 --- 0.00194 0.00279 0.00323 0.00356 0.00818 Eigenvalues --- 0.00963 0.01119 0.01303 0.01568 0.01640 Eigenvalues --- 0.01813 0.01883 0.02049 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 0.02347 Eigenvalues --- 0.02426 0.02506 0.02532 0.03153 0.04373 Eigenvalues --- 0.04603 0.04901 0.05088 0.05404 0.05529 Eigenvalues --- 0.05608 0.05956 0.06024 0.06742 0.06897 Eigenvalues --- 0.07218 0.08400 0.08580 0.09559 0.12669 Eigenvalues --- 0.15238 0.15693 0.15954 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16024 Eigenvalues --- 0.16036 0.16102 0.16186 0.16916 0.17298 Eigenvalues --- 0.18686 0.19335 0.20595 0.22022 0.22259 Eigenvalues --- 0.22319 0.23001 0.23266 0.23411 0.23668 Eigenvalues --- 0.23927 0.24147 0.24601 0.24884 0.24991 Eigenvalues --- 0.24999 0.25122 0.25449 0.25828 0.25848 Eigenvalues --- 0.27652 0.29059 0.29517 0.30064 0.30288 Eigenvalues --- 0.30880 0.32852 0.33986 0.34556 0.34681 Eigenvalues --- 0.34704 0.34901 0.35028 0.35068 0.35465 Eigenvalues --- 0.35534 0.35560 0.35573 0.35592 0.35633 Eigenvalues --- 0.35753 0.35912 0.36033 0.36147 0.36327 Eigenvalues --- 0.38248 0.40225 0.40542 0.42258 0.42808 Eigenvalues --- 0.43337 0.43767 0.46047 0.46256 0.46944 Eigenvalues --- 0.47041 0.47176 0.47251 0.47380 0.48066 Eigenvalues --- 0.48422 0.48599 0.49543 0.51555 0.52516 Eigenvalues --- 0.52650 0.53614 0.54020 0.56100 0.60487 Eigenvalues --- 0.65431 0.66561 1.30860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.86814449D-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: 0.94804 0.05196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24728 0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56428 R4 2.54419 -0.00000 -0.00000 -0.00000 -0.00000 2.54419 R5 2.65928 -0.00000 -0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55586 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 -0.00000 0.00000 0.00000 2.53897 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 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 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45789 0.00000 0.00000 0.00000 0.00000 2.45789 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93231 0.00000 -0.00000 0.00000 0.00000 2.93231 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 2.88270 0.00000 -0.00000 0.00000 0.00000 2.88271 R23 2.90101 0.00000 -0.00000 0.00000 0.00000 2.90101 R24 2.84770 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 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R40 2.61626 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 2.63155 -0.00000 0.00000 -0.00000 -0.00000 2.63155 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 2.04677 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 1.86277 -0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 -0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 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 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89731 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 -0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91598 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91524 -0.00000 -0.00000 -0.00000 -0.00000 1.91524 A22 1.92451 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 -0.00000 -0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 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 1.90809 A31 1.90144 0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 A35 1.93360 -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 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.899059D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926494 6.673674 2 9 0 -1.989260 10.819209 2.821688 3 9 0 2.367756 9.376069 -0.054740 4 8 0 1.084476 8.418414 4.470023 5 7 0 1.125816 11.197538 5.089248 6 7 0 2.143254 10.918538 5.935555 7 7 0 2.702116 12.623076 4.566748 8 7 0 -0.492354 7.381508 6.489985 9 7 0 3.769308 4.254630 11.990068 10 6 0 3.060277 11.796642 5.583572 11 6 0 1.480208 12.213067 4.284089 12 6 0 -0.101834 10.427960 5.115920 13 6 0 -0.055075 9.191363 4.179729 14 6 0 -1.351186 8.339269 4.373896 15 6 0 -1.368942 7.117932 3.443999 16 6 0 -1.478352 7.879586 5.803365 17 6 0 -2.193844 7.228727 8.034188 18 6 0 -0.874538 7.012745 7.765503 19 6 0 2.985386 4.722446 11.278593 20 6 0 0.121012 6.429807 8.682269 21 6 0 -0.114476 6.371323 10.060181 22 6 0 0.818206 5.809996 10.914147 23 6 0 2.013881 5.301807 10.397234 24 6 0 2.264407 5.361850 9.023757 25 6 0 1.322475 5.922355 8.177974 26 6 0 0.069852 9.649357 2.730015 27 6 0 1.179026 9.294914 1.966268 28 6 0 1.283490 9.734328 0.658428 29 6 0 0.320697 10.524802 0.057913 30 6 0 -0.791108 10.885648 0.808383 31 6 0 -0.892896 10.445719 2.114706 32 1 0 4.018826 11.848034 6.080799 33 1 0 0.825161 12.618347 3.526547 34 1 0 0.912723 7.973416 5.322998 35 1 0 -2.207689 8.974782 4.140684 36 1 0 -2.744105 7.002965 8.934809 37 1 0 -1.027564 6.782089 10.475301 38 1 0 0.628864 5.770766 11.980395 39 1 0 3.191679 4.967662 8.624595 40 1 0 1.511241 5.963544 7.112527 41 1 0 1.954041 8.677477 2.398998 42 1 0 0.441067 10.847311 -0.969033 43 1 0 -1.579578 11.502597 0.394528 44 1 0 -0.929770 11.081046 4.841399 45 1 0 -0.240007 10.104698 6.146910 46 1 0 -0.486816 6.499189 3.616917 47 1 0 -2.259925 6.514097 3.627467 48 1 0 -1.377231 7.427872 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917652 0.000000 3 F 8.714958 5.416648 0.000000 4 O 4.647817 4.234227 4.799728 0.000000 5 N 5.481960 3.871519 5.596497 2.847574 0.000000 6 N 5.977034 5.175297 6.189769 3.085354 1.352500 7 N 7.665595 5.320543 5.658004 4.506140 2.188581 8 N 2.551363 5.245467 7.415655 2.764383 4.375229 9 N 9.342030 12.661516 13.163239 9.005359 10.139691 10 C 7.254503 5.837911 6.174894 4.068932 2.084568 11 C 6.630303 4.014805 5.259442 3.819760 1.343567 12 C 4.117836 2.996490 5.825896 2.421320 1.449167 13 C 4.045177 2.869709 4.882105 1.407230 2.499293 14 C 2.847114 2.994427 5.875228 2.438843 3.849282 15 C 3.697812 3.804145 5.594933 2.960277 5.057059 16 C 1.734573 4.218152 7.165849 2.938745 4.277904 17 C 1.718389 6.332738 9.531528 4.986583 5.953509 18 C 2.540040 6.338223 8.789423 4.083360 5.355021 19 C 8.187418 11.551487 12.267114 7.976857 9.148377 20 C 3.984813 7.620138 9.490187 4.756662 6.053981 21 C 4.699688 8.700246 10.839815 6.072720 7.038526 22 C 6.072295 9.922800 11.637631 6.957117 7.940383 23 C 6.758202 10.190964 11.223573 6.760833 7.982670 24 C 6.291557 9.292045 9.926920 5.609930 7.129657 25 C 4.977353 7.977253 8.988789 4.476143 6.116082 26 C 5.273560 2.370000 3.620761 2.360574 3.012956 27 C 6.427562 3.618460 2.346090 2.654427 3.657296 28 C 7.590270 4.070326 1.346325 4.037264 4.668834 29 C 7.835895 3.614004 2.350049 4.948429 5.139564 30 C 6.923941 2.343795 3.605861 4.797152 4.700816 31 C 5.610576 1.356957 4.059864 3.683407 3.672647 32 H 8.042780 6.912118 6.817733 4.792421 3.126632 33 H 6.810458 3.413897 5.071251 4.312405 2.133337 34 H 4.118819 4.772483 5.744965 0.977286 3.239600 35 H 2.847527 2.278019 6.220716 3.355049 4.117362 36 H 2.453644 7.245948 10.610124 6.049449 6.881793 37 H 4.423397 8.706377 11.363921 6.572795 7.289912 38 H 6.768922 10.780689 12.683313 7.976422 8.785484 39 H 7.115222 9.734293 9.769532 5.797280 7.455054 40 H 4.919302 7.364936 7.984276 3.631989 5.624669 41 H 6.569809 4.507250 2.584573 2.261063 3.778109 42 H 8.867499 4.502982 2.590872 5.991398 6.106907 43 H 7.360157 2.554596 4.506153 5.763595 5.427026 44 H 4.183766 2.295715 6.144330 3.359273 2.073748 45 H 3.538213 3.824593 6.766963 2.722086 2.044118 46 H 4.193713 4.642446 5.468646 2.623009 5.181006 47 H 3.433649 4.388226 6.570005 3.939714 5.961096 48 H 4.592909 3.472099 4.882119 3.366825 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.445718 6.432536 0.000000 9 N 9.149254 11.237235 7.628239 0.000000 10 C 1.317532 1.358383 5.739006 9.921081 0.000000 11 C 2.200630 1.319493 5.665770 11.311887 2.087747 12 C 2.439854 3.603090 3.364734 10.017467 3.477202 13 C 3.301319 4.419111 2.967166 9.999931 4.296937 14 C 4.615465 5.900632 2.476435 10.045387 5.733913 15 C 5.743516 6.938349 3.180552 10.374748 6.788673 16 C 4.729559 6.442533 1.300662 8.885580 5.999233 17 C 6.068722 8.067996 2.302818 7.749414 7.380864 18 C 5.264124 7.382432 1.381664 6.857073 6.567288 19 C 8.224889 10.370586 6.488147 1.157403 9.082021 20 C 5.637607 7.871226 2.467400 5.383585 6.858872 21 C 6.541181 8.786092 3.729553 4.825829 7.717070 22 C 7.255297 9.500350 4.874467 3.505106 8.323572 23 C 7.174328 9.384520 5.086547 2.591375 8.151636 24 C 6.358337 8.531232 4.254263 3.505661 7.339947 25 C 5.537505 7.735892 2.876115 4.827044 6.652678 26 C 4.023096 4.375547 4.426804 11.337444 4.657925 27 C 4.395580 4.489874 5.188319 11.514798 4.783580 28 C 5.476278 5.062839 6.534252 12.830138 5.627358 29 C 6.166312 5.513937 7.205061 13.913457 6.297283 30 C 5.907575 5.417248 6.681980 13.776714 6.202057 31 C 4.903127 4.865954 5.356575 12.553426 5.430065 32 H 2.098292 2.150991 6.361450 9.625046 1.081060 33 H 3.229557 2.145926 6.159733 12.257689 3.146791 34 H 3.250103 5.039164 1.920015 8.151028 4.392828 35 H 5.092195 6.131701 3.316642 10.936962 6.147868 36 H 6.943595 8.962529 3.345271 7.701461 8.240205 37 H 6.911845 9.107066 4.065525 5.629613 8.110808 38 H 8.082885 10.306051 5.830628 3.487284 9.118240 39 H 6.613854 8.678200 4.894417 3.488334 7.476634 40 H 5.131927 7.228316 2.532306 5.640005 6.225934 41 H 4.191108 4.563607 4.939693 10.716594 4.592870 42 H 7.111670 6.237833 8.277683 14.915727 7.120262 43 H 6.701013 6.082417 7.437743 14.683328 6.967130 44 H 3.266046 3.955235 4.073788 10.944622 4.121089 45 H 2.527239 4.182729 2.756292 9.189145 3.751253 46 H 5.641276 6.969467 3.005501 9.657240 6.671777 47 H 6.641864 7.926142 3.474294 10.554143 7.748302 48 H 6.090539 6.952395 4.187073 11.338826 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390970 1.551713 0.000000 14 C 4.799080 2.544428 1.563224 0.000000 15 C 5.897780 3.918823 2.562550 1.535151 0.000000 16 C 5.462630 2.976843 2.526394 1.506937 2.481672 17 C 7.239167 4.809146 4.825259 3.916773 4.665037 18 C 6.686435 4.391020 4.275005 3.672854 4.350965 19 C 10.358477 8.947757 8.922415 8.919759 9.277898 20 C 7.391718 5.362251 5.284890 4.937154 5.489349 21 C 8.368526 6.395482 6.521953 6.142972 6.775321 22 C 9.240954 7.469371 7.586082 7.340188 7.892872 23 C 9.242341 7.658066 7.620144 7.538597 7.942876 24 C 8.367711 6.821712 6.596194 6.599905 6.886127 25 C 7.400018 5.630747 5.345093 5.240319 5.575271 26 C 3.313134 2.515600 1.525463 2.537326 2.998002 27 C 3.738799 3.583951 2.536363 3.621037 3.662661 28 C 4.396392 4.719055 3.806065 4.763655 4.651917 29 C 4.696303 5.076548 4.348405 5.118540 5.091878 30 C 4.359065 4.386279 3.844258 4.417082 4.634226 31 C 3.668973 3.103769 2.557279 3.122676 3.614942 32 H 3.131453 4.464016 5.221938 6.637920 7.639020 33 H 1.080374 2.860633 3.598011 4.874936 5.922455 34 H 4.401819 2.664018 1.930568 2.481920 3.077091 35 H 4.909953 2.738145 2.163834 1.091724 2.153313 36 H 8.162057 5.770278 5.884790 4.952561 5.661562 37 H 8.609039 6.547696 6.810622 6.305290 7.047591 38 H 10.072793 8.327328 8.545095 8.269016 8.869957 39 H 8.617715 7.278248 6.938148 7.076284 7.229212 40 H 6.859852 5.149705 4.633947 4.619270 4.804806 41 H 4.034660 3.830467 2.733428 3.865118 3.816599 42 H 5.526337 6.123500 5.431213 6.168415 6.054689 43 H 4.999574 5.062619 4.689740 5.088632 5.344991 44 H 2.720304 1.089661 2.184902 2.813093 4.225148 45 H 3.297645 1.089280 2.176736 2.737706 4.183419 46 H 6.079696 4.222614 2.784055 2.169343 1.091279 47 H 6.848212 4.710751 3.511995 2.171224 1.091846 48 H 5.883990 4.244484 2.834337 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605455 5.699674 0.000000 20 C 3.598321 2.533148 1.473566 4.226183 0.000000 21 C 4.717574 3.027138 2.500933 3.716513 1.399113 22 C 5.973063 4.402205 3.771730 2.451990 2.418992 23 C 6.320148 5.196341 4.265710 1.433972 2.792211 24 C 5.542397 4.933608 3.763195 2.452128 2.418944 25 C 4.161028 3.753902 2.487157 3.717377 1.398333 26 C 3.869690 6.254440 5.761921 10.288487 6.767381 27 C 4.877307 7.243275 6.561749 10.530422 7.377866 28 C 6.126844 8.530634 7.910412 11.866057 8.755184 29 C 6.576014 8.989326 8.553950 12.910134 9.549260 30 C 5.870141 8.219063 7.962905 12.722903 9.093105 31 C 4.531446 6.861616 6.611895 11.479275 7.764564 32 H 6.785611 7.984422 7.082603 8.880263 7.163644 33 H 5.739855 7.647302 7.230526 11.274132 8.085501 34 H 2.440655 4.189973 3.175378 7.094635 3.780772 35 H 2.120352 4.267115 4.331996 9.797966 5.703134 36 H 3.489490 1.079293 2.205142 6.597057 2.932777 37 H 4.820239 2.742030 2.723900 4.581613 2.158308 38 H 6.858803 5.066151 4.644141 2.672957 3.401453 39 H 6.184484 5.870678 4.631904 2.673274 3.401499 40 H 3.784546 4.022164 2.686846 4.590156 2.148075 41 H 4.899762 7.145572 6.290594 9.775129 6.920370 42 H 7.639171 10.054596 9.629477 13.928097 10.619059 43 H 6.510911 8.775402 8.659510 13.611473 9.864677 44 H 3.387575 5.160634 5.010440 9.858889 6.122944 45 H 2.569561 3.956072 3.547203 8.105921 4.479197 46 H 2.769331 4.791498 4.198194 8.597341 5.102162 47 H 2.685134 4.464779 4.392184 9.447911 5.588111 48 H 3.436934 5.698771 5.407203 10.257739 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398246 0.000000 24 C 2.784294 2.421963 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031863 9.070873 9.025890 7.925275 6.718621 27 C 8.702412 9.609339 9.366060 8.152006 7.069655 28 C 10.082513 10.990753 10.724974 9.489968 8.430672 29 C 10.839102 11.846296 11.706755 10.527129 9.387304 30 C 10.316624 11.422723 11.445230 10.360545 9.133038 31 C 8.963103 10.091975 10.173960 9.140530 7.882380 32 H 7.931837 8.370373 8.093486 7.335501 6.839746 33 H 9.088268 10.046409 10.106986 9.216697 8.168195 34 H 5.105168 5.995854 5.839342 4.726832 3.539158 35 H 6.797057 8.065464 8.393856 7.543031 6.170825 36 H 2.929229 4.246294 5.260328 5.271277 4.275229 37 H 1.083874 2.131764 3.383447 3.867963 3.396990 38 H 2.144864 1.083639 2.155131 3.403516 3.868136 39 H 3.868053 3.403667 2.154324 1.083766 2.145888 40 H 3.390856 3.867323 3.388192 2.140583 1.082823 41 H 8.263827 9.056508 8.681620 7.414658 6.433206 42 H 11.915816 12.912271 12.744348 11.544293 10.425920 43 H 11.040894 12.199076 12.305156 11.267146 10.007149 44 H 7.076855 8.229074 8.540022 7.772007 6.543503 45 H 5.409948 6.503140 6.798016 6.086291 4.904952 46 H 6.455280 7.444973 7.325292 6.172251 4.940598 47 H 6.782562 7.941432 8.097210 7.135629 5.821586 48 H 7.837331 8.942402 8.944921 7.837985 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392554 0.000000 28 C 2.402417 1.383634 0.000000 29 C 2.823022 2.427174 1.382909 0.000000 30 C 2.441789 2.784342 2.377389 1.389073 0.000000 31 C 1.392725 2.374710 2.713573 2.389447 1.382164 32 H 5.626396 5.613577 6.430546 7.190428 7.201390 33 H 3.165417 3.688482 4.093134 4.082748 3.605965 34 H 3.200433 3.617307 4.999649 5.880577 5.636123 35 H 2.762649 4.037376 4.989122 5.046217 4.094183 36 H 7.308982 8.318927 9.601060 10.029737 9.215651 37 H 8.331567 9.142592 10.508458 11.151129 10.504495 38 H 10.046168 10.630383 12.013547 12.839057 12.369001 39 H 8.149242 8.192021 9.477453 10.607185 10.581981 40 H 5.905018 6.139412 7.478374 8.484695 8.322869 41 H 2.145761 1.081264 2.143865 3.400162 3.865477 42 H 3.905874 3.401546 2.144070 1.083107 2.163085 43 H 3.407289 3.867057 3.375437 2.163432 1.083322 44 H 2.739876 3.987940 4.920306 4.975420 4.040126 45 H 3.461000 4.488560 5.708034 6.129172 5.423418 46 H 3.319644 3.649076 4.727871 5.433613 5.217421 47 H 4.007884 4.724290 5.633904 5.957104 5.405101 48 H 2.671975 3.194757 3.927392 4.236597 3.850433 31 32 33 34 35 31 C 0.000000 32 H 6.466947 0.000000 33 H 3.108912 4.161379 0.000000 34 H 4.434601 5.023425 4.980993 0.000000 35 H 2.827883 7.126648 4.780263 3.483902 0.000000 36 H 7.860874 8.795300 8.574467 5.230616 5.211472 37 H 9.129068 8.392945 9.261733 5.632957 6.806466 38 H 11.022829 9.123063 10.880968 7.018061 8.931563 39 H 9.437771 7.382046 9.493339 5.012858 8.081809 40 H 7.130778 6.479173 7.590545 2.756851 5.632925 41 H 3.363414 5.279340 4.251611 3.182738 4.521267 42 H 3.383812 7.968810 4.847096 6.933353 6.052395 43 H 2.132495 7.987185 4.103317 6.554121 4.562680 44 H 2.799974 5.158777 2.678043 3.644733 2.561333 45 H 4.098930 4.602309 3.784088 2.559292 3.028766 46 H 4.242245 7.414963 6.258878 2.653822 3.060114 47 H 4.428867 8.596071 6.840308 3.882027 2.514178 48 H 3.069543 7.887975 5.750284 3.754812 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708591 2.455979 0.000000 39 H 6.282693 4.951694 4.298185 0.000000 40 H 4.744373 4.292295 4.950948 2.470223 0.000000 41 H 8.221520 8.815280 10.099913 7.352043 5.457002 42 H 11.091006 12.233385 13.910222 11.583343 9.503056 43 H 9.723127 11.144950 13.113482 11.541415 9.239360 44 H 6.056283 7.087415 9.032922 8.286880 6.107813 45 H 4.864528 5.513162 7.318979 6.656165 4.598743 46 H 5.799062 6.885483 8.468949 6.399511 4.061827 47 H 5.351756 6.963000 8.869557 7.555312 5.164343 48 H 6.691942 8.110870 9.929632 8.105629 5.719851 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524225 0.000000 44 H 4.478708 5.974525 4.513825 0.000000 45 H 4.571395 7.186931 6.069470 1.770138 0.000000 46 H 3.490853 6.387337 6.050786 4.763295 4.411516 47 H 4.893553 6.870220 5.983302 4.909171 4.829086 48 H 3.557934 5.131664 4.545021 4.417844 4.744988 46 47 48 46 H 0.000000 47 H 1.773203 0.000000 48 H 1.772476 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299136 0.0724514 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4529862996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000058 0.000000757 -0.000000132 2 9 -0.000000281 0.000001334 0.000000665 3 9 -0.000001078 0.000000587 0.000000497 4 8 -0.000000705 0.000000891 -0.000000959 5 7 0.000001722 -0.000001886 0.000000954 6 7 -0.000000405 -0.000000243 -0.000000369 7 7 0.000000832 -0.000000397 0.000001168 8 7 0.000000703 -0.000000392 0.000000339 9 7 -0.000000060 -0.000002444 -0.000000662 10 6 0.000001560 -0.000000413 -0.000000157 11 6 0.000001232 0.000000888 -0.000000053 12 6 0.000000238 0.000001891 0.000000922 13 6 0.000000704 -0.000001341 0.000000454 14 6 -0.000000710 0.000000465 -0.000000278 15 6 -0.000000507 0.000000170 -0.000000511 16 6 -0.000001188 0.000001518 0.000000190 17 6 0.000000403 0.000000044 0.000000199 18 6 -0.000000385 0.000000142 -0.000000394 19 6 -0.000001067 -0.000001225 -0.000001671 20 6 -0.000000094 -0.000000610 -0.000000566 21 6 0.000000015 -0.000000646 0.000000218 22 6 -0.000000537 -0.000000963 -0.000000234 23 6 0.000000011 -0.000001550 -0.000000913 24 6 -0.000000022 -0.000001454 -0.000000543 25 6 -0.000000814 -0.000000677 -0.000000581 26 6 0.000000436 0.000000483 0.000000223 27 6 -0.000001037 0.000000686 0.000000681 28 6 0.000001114 0.000000454 -0.000001192 29 6 -0.000000292 0.000000716 0.000001047 30 6 -0.000000376 0.000001344 0.000000670 31 6 0.000000980 0.000000800 -0.000000088 32 1 0.000000916 -0.000001353 0.000000233 33 1 0.000000789 -0.000000146 0.000000698 34 1 -0.000000214 -0.000000085 0.000000129 35 1 0.000000156 0.000000601 0.000000683 36 1 -0.000000188 0.000000227 -0.000000043 37 1 0.000000055 -0.000000486 -0.000000274 38 1 -0.000000053 -0.000001249 -0.000000626 39 1 -0.000000724 -0.000001304 -0.000000964 40 1 -0.000000518 -0.000000629 -0.000000577 41 1 -0.000000135 -0.000000113 -0.000000024 42 1 0.000000031 0.000001113 0.000000251 43 1 0.000000420 0.000001413 0.000000635 44 1 0.000000857 0.000000235 0.000000945 45 1 0.000000474 -0.000000037 0.000000178 46 1 -0.000000862 0.000000593 -0.000000260 47 1 -0.000000734 0.000001169 -0.000000086 48 1 -0.000000718 0.000001125 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001150 RMS 0.000000250 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= -4.13D-10 DEPred=-3.90D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.17D-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 --- 0.00205 0.00291 0.00355 0.00380 0.00821 Eigenvalues --- 0.00963 0.01108 0.01315 0.01487 0.01637 Eigenvalues --- 0.01813 0.01887 0.02052 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 0.02298 0.02311 0.02336 Eigenvalues --- 0.02454 0.02504 0.02534 0.03171 0.04368 Eigenvalues --- 0.04601 0.04919 0.05153 0.05398 0.05541 Eigenvalues --- 0.05612 0.05970 0.06574 0.06738 0.06924 Eigenvalues --- 0.07397 0.08365 0.08562 0.09562 0.12588 Eigenvalues --- 0.15367 0.15650 0.15963 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16012 Eigenvalues --- 0.16041 0.16056 0.16207 0.16933 0.17288 Eigenvalues --- 0.18729 0.19341 0.20842 0.21989 0.22072 Eigenvalues --- 0.22297 0.22984 0.23208 0.23389 0.23671 Eigenvalues --- 0.23897 0.24124 0.24565 0.24841 0.24991 Eigenvalues --- 0.25000 0.25153 0.25561 0.25843 0.26017 Eigenvalues --- 0.27405 0.29056 0.29651 0.29936 0.30211 Eigenvalues --- 0.31321 0.32872 0.33963 0.34554 0.34702 Eigenvalues --- 0.34722 0.34822 0.34952 0.35069 0.35472 Eigenvalues --- 0.35532 0.35568 0.35578 0.35598 0.35640 Eigenvalues --- 0.35764 0.35930 0.36049 0.36185 0.36362 Eigenvalues --- 0.38102 0.40415 0.40659 0.42267 0.42780 Eigenvalues --- 0.43294 0.43637 0.45995 0.46112 0.46779 Eigenvalues --- 0.46992 0.47190 0.47256 0.47444 0.47646 Eigenvalues --- 0.48218 0.48587 0.49750 0.51156 0.52498 Eigenvalues --- 0.52709 0.53261 0.54014 0.55880 0.60132 Eigenvalues --- 0.65030 0.66630 1.30529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.27777655D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05490401D-03 Quartic linear search produced a step of 0.01231. Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54419 -0.00000 -0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53897 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48977 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45789 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 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-0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 2.63155 -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 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.906942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978050 7.926507 6.673682 2 9 0 -1.989263 10.819203 2.821675 3 9 0 2.367772 9.376066 -0.054726 4 8 0 1.084477 8.418416 4.470024 5 7 0 1.125817 11.197544 5.089236 6 7 0 2.143272 10.918544 5.935520 7 7 0 2.702083 12.623122 4.566742 8 7 0 -0.492353 7.381509 6.489988 9 7 0 3.769294 4.254596 11.990062 10 6 0 3.060276 11.796671 5.583541 11 6 0 1.480179 12.213097 4.284092 12 6 0 -0.101829 10.427962 5.115923 13 6 0 -0.055074 9.191363 4.179732 14 6 0 -1.351185 8.339268 4.373899 15 6 0 -1.368940 7.117926 3.444007 16 6 0 -1.478351 7.879592 5.803370 17 6 0 -2.193840 7.228739 8.034196 18 6 0 -0.874536 7.012750 7.765507 19 6 0 2.985377 4.722420 11.278588 20 6 0 0.121012 6.429805 8.682271 21 6 0 -0.114472 6.371327 10.060185 22 6 0 0.818207 5.809991 10.914148 23 6 0 2.013875 5.301790 10.397232 24 6 0 2.264398 5.361829 9.023754 25 6 0 1.322468 5.922341 8.177973 26 6 0 0.069855 9.649356 2.730017 27 6 0 1.179032 9.294915 1.966276 28 6 0 1.283502 9.734324 0.658434 29 6 0 0.320709 10.524794 0.057914 30 6 0 -0.791101 10.885640 0.808377 31 6 0 -0.892893 10.445715 2.114700 32 1 0 4.018831 11.848066 6.080754 33 1 0 0.825113 12.618380 3.526568 34 1 0 0.912728 7.973420 5.323000 35 1 0 -2.207689 8.974778 4.140685 36 1 0 -2.744102 7.002978 8.934817 37 1 0 -1.027555 6.782102 10.475307 38 1 0 0.628867 5.770764 11.980397 39 1 0 3.191665 4.967631 8.624589 40 1 0 1.511231 5.963526 7.112526 41 1 0 1.954046 8.677480 2.399012 42 1 0 0.441084 10.847299 -0.969033 43 1 0 -1.579570 11.502585 0.394516 44 1 0 -0.929771 11.081043 4.841414 45 1 0 -0.239989 10.104696 6.146914 46 1 0 -0.486812 6.499186 3.616927 47 1 0 -2.259922 6.514091 3.627478 48 1 0 -1.377230 7.427863 2.397753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917657 0.000000 3 F 8.714959 5.416648 0.000000 4 O 4.647818 4.234230 4.799719 0.000000 5 N 5.481959 3.871523 5.596479 2.847575 0.000000 6 N 5.977048 5.175301 6.189724 3.085347 1.352498 7 N 7.665592 5.320536 5.658013 4.506168 2.188581 8 N 2.551363 5.245474 7.415650 2.764385 4.375238 9 N 9.342028 12.661531 13.163231 9.005366 10.139719 10 C 7.254513 5.837909 6.174864 4.068944 2.084567 11 C 6.630294 4.014801 5.259459 3.819784 1.343568 12 C 4.117832 2.996506 5.825893 2.421318 1.449166 13 C 4.045175 2.869716 4.882103 1.407229 2.499293 14 C 2.847114 2.994432 5.875229 2.438843 3.849285 15 C 3.697816 3.804149 5.594939 2.960277 5.057062 16 C 1.734572 4.218157 7.165849 2.938747 4.277907 17 C 1.718390 6.332745 9.531525 4.986584 5.953514 18 C 2.540040 6.338231 8.789418 4.083361 5.355030 19 C 8.187417 11.551501 12.267105 7.976863 9.148403 20 C 3.984813 7.620148 9.490180 4.756666 6.053996 21 C 4.699688 8.700257 10.839807 6.072722 7.038539 22 C 6.072294 9.922812 11.637622 6.957120 7.940400 23 C 6.758201 10.190977 11.223564 6.760838 7.982693 24 C 6.291556 9.292059 9.926913 5.609938 7.129683 25 C 4.977352 7.977264 8.988783 4.476150 6.116105 26 C 5.273559 2.370001 3.620760 2.360571 3.012948 27 C 6.427562 3.618461 2.346089 2.654420 3.657282 28 C 7.590272 4.070327 1.346324 4.037257 4.668820 29 C 7.835897 3.614003 2.350049 4.948422 5.139551 30 C 6.923945 2.343795 3.605861 4.797149 4.700809 31 C 5.610579 1.356957 4.059864 3.683406 3.672642 32 H 8.042794 6.912116 6.817690 4.792430 3.126631 33 H 6.810436 3.413886 5.071298 4.312432 2.133337 34 H 4.118822 4.772490 5.744955 0.977286 3.239604 35 H 2.847525 2.278026 6.220719 3.355049 4.117365 36 H 2.453644 7.245954 10.610121 6.049451 6.881798 37 H 4.423397 8.706385 11.363912 6.572794 7.289918 38 H 6.768922 10.780701 12.683303 7.976424 8.785499 39 H 7.115221 9.734306 9.769525 5.797290 7.455084 40 H 4.919301 7.364948 7.984272 3.632000 5.624695 41 H 6.569805 4.507250 2.584574 2.261052 3.778093 42 H 8.867503 4.502982 2.590871 5.991391 6.106894 43 H 7.360163 2.554596 4.506153 5.763593 5.427022 44 H 4.183748 2.295741 6.144341 3.359272 2.073748 45 H 3.538216 3.824616 6.766953 2.722078 2.044119 46 H 4.193717 4.642449 5.468650 2.623008 5.181007 47 H 3.433655 4.388230 6.570013 3.939713 5.961098 48 H 4.592912 3.472101 4.882129 3.366824 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.445736 6.432558 0.000000 9 N 9.149297 11.237297 7.628239 0.000000 10 C 1.317532 1.358383 5.739031 9.921145 0.000000 11 C 2.200630 1.319493 5.665783 11.311930 2.087746 12 C 2.439854 3.603089 3.364735 10.017476 3.477202 13 C 3.301314 4.419125 2.967165 9.999936 4.296943 14 C 4.615469 5.900642 2.476434 10.045387 5.733922 15 C 5.743515 6.938367 3.180548 10.374737 6.788682 16 C 4.729571 6.442542 1.300663 8.885580 5.999247 17 C 6.068743 8.068003 2.302818 7.749412 7.380884 18 C 5.264148 7.382451 1.381664 6.857072 6.567315 19 C 8.224930 10.370642 6.488146 1.157403 9.082080 20 C 5.637637 7.871256 2.467400 5.383585 6.858910 21 C 6.541212 8.786116 3.729553 4.825828 7.717105 22 C 7.255333 9.500384 4.874466 3.505105 8.323615 23 C 7.174367 9.384569 5.086547 2.591374 8.151690 24 C 6.358377 8.531290 4.254263 3.505661 7.340005 25 C 5.537541 7.735941 2.876116 4.827044 6.652729 26 C 4.023077 4.375554 4.426804 11.337449 4.657916 27 C 4.395547 4.489886 5.188316 11.514798 4.783562 28 C 5.476241 5.062845 6.534250 12.830136 5.627333 29 C 6.166281 5.513933 7.205060 13.913457 6.297257 30 C 5.907556 5.417240 6.681982 13.776720 6.202037 31 C 4.903114 4.865950 5.356579 12.553434 5.430054 32 H 2.098292 2.150992 6.361477 9.625122 1.081060 33 H 3.229556 2.145927 6.159740 12.257725 3.146792 34 H 3.250104 5.039191 1.920019 8.151033 4.392846 35 H 5.092201 6.131704 3.316641 10.936963 6.147874 36 H 6.943620 8.962534 3.345271 7.701458 8.240226 37 H 6.911871 9.107077 4.065525 5.629613 8.110834 38 H 8.082920 10.306081 5.830627 3.487283 9.118281 39 H 6.613894 8.678269 4.894417 3.488335 7.476699 40 H 5.131961 7.228372 2.532307 5.640005 6.225987 41 H 4.191069 4.563628 4.939686 10.716589 4.592855 42 H 7.111637 6.237826 8.277682 14.915726 7.120232 43 H 6.700998 6.082403 7.437748 14.683337 6.967111 44 H 3.266048 3.955227 4.073780 10.944623 4.121086 45 H 2.527245 4.182726 2.756290 9.189146 3.751255 46 H 5.641271 6.969490 3.005496 9.657226 6.671788 47 H 6.641865 7.926157 3.474288 10.554126 7.748311 48 H 6.090533 6.952412 4.187069 11.338816 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390984 1.551714 0.000000 14 C 4.799087 2.544432 1.563225 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462634 2.976841 2.526393 1.506937 2.481673 17 C 7.239165 4.809143 4.825257 3.916773 4.665037 18 C 6.686445 4.391019 4.275004 3.672853 4.350961 19 C 10.358515 8.947764 8.922418 8.919758 9.277887 20 C 7.391737 5.362253 5.284891 4.937153 5.489343 21 C 8.368538 6.395481 6.521952 6.142971 6.775316 22 C 9.240975 7.469373 7.586083 7.340188 7.892865 23 C 9.242374 7.658072 7.620147 7.538596 7.942866 24 C 8.367752 6.821721 6.596199 6.599904 6.886117 25 C 7.400053 5.630754 5.345097 5.240318 5.575261 26 C 3.313145 2.515601 1.525464 2.537329 2.998008 27 C 3.738816 3.583947 2.536361 3.621038 3.662667 28 C 4.396406 4.719055 3.806065 4.763658 4.651924 29 C 4.696309 5.076551 4.348406 5.118543 5.091884 30 C 4.359065 4.386287 3.844260 4.417086 4.634232 31 C 3.668974 3.103778 2.557283 3.122680 3.614948 32 H 3.131453 4.464016 5.221941 6.637929 7.639027 33 H 1.080374 2.860629 3.598027 4.874940 5.922472 34 H 4.401840 2.664016 1.930567 2.481922 3.077091 35 H 4.909953 2.738152 2.163835 1.091723 2.153314 36 H 8.162054 5.770274 5.884788 4.952560 5.661561 37 H 8.609040 6.547691 6.810618 6.305289 7.047588 38 H 10.072809 8.327329 8.545095 8.269016 8.869951 39 H 8.617765 7.278259 6.938154 7.076284 7.229199 40 H 6.859893 5.149716 4.633953 4.619269 4.804795 41 H 4.034682 3.830459 2.733423 3.865116 3.816603 42 H 5.526341 6.123503 5.431213 6.168418 6.054695 43 H 4.999569 5.062630 4.689744 5.088637 5.344997 44 H 2.720297 1.089660 2.184905 2.813093 4.225152 45 H 3.297641 1.089280 2.176736 2.737714 4.183424 46 H 6.079716 4.222616 2.784055 2.169343 1.091279 47 H 6.848223 4.710755 3.511996 2.171224 1.091846 48 H 5.884006 4.244490 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605453 5.699673 0.000000 20 C 3.598321 2.533147 1.473566 4.226182 0.000000 21 C 4.717574 3.027137 2.500933 3.716512 1.399113 22 C 5.973063 4.402204 3.771730 2.451990 2.418992 23 C 6.320148 5.196339 4.265710 1.433971 2.792211 24 C 5.542398 4.933606 3.763195 2.452127 2.418944 25 C 4.161029 3.753901 2.487157 3.717376 1.398333 26 C 3.869691 6.254440 5.761921 10.288491 6.767382 27 C 4.877307 7.243273 6.561745 10.530420 7.377863 28 C 6.126845 8.530634 7.910410 11.866054 8.755181 29 C 6.576015 8.989327 8.553950 12.910132 9.549259 30 C 5.870144 8.219066 7.962907 12.722907 9.093108 31 C 4.531449 6.861619 6.611898 11.479282 7.764568 32 H 6.785628 7.984448 7.082635 8.880334 7.163689 33 H 5.739850 7.647288 7.230525 11.274162 8.085511 34 H 2.440659 4.189975 3.175380 7.094639 3.780775 35 H 2.120350 4.267114 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205143 6.597055 2.932777 37 H 4.820237 2.742030 2.723899 4.581613 2.158308 38 H 6.858803 5.066150 4.644141 2.672957 3.401453 39 H 6.184485 5.870677 4.631903 2.673274 3.401499 40 H 3.784548 4.022163 2.686846 4.590155 2.148075 41 H 4.899759 7.145566 6.290586 9.775122 6.920362 42 H 7.639173 10.054598 9.629477 13.928094 10.619058 43 H 6.510916 8.775408 8.659515 13.611480 9.864682 44 H 3.387563 5.160617 5.010427 9.858888 6.122936 45 H 2.569562 3.956071 3.547200 8.105921 4.479194 46 H 2.769333 4.791498 4.198189 8.597327 5.102154 47 H 2.685136 4.464779 4.392179 9.447895 5.588102 48 H 3.436934 5.698771 5.407199 10.257729 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031863 9.070875 9.025893 7.925279 6.718625 27 C 8.702407 9.609334 9.366057 8.152005 7.069654 28 C 10.082510 10.990749 10.724970 9.489966 8.430670 29 C 10.839100 11.846294 11.706753 10.527128 9.387303 30 C 10.316627 11.422726 11.445235 10.360549 9.133042 31 C 8.963108 10.091981 10.173966 9.140537 7.882386 32 H 7.931881 8.370427 8.093551 7.335568 6.839804 33 H 9.088269 10.046419 10.107011 9.216731 8.168223 34 H 5.105170 5.995856 5.839346 4.726839 3.539164 35 H 6.797057 8.065464 8.393856 7.543032 6.170824 36 H 2.929230 4.246294 5.260327 5.271276 4.275228 37 H 1.083874 2.131764 3.383448 3.867963 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263818 9.056499 8.681612 7.414653 6.433201 42 H 11.915814 12.912269 12.744345 11.544292 10.425919 43 H 11.040900 12.199083 12.305163 11.267153 10.007155 44 H 7.076843 8.229065 8.540019 7.772008 6.543502 45 H 5.409944 6.503137 6.798015 6.086293 4.904953 46 H 6.455273 7.444964 7.325280 6.172238 4.940586 47 H 6.782555 7.941423 8.097196 7.135613 5.821572 48 H 7.837327 8.942396 8.944912 7.837975 6.554839 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 2.823022 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626383 5.613552 6.430512 7.190393 7.201365 33 H 3.165440 3.688522 4.093176 4.082779 3.605981 34 H 3.200432 3.617301 4.999643 5.880572 5.636122 35 H 2.762652 4.037378 4.989128 5.046223 4.094190 36 H 7.308982 8.318925 9.601060 10.029738 9.215654 37 H 8.331565 9.142585 10.508453 11.151127 10.504497 38 H 10.046169 10.630378 12.013542 12.839056 12.369005 39 H 8.149248 8.192021 9.477451 10.607185 10.581985 40 H 5.905023 6.139413 7.478374 8.484695 8.322873 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163432 1.083322 44 H 2.739886 3.987948 4.920320 4.975438 4.040148 45 H 3.461000 4.488552 5.708030 6.129175 5.423428 46 H 3.319648 3.649081 4.727876 5.433616 5.217425 47 H 4.007890 4.724296 5.633913 5.957111 5.405108 48 H 2.671982 3.194766 3.927402 4.236605 3.850439 31 32 33 34 35 31 C 0.000000 32 H 6.466932 0.000000 33 H 3.108921 4.161380 0.000000 34 H 4.434602 5.023441 4.981014 0.000000 35 H 2.827889 7.126654 4.780257 3.483904 0.000000 36 H 7.860877 8.795329 8.574449 5.230619 5.211471 37 H 9.129070 8.392979 9.261721 5.632956 6.806465 38 H 11.022834 9.123116 10.880973 7.018062 8.931564 39 H 9.437779 7.382120 9.493384 5.012865 8.081809 40 H 7.130784 6.479230 7.590582 2.756861 5.632924 41 H 3.363413 5.279316 4.251654 3.182727 4.521266 42 H 3.383811 7.968771 4.847127 6.933348 6.052401 43 H 2.132495 7.987162 4.103322 6.554122 4.562688 44 H 2.799994 5.158775 2.678029 3.644729 2.561337 45 H 4.098942 4.602311 3.784079 2.559283 3.028780 46 H 4.242249 7.414971 6.258902 2.653820 3.060114 47 H 4.428874 8.596080 6.840319 3.882028 2.514178 48 H 3.069549 7.887977 5.750305 3.754812 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316986 0.000000 38 H 4.708591 2.455980 0.000000 39 H 6.282691 4.951695 4.298186 0.000000 40 H 4.744371 4.292295 4.950949 2.470223 0.000000 41 H 8.221514 8.815268 10.099903 7.352040 5.457000 42 H 11.091008 12.233382 13.910220 11.583341 9.503055 43 H 9.723134 11.144955 13.113489 11.541422 9.239366 44 H 6.056266 7.087397 9.032911 8.286885 6.107816 45 H 4.864529 5.513155 7.318975 6.656167 4.598747 46 H 5.799061 6.885478 8.468941 6.399495 4.061812 47 H 5.351755 6.962996 8.869548 7.555294 5.164327 48 H 6.691941 8.110867 9.929626 8.105618 5.719840 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524225 0.000000 44 H 4.478710 5.974544 4.513849 0.000000 45 H 4.571379 7.186934 6.069485 1.770136 0.000000 46 H 3.490856 6.387341 6.050790 4.763297 4.411515 47 H 4.893558 6.870229 5.983309 4.909174 4.829092 48 H 3.557942 5.131672 4.545026 4.417853 4.744994 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772476 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299133 0.0724512 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519715907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000070 0.000000776 0.000000111 2 9 0.000000544 0.000001067 0.000000862 3 9 -0.000000472 0.000000402 0.000000025 4 8 -0.000000194 -0.000000218 -0.000000098 5 7 0.000001393 -0.000000469 0.000000179 6 7 -0.000000022 -0.000000024 0.000000322 7 7 0.000001295 -0.000000736 0.000000314 8 7 0.000000088 0.000000091 0.000000509 9 7 -0.000000449 -0.000002058 -0.000001086 10 6 0.000001198 -0.000000829 0.000000301 11 6 0.000000700 0.000000194 0.000000751 12 6 0.000000244 0.000000330 0.000000483 13 6 0.000000189 0.000000067 -0.000000000 14 6 -0.000000338 0.000000615 -0.000000037 15 6 -0.000000393 0.000000818 -0.000000097 16 6 -0.000000288 0.000000546 -0.000000055 17 6 0.000000081 -0.000000050 -0.000000039 18 6 -0.000000246 0.000000024 -0.000000300 19 6 -0.000000256 -0.000001895 -0.000000807 20 6 -0.000000119 -0.000000586 -0.000000329 21 6 -0.000000126 -0.000000657 -0.000000364 22 6 -0.000000215 -0.000001105 -0.000000404 23 6 -0.000000450 -0.000001254 -0.000000954 24 6 -0.000000227 -0.000001259 -0.000000691 25 6 -0.000000793 -0.000000649 -0.000000571 26 6 -0.000000325 0.000000555 0.000000331 27 6 -0.000000201 0.000000449 0.000000091 28 6 0.000000103 0.000000564 -0.000000137 29 6 -0.000000102 0.000000902 0.000000441 30 6 0.000000104 0.000001190 0.000000596 31 6 0.000000072 0.000000861 0.000000526 32 1 0.000001006 -0.000001108 0.000000227 33 1 0.000000897 0.000000069 0.000000606 34 1 -0.000000220 -0.000000029 -0.000000143 35 1 -0.000000053 0.000001014 0.000000316 36 1 -0.000000027 0.000000258 -0.000000022 37 1 0.000000066 -0.000000527 -0.000000233 38 1 -0.000000010 -0.000001265 -0.000000514 39 1 -0.000000663 -0.000001303 -0.000000903 40 1 -0.000000552 -0.000000590 -0.000000558 41 1 -0.000000263 0.000000030 -0.000000224 42 1 -0.000000067 0.000001116 0.000000371 43 1 0.000000373 0.000001416 0.000000701 44 1 0.000000601 0.000000557 0.000000474 45 1 0.000000520 -0.000000016 0.000000306 46 1 -0.000000822 0.000000525 -0.000000278 47 1 -0.000000840 0.000001063 -0.000000051 48 1 -0.000000671 0.000001132 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 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 0.000000638 RMS 0.000000156 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -3.37D-11 DEPred=-4.91D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 8.34D-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 --- 0.00213 0.00315 0.00339 0.00368 0.00821 Eigenvalues --- 0.00959 0.01128 0.01300 0.01461 0.01641 Eigenvalues --- 0.01814 0.01885 0.02043 0.02122 0.02126 Eigenvalues --- 0.02176 0.02184 0.02213 0.02214 0.02225 Eigenvalues --- 0.02235 0.02238 0.02244 0.02260 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02325 0.02385 Eigenvalues --- 0.02461 0.02493 0.02538 0.03180 0.04360 Eigenvalues --- 0.04619 0.04954 0.05148 0.05444 0.05551 Eigenvalues --- 0.05619 0.05968 0.06384 0.06734 0.06967 Eigenvalues --- 0.07247 0.08329 0.08553 0.09556 0.12769 Eigenvalues --- 0.15468 0.15591 0.15888 0.15965 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16043 0.16047 0.16194 0.16957 0.17312 Eigenvalues --- 0.19018 0.19350 0.20672 0.21874 0.22040 Eigenvalues --- 0.22297 0.22971 0.23216 0.23341 0.23670 Eigenvalues --- 0.24078 0.24145 0.24593 0.24863 0.24994 Eigenvalues --- 0.25000 0.25162 0.25593 0.25841 0.25994 Eigenvalues --- 0.27263 0.29075 0.29629 0.30217 0.30404 Eigenvalues --- 0.31361 0.32892 0.33929 0.34575 0.34683 Eigenvalues --- 0.34715 0.34859 0.34963 0.35054 0.35474 Eigenvalues --- 0.35533 0.35569 0.35582 0.35604 0.35637 Eigenvalues --- 0.35779 0.35936 0.36029 0.36200 0.36318 Eigenvalues --- 0.38249 0.40444 0.40790 0.42259 0.42746 Eigenvalues --- 0.43275 0.43581 0.45759 0.46087 0.46751 Eigenvalues --- 0.46994 0.47198 0.47271 0.47467 0.47818 Eigenvalues --- 0.48231 0.48612 0.49989 0.50961 0.52507 Eigenvalues --- 0.52634 0.53209 0.54045 0.55779 0.60018 Eigenvalues --- 0.64751 0.66688 1.30374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.19332766D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.05374 0.94626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 0.00000 2.73853 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 0.00000 -0.00000 0.00000 0.00000 -0.00028 D98 -3.13391 -0.00000 -0.00000 0.00000 -0.00000 -3.13391 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 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 -0.00000 0.00000 -0.00000 3.12679 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 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.325670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926488 6.673675 2 9 0 -1.989266 10.819208 2.821676 3 9 0 2.367762 9.376063 -0.054731 4 8 0 1.084472 8.418418 4.470022 5 7 0 1.125821 11.197536 5.089243 6 7 0 2.143258 10.918537 5.935548 7 7 0 2.702112 12.623089 4.566757 8 7 0 -0.492354 7.381515 6.489988 9 7 0 3.769307 4.254624 11.990064 10 6 0 3.060279 11.796648 5.583573 11 6 0 1.480208 12.213074 4.284092 12 6 0 -0.101832 10.427965 5.115920 13 6 0 -0.055079 9.191365 4.179730 14 6 0 -1.351190 8.339270 4.373898 15 6 0 -1.368947 7.117931 3.444003 16 6 0 -1.478354 7.879592 5.803368 17 6 0 -2.193845 7.228721 8.034188 18 6 0 -0.874538 7.012746 7.765503 19 6 0 2.985387 4.722442 11.278588 20 6 0 0.121013 6.429808 8.682269 21 6 0 -0.114472 6.371327 10.060182 22 6 0 0.818209 5.809997 10.914146 23 6 0 2.013882 5.301805 10.397231 24 6 0 2.264407 5.361846 9.023754 25 6 0 1.322474 5.922353 8.177972 26 6 0 0.069849 9.649358 2.730015 27 6 0 1.179025 9.294914 1.966272 28 6 0 1.283494 9.734324 0.658431 29 6 0 0.320702 10.524796 0.057912 30 6 0 -0.791106 10.885643 0.808377 31 6 0 -0.892898 10.445718 2.114700 32 1 0 4.018826 11.848039 6.080801 33 1 0 0.825158 12.618354 3.526551 34 1 0 0.912724 7.973425 5.323000 35 1 0 -2.207694 8.974781 4.140687 36 1 0 -2.744107 7.002950 8.934806 37 1 0 -1.027559 6.782095 10.475302 38 1 0 0.628869 5.770768 11.980394 39 1 0 3.191677 4.967656 8.624590 40 1 0 1.511238 5.963540 7.112525 41 1 0 1.954038 8.677478 2.399007 42 1 0 0.441077 10.847301 -0.969035 43 1 0 -1.579574 11.502591 0.394516 44 1 0 -0.929767 11.081053 4.841404 45 1 0 -0.240003 10.104702 6.146910 46 1 0 -0.486820 6.499189 3.616920 47 1 0 -2.259929 6.514096 3.627474 48 1 0 -1.377239 7.427870 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917665 0.000000 3 F 8.714958 5.416648 0.000000 4 O 4.647819 4.234229 4.799719 0.000000 5 N 5.481970 3.871532 5.596485 2.847567 0.000000 6 N 5.977044 5.175309 6.189756 3.085351 1.352498 7 N 7.665604 5.320556 5.658013 4.506148 2.188581 8 N 2.551364 5.245473 7.415648 2.764383 4.375225 9 N 9.342028 12.661527 13.163227 9.005363 10.139693 10 C 7.254513 5.837924 6.174891 4.068936 2.084568 11 C 6.630313 4.014819 5.259445 3.819763 1.343568 12 C 4.117846 2.996503 5.825893 2.421318 1.449167 13 C 4.045179 2.869715 4.882103 1.407228 2.499293 14 C 2.847114 2.994432 5.875228 2.438843 3.849284 15 C 3.697808 3.804148 5.594935 2.960278 5.057061 16 C 1.734572 4.218159 7.165847 2.938746 4.277904 17 C 1.718390 6.332751 9.531524 4.986584 5.953518 18 C 2.540040 6.338233 8.789416 4.083360 5.355023 19 C 8.187417 11.551497 12.267101 7.976860 9.148378 20 C 3.984813 7.620148 9.490177 4.756664 6.053983 21 C 4.699688 8.700256 10.839806 6.072721 7.038527 22 C 6.072295 9.922811 11.637620 6.957118 7.940384 23 C 6.758201 10.190974 11.223561 6.760835 7.982671 24 C 6.291556 9.292055 9.926908 5.609934 7.129658 25 C 4.977352 7.977262 8.988779 4.476146 6.116084 26 C 5.273563 2.370001 3.620760 2.360571 3.012954 27 C 6.427562 3.618461 2.346089 2.654420 3.657287 28 C 7.590273 4.070327 1.346324 4.037257 4.668827 29 C 7.835900 3.614003 2.350049 4.948422 5.139561 30 C 6.923949 2.343795 3.605861 4.797149 4.700819 31 C 5.610585 1.356957 4.059864 3.683406 3.672651 32 H 8.042788 6.912131 6.817729 4.792425 3.126631 33 H 6.810465 3.413907 5.071258 4.312405 2.133337 34 H 4.118823 4.772489 5.744956 0.977286 3.239591 35 H 2.847526 2.278028 6.220720 3.355050 4.117368 36 H 2.453644 7.245962 10.610120 6.049452 6.881806 37 H 4.423397 8.706385 11.363911 6.572794 7.289911 38 H 6.768922 10.780700 12.683302 7.976423 8.785485 39 H 7.115221 9.734302 9.769519 5.797285 7.455055 40 H 4.919300 7.364945 7.984266 3.631994 5.624672 41 H 6.569804 4.507250 2.584574 2.261052 3.778095 42 H 8.867505 4.502982 2.590871 5.991391 6.106904 43 H 7.360169 2.554597 4.506153 5.763593 5.427032 44 H 4.183777 2.295735 6.144333 3.359272 2.073749 45 H 3.538225 3.824607 6.766956 2.722083 2.044119 46 H 4.193709 4.642448 5.468644 2.623010 5.181005 47 H 3.433642 4.388229 6.570009 3.939715 5.961098 48 H 4.592905 3.472098 4.882126 3.366827 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445715 6.432537 0.000000 9 N 9.149259 11.237242 7.628239 0.000000 10 C 1.317532 1.358383 5.739005 9.921088 0.000000 11 C 2.200630 1.319493 5.665769 11.311893 2.087747 12 C 2.439853 3.603089 3.364733 10.017471 3.477202 13 C 3.301320 4.419121 2.967163 9.999933 4.296944 14 C 4.615468 5.900641 2.476435 10.045387 5.733919 15 C 5.743518 6.938362 3.180553 10.374745 6.788681 16 C 4.729560 6.442536 1.300663 8.885580 5.999235 17 C 6.068731 8.068004 2.302818 7.749412 7.380873 18 C 5.264127 7.382435 1.381664 6.857073 6.567291 19 C 8.224892 10.370591 6.488146 1.157403 9.082026 20 C 5.637609 7.871229 2.467400 5.383585 6.858875 21 C 6.541183 8.786091 3.729552 4.825828 7.717071 22 C 7.255300 9.500351 4.874466 3.505105 8.323574 23 C 7.174331 9.384524 5.086547 2.591374 8.151640 24 C 6.358341 8.531240 4.254264 3.505661 7.339954 25 C 5.537509 7.735900 2.876116 4.827044 6.652685 26 C 4.023095 4.375558 4.426803 11.337445 4.657930 27 C 4.395572 4.489884 5.188314 11.514794 4.783581 28 C 5.476269 5.062850 6.534248 12.830132 5.627358 29 C 6.166308 5.513948 7.205058 13.913453 6.297286 30 C 5.907577 5.417260 6.681981 13.776716 6.202063 31 C 4.903130 4.865966 5.356577 12.553430 5.430073 32 H 2.098292 2.150992 6.361448 9.625051 1.081060 33 H 3.229556 2.145928 6.159730 12.257693 3.146792 34 H 3.250095 5.039166 1.920016 8.151030 4.392826 35 H 5.092200 6.131711 3.316640 10.936962 6.147876 36 H 6.943609 8.962540 3.345271 7.701458 8.240218 37 H 6.911845 9.107061 4.065523 5.629613 8.110806 38 H 8.082887 10.306050 5.830627 3.487282 9.118241 39 H 6.613858 8.678211 4.894418 3.488336 7.476642 40 H 5.131932 7.228327 2.532308 5.640005 6.225943 41 H 4.191095 4.563617 4.939683 10.716585 4.592869 42 H 7.111665 6.237844 8.277680 14.915722 7.120263 43 H 6.701018 6.082429 7.437747 14.683333 6.967138 44 H 3.266045 3.955231 4.073787 10.944623 4.121086 45 H 2.527239 4.182726 2.756289 9.189147 3.751251 46 H 5.641275 6.969479 3.005503 9.657237 6.671784 47 H 6.641865 7.926153 3.474295 10.554137 7.748308 48 H 6.090540 6.952410 4.187074 11.338824 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390977 1.551715 0.000000 14 C 4.799087 2.544433 1.563225 0.000000 15 C 5.897789 3.918828 2.562552 1.535152 0.000000 16 C 5.462633 2.976845 2.526393 1.506937 2.481674 17 C 7.239176 4.809155 4.825260 3.916773 4.665033 18 C 6.686439 4.391023 4.275004 3.672853 4.350962 19 C 10.358480 8.947759 8.922415 8.919759 9.277894 20 C 7.391721 5.362254 5.284890 4.937154 5.489347 21 C 8.368527 6.395483 6.521952 6.142971 6.775319 22 C 9.240956 7.469373 7.586082 7.340188 7.892869 23 C 9.242344 7.658068 7.620144 7.538597 7.942873 24 C 8.367717 6.821716 6.596195 6.599906 6.886125 25 C 7.400024 5.630751 5.345094 5.240319 5.575268 26 C 3.313142 2.515601 1.525463 2.537328 2.998005 27 C 3.738804 3.583948 2.536361 3.621037 3.662664 28 C 4.396398 4.719055 3.806065 4.763658 4.651921 29 C 4.696310 5.076549 4.348405 5.118543 5.091881 30 C 4.359074 4.386285 3.844260 4.417087 4.634230 31 C 3.668983 3.103776 2.557282 3.122680 3.614947 32 H 3.131453 4.464015 5.221944 6.637926 7.639027 33 H 1.080374 2.860630 3.598015 4.874941 5.922463 34 H 4.401817 2.664015 1.930567 2.481924 3.077097 35 H 4.909962 2.738152 2.163835 1.091723 2.153314 36 H 8.162069 5.770289 5.884792 4.952560 5.661555 37 H 8.609037 6.547695 6.810619 6.305288 7.047589 38 H 10.072793 8.327330 8.545094 8.269016 8.869955 39 H 8.617722 7.278252 6.938150 7.076285 7.229209 40 H 6.859860 5.149710 4.633949 4.619271 4.804803 41 H 4.034662 3.830460 2.733423 3.865115 3.816600 42 H 5.526343 6.123502 5.431213 6.168418 6.054692 43 H 4.999585 5.062627 4.689743 5.088638 5.344995 44 H 2.720303 1.089660 2.184906 2.813100 4.225157 45 H 3.297643 1.089280 2.176736 2.737710 4.183422 46 H 6.079704 4.222617 2.784055 2.169343 1.091279 47 H 6.848220 4.710756 3.511996 2.171224 1.091846 48 H 5.884001 4.244489 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605453 5.699673 0.000000 20 C 3.598321 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027138 2.500934 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451990 2.418992 23 C 6.320148 5.196339 4.265710 1.433971 2.792210 24 C 5.542399 4.933606 3.763195 2.452127 2.418944 25 C 4.161029 3.753900 2.487157 3.717376 1.398333 26 C 3.869691 6.254442 5.761921 10.288487 6.767381 27 C 4.877305 7.243273 6.561744 10.530416 7.377861 28 C 6.126844 8.530635 7.910409 11.866050 8.755179 29 C 6.576015 8.989328 8.553949 12.910129 9.549258 30 C 5.870144 8.219070 7.962908 12.722903 9.093107 31 C 4.531450 6.861623 6.611899 11.479278 7.764568 32 H 6.785612 7.984429 7.082605 8.880266 7.163645 33 H 5.739855 7.647308 7.230527 11.274133 8.085502 34 H 2.440659 4.189976 3.175379 7.094635 3.780773 35 H 2.120350 4.267115 4.331995 9.797964 5.703133 36 H 3.489489 1.079293 2.205143 6.597055 2.932777 37 H 4.820237 2.742031 2.723899 4.581613 2.158308 38 H 6.858803 5.066151 4.644141 2.672957 3.401453 39 H 6.184485 5.870676 4.631903 2.673274 3.401499 40 H 3.784548 4.022161 2.686846 4.590155 2.148075 41 H 4.899757 7.145564 6.290584 9.775119 6.920359 42 H 7.639173 10.054599 9.629476 13.928090 10.619056 43 H 6.510917 8.775413 8.659516 13.611477 9.864683 44 H 3.387577 5.160642 5.010442 9.858889 6.122945 45 H 2.569562 3.956082 3.547205 8.105922 4.479199 46 H 2.769334 4.791493 4.198191 8.597337 5.102160 47 H 2.685136 4.464771 4.392180 9.447905 5.588107 48 H 3.436934 5.698767 5.407200 10.257736 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031862 9.070873 9.025890 7.925275 6.718622 27 C 8.702406 9.609333 9.366054 8.152001 7.069651 28 C 10.082509 10.990747 10.724967 9.489962 8.430667 29 C 10.839099 11.846293 11.706750 10.527124 9.387300 30 C 10.316627 11.422725 11.445232 10.360546 9.133039 31 C 8.963108 10.091980 10.173964 9.140534 7.882384 32 H 7.931835 8.370372 8.093488 7.335506 6.839752 33 H 9.088266 10.046409 10.106987 9.216701 8.168199 34 H 5.105168 5.995854 5.839343 4.726835 3.539161 35 H 6.797056 8.065463 8.393855 7.543031 6.170824 36 H 2.929232 4.246295 5.260327 5.271275 4.275227 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263817 9.056497 8.681609 7.414648 6.433197 42 H 11.915814 12.912268 12.744342 11.544288 10.425916 43 H 11.040900 12.199082 12.305160 11.267150 10.007154 44 H 7.076854 8.229073 8.540023 7.772009 6.543505 45 H 5.409949 6.503141 6.798017 6.086294 4.904955 46 H 6.455278 7.444971 7.325289 6.172248 4.940595 47 H 6.782559 7.941428 8.097205 7.135624 5.821581 48 H 7.837330 8.942400 8.944918 7.837983 6.554846 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626401 5.613578 6.430547 7.190430 7.201396 33 H 3.165423 3.688488 4.093143 4.082759 3.605977 34 H 3.200432 3.617301 4.999644 5.880572 5.636122 35 H 2.762653 4.037379 4.989129 5.046224 4.094192 36 H 7.308985 8.318926 9.601060 10.029740 9.215659 37 H 8.331565 9.142585 10.508453 11.151127 10.504497 38 H 10.046168 10.630377 12.013541 12.839055 12.369004 39 H 8.149243 8.192016 9.477445 10.607180 10.581981 40 H 5.905019 6.139408 7.478369 8.484691 8.322870 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163432 1.083322 44 H 2.739881 3.987942 4.920312 4.975428 4.040139 45 H 3.461000 4.488555 5.708032 6.129173 5.423423 46 H 3.319645 3.649076 4.727871 5.433612 5.217422 47 H 4.007888 4.724293 5.633909 5.957108 5.405106 48 H 2.671979 3.194763 3.927399 4.236601 3.850435 31 32 33 34 35 31 C 0.000000 32 H 6.466954 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023422 4.980990 0.000000 35 H 2.827891 7.126654 4.780269 3.483904 0.000000 36 H 7.860883 8.795311 8.574476 5.230619 5.211471 37 H 9.129071 8.392940 9.261728 5.632955 6.806463 38 H 11.022834 9.123061 10.880966 7.018061 8.931562 39 H 9.437774 7.382053 9.493344 5.012860 8.081810 40 H 7.130781 6.479181 7.590551 2.756856 5.632925 41 H 3.363413 5.279338 4.251615 3.182728 4.521267 42 H 3.383811 7.968812 4.847107 6.933349 6.052403 43 H 2.132495 7.987193 4.103329 6.554122 4.562691 44 H 2.799987 5.158774 2.678039 3.644731 2.561344 45 H 4.098937 4.602306 3.784084 2.559287 3.028772 46 H 4.242247 7.414968 6.258884 2.653828 3.060114 47 H 4.428872 8.596076 6.840315 3.882033 2.514177 48 H 3.069545 7.887983 5.750293 3.754817 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708593 2.455980 0.000000 39 H 6.282690 4.951695 4.298186 0.000000 40 H 4.744369 4.292295 4.950949 2.470223 0.000000 41 H 8.221513 8.815267 10.099902 7.352034 5.456993 42 H 11.091010 12.233383 13.910219 11.583336 9.503051 43 H 9.723140 11.144956 13.113489 11.541418 9.239364 44 H 6.056294 7.087412 9.032921 8.286882 6.107817 45 H 4.864542 5.513160 7.318979 6.656167 4.598747 46 H 5.799054 6.885480 8.468947 6.399507 4.061823 47 H 5.351745 6.962996 8.869553 7.555307 5.164339 48 H 6.691935 8.110867 9.929629 8.105627 5.719849 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974534 4.513840 0.000000 45 H 4.571384 7.186932 6.069479 1.770136 0.000000 46 H 3.490851 6.387336 6.050787 4.763301 4.411518 47 H 4.893554 6.870225 5.983308 4.909180 4.829090 48 H 3.557939 5.131668 4.545023 4.417853 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772476 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299131 0.0724514 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522582549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000009 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3137 760. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000000753 0.000000114 2 9 0.000000482 0.000001063 0.000000792 3 9 -0.000000379 0.000000400 -0.000000038 4 8 -0.000000145 -0.000000208 -0.000000098 5 7 0.000001227 -0.000000180 0.000000240 6 7 0.000000560 -0.000000689 0.000000040 7 7 0.000001054 -0.000000662 0.000000364 8 7 -0.000000150 0.000000144 0.000000233 9 7 -0.000000533 -0.000002073 -0.000001157 10 6 0.000000900 -0.000000628 0.000000450 11 6 0.000000805 0.000000222 0.000000718 12 6 0.000000152 0.000000103 0.000000457 13 6 0.000000101 0.000000209 0.000000002 14 6 -0.000000159 0.000000699 0.000000163 15 6 -0.000000484 0.000000883 -0.000000029 16 6 -0.000000240 0.000000372 -0.000000093 17 6 -0.000000042 0.000000089 0.000000031 18 6 -0.000000190 -0.000000076 -0.000000189 19 6 -0.000000265 -0.000001849 -0.000000803 20 6 -0.000000096 -0.000000546 -0.000000336 21 6 -0.000000101 -0.000000685 -0.000000327 22 6 -0.000000125 -0.000001101 -0.000000516 23 6 -0.000000450 -0.000001278 -0.000000915 24 6 -0.000000368 -0.000001245 -0.000000625 25 6 -0.000000649 -0.000000673 -0.000000568 26 6 -0.000000226 0.000000577 0.000000308 27 6 -0.000000124 0.000000414 0.000000051 28 6 -0.000000111 0.000000597 0.000000011 29 6 -0.000000017 0.000000922 0.000000352 30 6 0.000000124 0.000001138 0.000000646 31 6 0.000000107 0.000000905 0.000000456 32 1 0.000001009 -0.000001113 0.000000195 33 1 0.000000911 0.000000114 0.000000673 34 1 -0.000000237 -0.000000050 -0.000000146 35 1 -0.000000041 0.000001053 0.000000293 36 1 -0.000000031 0.000000280 0.000000039 37 1 0.000000067 -0.000000493 -0.000000200 38 1 -0.000000017 -0.000001243 -0.000000509 39 1 -0.000000672 -0.000001344 -0.000000919 40 1 -0.000000552 -0.000000626 -0.000000567 41 1 -0.000000281 0.000000079 -0.000000217 42 1 -0.000000078 0.000001110 0.000000394 43 1 0.000000334 0.000001408 0.000000704 44 1 0.000000606 0.000000537 0.000000484 45 1 0.000000545 0.000000039 0.000000360 46 1 -0.000000800 0.000000532 -0.000000275 47 1 -0.000000822 0.000001037 -0.000000060 48 1 -0.000000660 0.000001081 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 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 0.000000385 RMS 0.000000082 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 19 DE= -2.14D-11 DEPred=-5.33D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 6.27D-05 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00282 0.00332 0.00374 0.00823 Eigenvalues --- 0.00954 0.01067 0.01351 0.01421 0.01642 Eigenvalues --- 0.01813 0.01885 0.02038 0.02120 0.02124 Eigenvalues --- 0.02176 0.02184 0.02213 0.02214 0.02224 Eigenvalues --- 0.02237 0.02240 0.02244 0.02258 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02322 0.02335 Eigenvalues --- 0.02460 0.02506 0.02535 0.03178 0.04374 Eigenvalues --- 0.04612 0.04940 0.05158 0.05419 0.05537 Eigenvalues --- 0.05608 0.05972 0.06407 0.06747 0.06930 Eigenvalues --- 0.07371 0.08367 0.08573 0.09576 0.12670 Eigenvalues --- 0.15377 0.15661 0.15807 0.15965 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16045 0.16063 0.16156 0.16958 0.17284 Eigenvalues --- 0.18734 0.19349 0.20893 0.22033 0.22089 Eigenvalues --- 0.22320 0.22973 0.23257 0.23380 0.23684 Eigenvalues --- 0.23951 0.24131 0.24556 0.24833 0.24990 Eigenvalues --- 0.24992 0.25146 0.25649 0.25847 0.26084 Eigenvalues --- 0.27274 0.29111 0.29615 0.30207 0.30385 Eigenvalues --- 0.31522 0.32909 0.34016 0.34584 0.34659 Eigenvalues --- 0.34711 0.34880 0.35008 0.35062 0.35482 Eigenvalues --- 0.35534 0.35570 0.35585 0.35612 0.35632 Eigenvalues --- 0.35787 0.35934 0.36031 0.36214 0.36338 Eigenvalues --- 0.38438 0.40467 0.40807 0.42272 0.42741 Eigenvalues --- 0.43225 0.43540 0.45681 0.46087 0.46777 Eigenvalues --- 0.46988 0.47183 0.47275 0.47475 0.47859 Eigenvalues --- 0.48242 0.48613 0.50085 0.50837 0.52347 Eigenvalues --- 0.52599 0.53190 0.54037 0.55747 0.60000 Eigenvalues --- 0.64526 0.66786 1.30347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.97428673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.97630 0.02370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86277 -0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 -0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 -0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 -0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 -0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86987 0.00000 -0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 -0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 -0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15748 0.00000 -0.00000 0.00000 0.00000 2.15748 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 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 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.392281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926458 6.673660 2 9 0 -1.989255 10.819222 2.821694 3 9 0 2.367741 9.376055 -0.054750 4 8 0 1.084471 8.418402 4.470011 5 7 0 1.125837 11.197521 5.089245 6 7 0 2.143278 10.918510 5.935541 7 7 0 2.702125 12.623083 4.566773 8 7 0 -0.492352 7.381516 6.489986 9 7 0 3.769311 4.254666 11.990086 10 6 0 3.060297 11.796627 5.583575 11 6 0 1.480218 12.213073 4.284109 12 6 0 -0.101819 10.427955 5.115920 13 6 0 -0.055075 9.191357 4.179725 14 6 0 -1.351191 8.339271 4.373894 15 6 0 -1.368961 7.117938 3.443991 16 6 0 -1.478355 7.879585 5.803362 17 6 0 -2.193851 7.228692 8.034174 18 6 0 -0.874540 7.012736 7.765497 19 6 0 2.985391 4.722475 11.278605 20 6 0 0.121012 6.429808 8.682268 21 6 0 -0.114483 6.371317 10.060179 22 6 0 0.818199 5.809998 10.914149 23 6 0 2.013884 5.301826 10.397242 24 6 0 2.264419 5.361876 9.023767 25 6 0 1.322485 5.922372 8.177979 26 6 0 0.069849 9.649356 2.730012 27 6 0 1.179017 9.294907 1.966261 28 6 0 1.283481 9.734321 0.658420 29 6 0 0.320691 10.524803 0.057912 30 6 0 -0.791109 10.885657 0.808385 31 6 0 -0.892896 10.445726 2.114707 32 1 0 4.018847 11.848010 6.080799 33 1 0 0.825164 12.618365 3.526579 34 1 0 0.912725 7.973414 5.322992 35 1 0 -2.207691 8.974790 4.140690 36 1 0 -2.744117 7.002911 8.934787 37 1 0 -1.027580 6.782071 10.475293 38 1 0 0.628851 5.770762 11.980395 39 1 0 3.191699 4.967702 8.624609 40 1 0 1.511257 5.963566 7.112534 41 1 0 1.954028 8.677462 2.398988 42 1 0 0.441061 10.847312 -0.969035 43 1 0 -1.579575 11.502613 0.394533 44 1 0 -0.929751 11.081048 4.841408 45 1 0 -0.239991 10.104688 6.146909 46 1 0 -0.486838 6.499188 3.616902 47 1 0 -2.259948 6.514109 3.627462 48 1 0 -1.377255 7.427885 2.397740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917669 0.000000 3 F 8.714956 5.416649 0.000000 4 O 4.647824 4.234227 4.799723 0.000000 5 N 5.481991 3.871525 5.596495 2.847572 0.000000 6 N 5.977068 5.175301 6.189761 3.085351 1.352498 7 N 7.665625 5.320551 5.658046 4.506163 2.188581 8 N 2.551363 5.245466 7.415652 2.764381 4.375215 9 N 9.342029 12.661513 13.163248 9.005365 10.139665 10 C 7.254535 5.837918 6.174910 4.068945 2.084568 11 C 6.630332 4.014814 5.259474 3.819778 1.343568 12 C 4.117866 2.996495 5.825896 2.421319 1.449167 13 C 4.045187 2.869712 4.882104 1.407228 2.499295 14 C 2.847112 2.994430 5.875225 2.438842 3.849284 15 C 3.697793 3.804146 5.594929 2.960279 5.057062 16 C 1.734572 4.218156 7.165847 2.938746 4.277907 17 C 1.718390 6.332750 9.531526 4.986589 5.953532 18 C 2.540041 6.338227 8.789422 4.083363 5.355022 19 C 8.187418 11.551484 12.267120 7.976862 9.148352 20 C 3.984813 7.620139 9.490187 4.756666 6.053972 21 C 4.699688 8.700247 10.839819 6.072729 7.038524 22 C 6.072294 9.922800 11.637636 6.957125 7.940374 23 C 6.758202 10.190962 11.223577 6.760837 7.982648 24 C 6.291558 9.292044 9.926922 5.609931 7.129627 25 C 4.977353 7.977253 8.988789 4.476142 6.116057 26 C 5.273567 2.370001 3.620760 2.360572 3.012957 27 C 6.427564 3.618460 2.346089 2.654423 3.657294 28 C 7.590273 4.070328 1.346323 4.037260 4.668834 29 C 7.835898 3.614004 2.350049 4.948424 5.139565 30 C 6.923949 2.343796 3.605862 4.797150 4.700819 31 C 5.610587 1.356957 4.059864 3.683406 3.672650 32 H 8.042811 6.912125 6.817747 4.792433 3.126631 33 H 6.810481 3.413903 5.071295 4.312423 2.133337 34 H 4.118827 4.772484 5.744962 0.977286 3.239586 35 H 2.847527 2.278024 6.220716 3.355049 4.117366 36 H 2.453643 7.245962 10.610122 6.049457 6.881823 37 H 4.423395 8.706377 11.363924 6.572805 7.289919 38 H 6.768921 10.780689 12.683320 7.976432 8.785480 39 H 7.115223 9.734290 9.769532 5.797278 7.455014 40 H 4.919304 7.364937 7.984272 3.631983 5.624637 41 H 6.569806 4.507250 2.584573 2.261057 3.778106 42 H 8.867502 4.502983 2.590871 5.991394 6.106908 43 H 7.360169 2.554598 4.506153 5.763594 5.427030 44 H 4.183799 2.295724 6.144333 3.359273 2.073749 45 H 3.538247 3.824597 6.766960 2.722085 2.044119 46 H 4.193694 4.642446 5.468639 2.623012 5.181009 47 H 3.433619 4.388227 6.570002 3.939715 5.961099 48 H 4.592891 3.472096 4.882118 3.366827 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445704 6.432531 0.000000 9 N 9.149225 11.237209 7.628242 0.000000 10 C 1.317532 1.358382 5.738998 9.921052 0.000000 11 C 2.200630 1.319493 5.665763 11.311865 2.087747 12 C 2.439854 3.603089 3.364723 10.017450 3.477203 13 C 3.301318 4.419129 2.967160 9.999929 4.296948 14 C 4.615466 5.900646 2.476437 10.045393 5.733922 15 C 5.743517 6.938372 3.180566 10.374772 6.788687 16 C 4.729563 6.442542 1.300663 8.885583 5.999240 17 C 6.068749 8.068018 2.302818 7.749412 7.380890 18 C 5.264127 7.382436 1.381664 6.857073 6.567293 19 C 8.224861 10.370561 6.488148 1.157403 9.081993 20 C 5.637598 7.871220 2.467401 5.383585 6.858866 21 C 6.541184 8.786089 3.729553 4.825828 7.717072 22 C 7.255292 9.500341 4.874467 3.505105 8.323565 23 C 7.174305 9.384500 5.086549 2.591374 8.151613 24 C 6.358301 8.531208 4.254266 3.505662 7.339915 25 C 5.537474 7.735874 2.876118 4.827045 6.652653 26 C 4.023093 4.375571 4.426801 11.337446 4.657937 27 C 4.395574 4.489909 5.188316 11.514804 4.783594 28 C 5.476272 5.062876 6.534251 12.830145 5.627373 29 C 6.166308 5.513967 7.205059 13.913461 6.297295 30 C 5.907574 5.417270 6.681979 13.776716 6.202066 31 C 4.903127 4.865972 5.356574 12.553427 5.430074 32 H 2.098292 2.150993 6.361440 9.625010 1.081060 33 H 3.229555 2.145928 6.159725 12.257667 3.146792 34 H 3.250087 5.039171 1.920016 8.151032 4.392826 35 H 5.092197 6.131711 3.316640 10.936962 6.147875 36 H 6.943632 8.962557 3.345271 7.701458 8.240240 37 H 6.911861 9.107071 4.065523 5.629612 8.110821 38 H 8.082887 10.306045 5.830628 3.487282 9.118239 39 H 6.613803 8.678167 4.894420 3.488337 7.476588 40 H 5.131884 7.228294 2.532311 5.640006 6.225901 41 H 4.191100 4.563646 4.939688 10.716601 4.592887 42 H 7.111665 6.237864 8.277681 14.915732 7.120273 43 H 6.701014 6.082433 7.437744 14.683330 6.967138 44 H 3.266046 3.955227 4.073778 10.944600 4.121085 45 H 2.527242 4.182725 2.756275 9.189123 3.751253 46 H 5.641277 6.969493 3.005519 9.657272 6.671793 47 H 6.641865 7.926161 3.474310 10.554171 7.748314 48 H 6.090538 6.952419 4.187084 11.338852 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390987 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897799 3.918828 2.562551 1.535152 0.000000 16 C 5.462638 2.976847 2.526395 1.506938 2.481674 17 C 7.239187 4.809167 4.825266 3.916773 4.665028 18 C 6.686439 4.391022 4.275006 3.672855 4.350969 19 C 10.358455 8.947740 8.922412 8.919764 9.277919 20 C 7.391712 5.362245 5.284889 4.937157 5.489361 21 C 8.368523 6.395480 6.521954 6.142973 6.775330 22 C 9.240945 7.469365 7.586083 7.340191 7.892884 23 C 9.242323 7.658052 7.620141 7.538602 7.942896 24 C 8.367689 6.821694 6.596189 6.599911 6.886152 25 C 7.400002 5.630730 5.345088 5.240325 5.575294 26 C 3.313157 2.515601 1.525463 2.537327 2.998002 27 C 3.738828 3.583950 2.536362 3.621035 3.662659 28 C 4.396423 4.719056 3.806065 4.763655 4.651916 29 C 4.696328 5.076549 4.348405 5.118539 5.091875 30 C 4.359084 4.386282 3.844259 4.417083 4.634225 31 C 3.668991 3.103772 2.557281 3.122678 3.614943 32 H 3.131453 4.464016 5.221947 6.637928 7.639032 33 H 1.080374 2.860629 3.598028 4.874947 5.922475 34 H 4.401822 2.664010 1.930565 2.481925 3.077105 35 H 4.909961 2.738149 2.163834 1.091724 2.153313 36 H 8.162084 5.770304 5.884798 4.952559 5.661548 37 H 8.609042 6.547701 6.810624 6.305289 7.047592 38 H 10.072786 8.327325 8.545097 8.269018 8.869968 39 H 8.617686 7.278223 6.938141 7.076292 7.229241 40 H 6.859832 5.149685 4.633940 4.619278 4.804834 41 H 4.034690 3.830464 2.733425 3.865114 3.816596 42 H 5.526362 6.123501 5.431213 6.168414 6.054686 43 H 4.999589 5.062623 4.689742 5.088635 5.344991 44 H 2.720297 1.089660 2.184906 2.813099 4.225154 45 H 3.297641 1.089280 2.176736 2.737708 4.183421 46 H 6.079717 4.222619 2.784055 2.169343 1.091279 47 H 6.848227 4.710755 3.511995 2.171224 1.091846 48 H 5.884010 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605453 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717574 3.027137 2.500934 3.716512 1.399113 22 C 5.973063 4.402204 3.771730 2.451990 2.418993 23 C 6.320150 5.196339 4.265710 1.433971 2.792211 24 C 5.542402 4.933606 3.763196 2.452128 2.418945 25 C 4.161032 3.753901 2.487157 3.717377 1.398333 26 C 3.869691 6.254445 5.761922 10.288488 6.767382 27 C 4.877306 7.243276 6.561748 10.530426 7.377867 28 C 6.126844 8.530637 7.910412 11.866062 8.755186 29 C 6.576013 8.989328 8.553950 12.910135 9.549261 30 C 5.870142 8.219069 7.962906 12.722903 9.093106 31 C 4.531449 6.861624 6.611898 11.479275 7.764565 32 H 6.785617 7.984447 7.082607 8.880229 7.163635 33 H 5.739859 7.647316 7.230525 11.274110 8.085493 34 H 2.440660 4.189980 3.175382 7.094637 3.780776 35 H 2.120351 4.267114 4.331994 9.797965 5.703133 36 H 3.489489 1.079293 2.205143 6.597055 2.932777 37 H 4.820236 2.742029 2.723899 4.581613 2.158308 38 H 6.858803 5.066150 4.644141 2.672956 3.401453 39 H 6.184488 5.870677 4.631904 2.673275 3.401499 40 H 3.784552 4.022163 2.686847 4.590155 2.148075 41 H 4.899758 7.145569 6.290591 9.775134 6.920369 42 H 7.639171 10.054598 9.629477 13.928099 10.619060 43 H 6.510915 8.775411 8.659514 13.611473 9.864679 44 H 3.387579 5.160654 5.010440 9.858869 6.122936 45 H 2.569563 3.956096 3.547203 8.105899 4.479186 46 H 2.769334 4.791489 4.198201 8.597371 5.102179 47 H 2.685135 4.464762 4.392188 9.447937 5.588125 48 H 3.436934 5.698762 5.407207 10.257762 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031866 9.070876 9.025891 7.925274 6.718620 27 C 8.702415 9.609343 9.366063 8.152007 7.069655 28 C 10.082518 10.990758 10.724978 9.489970 8.430673 29 C 10.839104 11.846298 11.706756 10.527129 9.387303 30 C 10.316626 11.422724 11.445231 10.360545 9.133038 31 C 8.963106 10.091977 10.173960 9.140529 7.882380 32 H 7.931838 8.370364 8.093459 7.335462 6.839717 33 H 9.088260 10.046397 10.106968 9.216678 8.168180 34 H 5.105175 5.995860 5.839345 4.726832 3.539157 35 H 6.797054 8.065461 8.393855 7.543033 6.170827 36 H 2.929230 4.246294 5.260327 5.271276 4.275228 37 H 1.083874 2.131764 3.383448 3.867963 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263831 9.056513 8.681622 7.414658 6.433204 42 H 11.915818 12.912274 12.744349 11.544294 10.425920 43 H 11.040897 12.199078 12.305157 11.267147 10.007151 44 H 7.076849 8.229063 8.540005 7.771987 6.543486 45 H 5.409944 6.503130 6.797997 6.086266 4.904930 46 H 6.455294 7.444993 7.325319 6.172284 4.940627 47 H 6.782570 7.941446 8.097233 7.135660 5.821613 48 H 7.837340 8.942415 8.944941 7.838010 6.554870 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626406 5.613590 6.430560 7.190439 7.201399 33 H 3.165444 3.688520 4.093177 4.082787 3.605994 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762651 4.037376 4.989125 5.046220 4.094187 36 H 7.308988 8.318929 9.601062 10.029740 9.215658 37 H 8.331570 9.142595 10.508463 11.151131 10.504497 38 H 10.046172 10.630389 12.013553 12.839061 12.369003 39 H 8.149240 8.192020 9.477453 10.607184 10.581980 40 H 5.905015 6.139409 7.478373 8.484694 8.322870 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987942 4.920311 4.975425 4.040133 45 H 3.460999 4.488557 5.708034 6.129172 5.423419 46 H 3.319643 3.649072 4.727867 5.433607 5.217418 47 H 4.007884 4.724289 5.633903 5.957101 5.405100 48 H 2.671974 3.194757 3.927391 4.236593 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466955 0.000000 33 H 3.108934 4.161381 0.000000 34 H 4.434601 5.023421 4.980997 0.000000 35 H 2.827887 7.126653 4.780270 3.483904 0.000000 36 H 7.860884 8.795335 8.574486 5.230625 5.211471 37 H 9.129070 8.392958 9.261729 5.632965 6.806459 38 H 11.022831 9.123061 10.880956 7.018068 8.931559 39 H 9.437770 7.381991 9.493316 5.012854 8.081813 40 H 7.130778 6.479134 7.590530 2.756845 5.632930 41 H 3.363413 5.279355 4.251648 3.182734 4.521265 42 H 3.383811 7.968821 4.847134 6.933351 6.052398 43 H 2.132495 7.987193 4.103339 6.554121 4.562687 44 H 2.799981 5.158773 2.678030 3.644726 2.561339 45 H 4.098933 4.602308 3.784079 2.559281 3.028767 46 H 4.242244 7.414977 6.258900 2.653839 3.060114 47 H 4.428868 8.596082 6.840324 3.882041 2.514177 48 H 3.069541 7.887988 5.750306 3.754825 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316987 0.000000 38 H 4.708591 2.455980 0.000000 39 H 6.282691 4.951695 4.298186 0.000000 40 H 4.744371 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815283 10.099919 7.352041 5.456995 42 H 11.091009 12.233387 13.910226 11.583343 9.503055 43 H 9.723138 11.144952 13.113484 11.541415 9.239363 44 H 6.056309 7.087414 9.032913 8.286855 6.107795 45 H 4.864559 5.513165 7.318972 6.656134 4.598716 46 H 5.799048 6.885489 8.468967 6.399548 4.061862 47 H 5.351733 6.962997 8.869567 7.555349 5.164379 48 H 6.691928 8.110870 9.929642 8.105660 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478708 5.974530 4.513833 0.000000 45 H 4.571390 7.186932 6.069474 1.770136 0.000000 46 H 3.490848 6.387331 6.050784 4.763301 4.411519 47 H 4.893550 6.870217 5.983302 4.909177 4.829088 48 H 3.557934 5.131660 4.545017 4.417848 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724515 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517796147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000016 -0.000011 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2217 1209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3149 1688. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000046 0.000000688 0.000000266 2 9 0.000000285 0.000001122 0.000000529 3 9 -0.000000331 0.000000426 -0.000000073 4 8 -0.000000157 -0.000000048 -0.000000182 5 7 0.000000862 -0.000000134 0.000000220 6 7 0.000000423 -0.000000390 0.000000230 7 7 0.000001177 -0.000000262 0.000000543 8 7 -0.000000125 -0.000000048 0.000000036 9 7 -0.000000430 -0.000002153 -0.000001103 10 6 0.000000966 -0.000001020 0.000000246 11 6 0.000000862 -0.000000396 0.000000612 12 6 0.000000350 0.000000001 0.000000599 13 6 0.000000120 0.000000745 -0.000000014 14 6 -0.000000313 0.000000441 0.000000177 15 6 -0.000000519 0.000000891 -0.000000016 16 6 -0.000000141 0.000000494 0.000000040 17 6 -0.000000179 0.000000239 0.000000066 18 6 -0.000000184 0.000000077 -0.000000329 19 6 -0.000000621 -0.000001623 -0.000001113 20 6 -0.000000176 -0.000000576 -0.000000293 21 6 -0.000000075 -0.000000598 -0.000000341 22 6 0.000000143 -0.000001230 -0.000000607 23 6 -0.000000426 -0.000001323 -0.000000731 24 6 -0.000000488 -0.000001215 -0.000000515 25 6 -0.000000507 -0.000000803 -0.000000559 26 6 0.000000103 0.000000523 0.000000372 27 6 -0.000000194 0.000000420 0.000000073 28 6 -0.000000236 0.000000548 0.000000223 29 6 -0.000000017 0.000000968 0.000000322 30 6 0.000000146 0.000001101 0.000000499 31 6 0.000000213 0.000000970 0.000000572 32 1 0.000000994 -0.000001080 0.000000153 33 1 0.000000900 0.000000152 0.000000542 34 1 -0.000000106 -0.000000159 -0.000000101 35 1 -0.000000060 0.000000938 0.000000384 36 1 -0.000000008 0.000000240 0.000000067 37 1 0.000000033 -0.000000450 -0.000000174 38 1 -0.000000045 -0.000001205 -0.000000556 39 1 -0.000000701 -0.000001366 -0.000000947 40 1 -0.000000562 -0.000000604 -0.000000638 41 1 -0.000000247 0.000000092 -0.000000165 42 1 -0.000000085 0.000001112 0.000000412 43 1 0.000000277 0.000001416 0.000000691 44 1 0.000000734 0.000000450 0.000000550 45 1 0.000000563 0.000000075 0.000000364 46 1 -0.000000803 0.000000535 -0.000000287 47 1 -0.000000808 0.000001011 -0.000000068 48 1 -0.000000653 0.000001007 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002153 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 0.000000273 RMS 0.000000090 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= -2.73D-11 DEPred=-1.39D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 6.92D-05 DXMaxT set to 1.01D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00296 0.00361 0.00413 0.00821 Eigenvalues --- 0.00976 0.01025 0.01362 0.01397 0.01637 Eigenvalues --- 0.01814 0.01895 0.02037 0.02117 0.02124 Eigenvalues --- 0.02176 0.02184 0.02213 0.02214 0.02223 Eigenvalues --- 0.02238 0.02239 0.02244 0.02259 0.02264 Eigenvalues --- 0.02276 0.02296 0.02301 0.02318 0.02329 Eigenvalues --- 0.02469 0.02504 0.02536 0.03190 0.04380 Eigenvalues --- 0.04613 0.04923 0.05152 0.05432 0.05521 Eigenvalues --- 0.05605 0.05972 0.06382 0.06739 0.06940 Eigenvalues --- 0.07344 0.08337 0.08562 0.09573 0.12698 Eigenvalues --- 0.15154 0.15646 0.15761 0.15966 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16045 0.16056 0.16135 0.16948 0.17275 Eigenvalues --- 0.18715 0.19321 0.20923 0.21988 0.22038 Eigenvalues --- 0.22294 0.22985 0.23230 0.23309 0.23674 Eigenvalues --- 0.23927 0.24134 0.24561 0.24831 0.24990 Eigenvalues --- 0.24992 0.25127 0.25623 0.25848 0.26124 Eigenvalues --- 0.27401 0.29098 0.29598 0.30147 0.30406 Eigenvalues --- 0.31432 0.32925 0.34022 0.34583 0.34651 Eigenvalues --- 0.34708 0.34865 0.34978 0.35079 0.35488 Eigenvalues --- 0.35534 0.35572 0.35585 0.35612 0.35618 Eigenvalues --- 0.35787 0.35930 0.36044 0.36221 0.36342 Eigenvalues --- 0.38330 0.40442 0.40730 0.42319 0.42738 Eigenvalues --- 0.43248 0.43585 0.45641 0.46091 0.46764 Eigenvalues --- 0.47001 0.47192 0.47281 0.47459 0.47827 Eigenvalues --- 0.48242 0.48602 0.49810 0.50833 0.52220 Eigenvalues --- 0.52601 0.53160 0.54050 0.55745 0.59993 Eigenvalues --- 0.64453 0.66757 1.30482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.57442668D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26663544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 -0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 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1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -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 0.000197 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.397079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926484 6.673673 2 9 0 -1.989277 10.819196 2.821668 3 9 0 2.367768 9.376078 -0.054729 4 8 0 1.084471 8.418427 4.470023 5 7 0 1.125816 11.197535 5.089250 6 7 0 2.143227 10.918550 5.935590 7 7 0 2.702127 12.623071 4.566779 8 7 0 -0.492351 7.381516 6.489985 9 7 0 3.769311 4.254619 11.990057 10 6 0 3.060260 11.796651 5.583624 11 6 0 1.480229 12.213055 4.284088 12 6 0 -0.101843 10.427971 5.115913 13 6 0 -0.055083 9.191367 4.179726 14 6 0 -1.351191 8.339269 4.373895 15 6 0 -1.368946 7.117930 3.443998 16 6 0 -1.478354 7.879589 5.803365 17 6 0 -2.193840 7.228720 8.034187 18 6 0 -0.874533 7.012748 7.765501 19 6 0 2.985392 4.722440 11.278582 20 6 0 0.121019 6.429810 8.682266 21 6 0 -0.114451 6.371360 10.060183 22 6 0 0.818231 5.810029 10.914146 23 6 0 2.013887 5.301804 10.397225 24 6 0 2.264396 5.361814 9.023744 25 6 0 1.322463 5.922322 8.177963 26 6 0 0.069846 9.649358 2.730011 27 6 0 1.179026 9.294922 1.966272 28 6 0 1.283496 9.734331 0.658430 29 6 0 0.320699 10.524796 0.057909 30 6 0 -0.791113 10.885636 0.808370 31 6 0 -0.892905 10.445712 2.114693 32 1 0 4.018793 11.848050 6.080880 33 1 0 0.825203 12.618320 3.526519 34 1 0 0.912722 7.973435 5.323002 35 1 0 -2.207696 8.974779 4.140685 36 1 0 -2.744101 7.002949 8.934805 37 1 0 -1.027524 6.782156 10.475306 38 1 0 0.628904 5.770825 11.980398 39 1 0 3.191654 4.967597 8.624576 40 1 0 1.511214 5.963485 7.112513 41 1 0 1.954043 8.677492 2.399009 42 1 0 0.441074 10.847302 -0.969039 43 1 0 -1.579585 11.502579 0.394507 44 1 0 -0.929771 11.081062 4.841385 45 1 0 -0.240027 10.104711 6.146902 46 1 0 -0.486818 6.499190 3.616914 47 1 0 -2.259927 6.514094 3.627470 48 1 0 -1.377241 7.427872 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917663 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647816 4.234228 4.799721 0.000000 5 N 5.481963 3.871546 5.596487 2.847558 0.000000 6 N 5.977018 5.175323 6.189794 3.085363 1.352497 7 N 7.665598 5.320587 5.658011 4.506129 2.188581 8 N 2.551363 5.245472 7.415648 2.764380 4.375217 9 N 9.342027 12.661531 13.163226 9.005363 10.139688 10 C 7.254491 5.837949 6.174929 4.068937 2.084567 11 C 6.630316 4.014846 5.259420 3.819738 1.343568 12 C 4.117845 2.996502 5.825889 2.421318 1.449167 13 C 4.045178 2.869713 4.882103 1.407228 2.499292 14 C 2.847113 2.994428 5.875231 2.438843 3.849283 15 C 3.697809 3.804138 5.594940 2.960283 5.057060 16 C 1.734571 4.218157 7.165849 2.938744 4.277899 17 C 1.718390 6.332749 9.531525 4.986581 5.953508 18 C 2.540040 6.338232 8.789416 4.083357 5.355012 19 C 8.187416 11.551500 12.267100 7.976860 9.148372 20 C 3.984812 7.620148 9.490176 4.756661 6.053972 21 C 4.699690 8.700248 10.839796 6.072708 7.038494 22 C 6.072296 9.922805 11.637611 6.957107 7.940355 23 C 6.758200 10.190977 11.223559 6.760834 7.982663 24 C 6.291554 9.292067 9.926916 5.609945 7.129674 25 C 4.977349 7.977274 8.988788 4.476159 6.116100 26 C 5.273563 2.370001 3.620760 2.360572 3.012961 27 C 6.427563 3.618461 2.346089 2.654422 3.657289 28 C 7.590275 4.070328 1.346323 4.037259 4.668832 29 C 7.835901 3.614004 2.350049 4.948423 5.139571 30 C 6.923949 2.343795 3.605861 4.797149 4.700833 31 C 5.610584 1.356957 4.059864 3.683406 3.672664 32 H 8.042758 6.912157 6.817787 4.792433 3.126631 33 H 6.810482 3.413936 5.071191 4.312368 2.133337 34 H 4.118818 4.772486 5.744959 0.977286 3.239579 35 H 2.847526 2.278022 6.220724 3.355049 4.117368 36 H 2.453644 7.245961 10.610121 6.049448 6.881795 37 H 4.423400 8.706368 11.363893 6.572772 7.289859 38 H 6.768925 10.780689 12.683287 7.976407 8.785443 39 H 7.115218 9.734320 9.769535 5.797306 7.455088 40 H 4.919296 7.364965 7.984286 3.632025 5.624713 41 H 6.569806 4.507250 2.584574 2.261055 3.778091 42 H 8.867506 4.502982 2.590871 5.991393 6.106914 43 H 7.360170 2.554598 4.506152 5.763594 5.427049 44 H 4.183791 2.295732 6.144320 3.359272 2.073750 45 H 3.538213 3.824598 6.766958 2.722089 2.044118 46 H 4.193710 4.642439 5.468647 2.623016 5.181004 47 H 3.433643 4.388219 6.570016 3.939718 5.961096 48 H 4.592905 3.472085 4.882134 3.366832 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445698 6.432520 0.000000 9 N 9.149245 11.237211 7.628239 0.000000 10 C 1.317533 1.358382 5.738986 9.921057 0.000000 11 C 2.200629 1.319493 5.665759 11.311877 2.087747 12 C 2.439852 3.603090 3.364738 10.017483 3.477202 13 C 3.301330 4.419118 2.967164 9.999937 4.296952 14 C 4.615467 5.900640 2.476436 10.045389 5.733920 15 C 5.743527 6.938360 3.180555 10.374746 6.788689 16 C 4.729546 6.442529 1.300663 8.885581 5.999223 17 C 6.068698 8.067988 2.302818 7.749410 7.380841 18 C 5.264099 7.382414 1.381664 6.857072 6.567261 19 C 8.224876 10.370560 6.488146 1.157403 9.081994 20 C 5.637583 7.871202 2.467400 5.383584 6.858841 21 C 6.541124 8.786039 3.729549 4.825828 7.717004 22 C 7.255247 9.500298 4.874464 3.505105 8.323509 23 C 7.174312 9.384494 5.086547 2.591374 8.151607 24 C 6.358356 8.531237 4.254267 3.505661 7.339956 25 C 5.537525 7.735900 2.876120 4.827044 6.652689 26 C 4.023120 4.375568 4.426802 11.337447 4.657957 27 C 4.395605 4.489883 5.188314 11.514795 4.783611 28 C 5.476307 5.062858 6.534249 12.830132 5.627397 29 C 6.166343 5.513971 7.205058 13.913454 6.297329 30 C 5.907607 5.417291 6.681981 13.776719 6.202103 31 C 4.903155 4.865992 5.356577 12.553434 5.430105 32 H 2.098292 2.150993 6.361424 9.625009 1.081060 33 H 3.229555 2.145928 6.159723 12.257680 3.146792 34 H 3.250094 5.039143 1.920012 8.151031 4.392816 35 H 5.092196 6.131717 3.316641 10.936963 6.147878 36 H 6.943573 8.962523 3.345271 7.701455 8.240183 37 H 6.911761 9.106991 4.065517 5.629613 8.110715 38 H 8.082818 10.305982 5.830623 3.487281 9.118157 39 H 6.613901 8.678227 4.894422 3.488336 7.476672 40 H 5.131983 7.228355 2.532316 5.640005 6.225984 41 H 4.191126 4.563601 4.939684 10.716585 4.592891 42 H 7.111702 6.237869 8.277680 14.915723 7.120309 43 H 6.701046 6.082468 7.437747 14.683337 6.967179 44 H 3.266039 3.955235 4.073802 10.944643 4.121084 45 H 2.527229 4.182726 2.756295 9.189169 3.751245 46 H 5.641288 6.969471 3.005506 9.657239 6.671792 47 H 6.641868 7.926152 3.474297 10.554137 7.748312 48 H 6.090556 6.952413 4.187075 11.338826 6.994818 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390969 1.551715 0.000000 14 C 4.799086 2.544433 1.563224 0.000000 15 C 5.897783 3.918829 2.562552 1.535152 0.000000 16 C 5.462631 2.976848 2.526394 1.506938 2.481674 17 C 7.239172 4.809156 4.825260 3.916773 4.665035 18 C 6.686429 4.391027 4.275004 3.672853 4.350964 19 C 10.358464 8.947770 8.922418 8.919760 9.277895 20 C 7.391708 5.362260 5.284891 4.937154 5.489349 21 C 8.368493 6.395472 6.521942 6.142969 6.775325 22 C 9.240923 7.469366 7.586075 7.340186 7.892874 23 C 9.242328 7.658078 7.620147 7.538598 7.942874 24 C 8.367722 6.821743 6.596209 6.599910 6.886123 25 C 7.400032 5.630779 5.345109 5.240324 5.575266 26 C 3.313137 2.515600 1.525463 2.537328 2.998004 27 C 3.738783 3.583946 2.536362 3.621039 3.662667 28 C 4.396382 4.719052 3.806065 4.763660 4.651924 29 C 4.696309 5.076546 4.348405 5.118543 5.091879 30 C 4.359088 4.386283 3.844260 4.417085 4.634224 31 C 3.668997 3.103774 2.557282 3.122678 3.614941 32 H 3.131453 4.464015 5.221955 6.637927 7.639039 33 H 1.080374 2.860631 3.597997 4.874937 5.922447 34 H 4.401794 2.664015 1.930566 2.481923 3.077101 35 H 4.909968 2.738148 2.163834 1.091723 2.153314 36 H 8.162067 5.770290 5.884792 4.952560 5.661557 37 H 8.608988 6.547668 6.810600 6.305282 7.047595 38 H 10.072749 8.327314 8.545082 8.269012 8.869961 39 H 8.617742 7.278291 6.938171 7.076292 7.229204 40 H 6.859889 5.149757 4.633977 4.619279 4.804796 41 H 4.034629 3.830458 2.733424 3.865118 3.816607 42 H 5.526343 6.123498 5.431213 6.168418 6.054691 43 H 4.999608 5.062625 4.689743 5.088636 5.344989 44 H 2.720310 1.089660 2.184907 2.813107 4.225160 45 H 3.297646 1.089280 2.176736 2.737704 4.183420 46 H 6.079691 4.222620 2.784056 2.169344 1.091279 47 H 6.848217 4.710756 3.511996 2.171224 1.091846 48 H 5.883995 4.244487 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717572 3.027142 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320148 5.196338 4.265709 1.433971 2.792210 24 C 5.542401 4.933603 3.763195 2.452127 2.418944 25 C 4.161032 3.753896 2.487156 3.717376 1.398333 26 C 3.869691 6.254442 5.761920 10.288489 6.767381 27 C 4.877307 7.243273 6.561744 10.530416 7.377860 28 C 6.126846 8.530636 7.910409 11.866050 8.755179 29 C 6.576015 8.989329 8.553949 12.910129 9.549257 30 C 5.870144 8.219070 7.962907 12.722905 9.093108 31 C 4.531450 6.861623 6.611899 11.479281 7.764568 32 H 6.785596 7.984386 7.082566 8.880222 7.163601 33 H 5.739857 7.647318 7.230526 11.274121 8.085496 34 H 2.440656 4.189971 3.175374 7.094636 3.780770 35 H 2.120350 4.267115 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820232 2.742039 2.723899 4.581613 2.158308 38 H 6.858801 5.066155 4.644142 2.672956 3.401453 39 H 6.184488 5.870671 4.631903 2.673274 3.401499 40 H 3.784553 4.022155 2.686845 4.590155 2.148075 41 H 4.899758 7.145565 6.290584 9.775118 6.920359 42 H 7.639174 10.054600 9.629476 13.928090 10.619056 43 H 6.510917 8.775414 8.659517 13.611480 9.864683 44 H 3.387591 5.160658 5.010458 9.858909 6.122962 45 H 2.569559 3.956078 3.547210 8.105943 4.479210 46 H 2.769335 4.791497 4.198194 8.597339 5.102163 47 H 2.685136 4.464774 4.392183 9.447905 5.588109 48 H 3.436934 5.698769 5.407202 10.257738 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031853 9.070865 9.025891 7.925287 6.718634 27 C 8.702396 9.609324 9.366054 8.152011 7.069662 28 C 10.082499 10.990739 10.724967 9.489972 8.430677 29 C 10.839090 11.846284 11.706750 10.527134 9.387310 30 C 10.316618 11.422718 11.445233 10.360556 9.133050 31 C 8.963099 10.091973 10.173965 9.140545 7.882395 32 H 7.931752 8.370290 8.093443 7.335504 6.839751 33 H 9.088246 10.046387 10.106976 9.216704 8.168205 34 H 5.105155 5.995844 5.839342 4.726847 3.539174 35 H 6.797052 8.065460 8.393856 7.543036 6.170829 36 H 2.929239 4.246299 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263806 9.056487 8.681608 7.414658 6.433208 42 H 11.915804 12.912259 12.744342 11.544297 10.425925 43 H 11.040893 12.199076 12.305162 11.267161 10.007164 44 H 7.076856 8.229078 8.540042 7.772042 6.543540 45 H 5.409939 6.503139 6.798036 6.086331 4.904993 46 H 6.455286 7.444978 7.325291 6.172246 4.940592 47 H 6.782569 7.941437 8.097205 7.135617 5.821573 48 H 7.837334 8.942404 8.944920 7.837983 6.554846 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626434 5.613621 6.430601 7.190486 7.201445 33 H 3.165394 3.688433 4.093087 4.082723 3.605968 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762654 4.037382 4.989132 5.046226 4.094192 36 H 7.308985 8.318926 9.601061 10.029741 9.215659 37 H 8.331547 9.142567 10.508436 11.151109 10.504480 38 H 10.046155 10.630363 12.013527 12.839041 12.368991 39 H 8.149262 8.192034 9.477463 10.607197 10.581999 40 H 5.905043 6.139431 7.478391 8.484711 8.322890 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987932 4.920300 4.975415 4.040127 45 H 3.460999 4.488556 5.708032 6.129170 5.423418 46 H 3.319643 3.649078 4.727872 5.433608 5.217415 47 H 4.007887 4.724297 5.633913 5.957107 5.405101 48 H 2.671977 3.194769 3.927403 4.236600 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466991 0.000000 33 H 3.108918 4.161381 0.000000 34 H 4.434602 5.023415 4.980960 0.000000 35 H 2.827890 7.126655 4.780279 3.483902 0.000000 36 H 7.860883 8.795262 8.574490 5.230614 5.211471 37 H 9.129053 8.392829 9.261698 5.632934 6.806455 38 H 11.022822 9.122955 10.880936 7.018045 8.931557 39 H 9.437793 7.382085 9.493357 5.012881 8.081817 40 H 7.130803 6.479222 7.590572 2.756889 5.632934 41 H 3.363414 5.279376 4.251551 3.182731 4.521270 42 H 3.383811 7.968873 4.847072 6.933350 6.052404 43 H 2.132495 7.987241 4.103338 6.554122 4.562691 44 H 2.799978 5.158770 2.678053 3.644734 2.561348 45 H 4.098932 4.602297 3.784091 2.559293 3.028758 46 H 4.242241 7.414982 6.258859 2.653836 3.060114 47 H 4.428867 8.596083 6.840306 3.882037 2.514177 48 H 3.069537 7.888006 5.750273 3.754823 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744359 4.292295 4.950949 2.470224 0.000000 41 H 8.221513 8.815249 10.099887 7.352053 5.457018 42 H 11.091011 12.233365 13.910205 11.583353 9.503070 43 H 9.723141 11.144939 13.113477 11.541435 9.239383 44 H 6.056310 7.087399 9.032917 8.286925 6.107866 45 H 4.864537 5.513131 7.318967 6.656218 4.598804 46 H 5.799058 6.885490 8.468956 6.399501 4.061813 47 H 5.351748 6.963012 8.869566 7.555293 5.164320 48 H 6.691936 8.110871 9.929634 8.105625 5.719845 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478698 5.974520 4.513830 0.000000 45 H 4.571389 7.186929 6.069473 1.770136 0.000000 46 H 3.490858 6.387332 6.050780 4.763306 4.411521 47 H 4.893562 6.870225 5.983301 4.909185 4.829085 48 H 3.557949 5.131667 4.545013 4.417850 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521904144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000004 0.000017 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1394 704. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000184 0.000000725 0.000000221 2 9 0.000000543 0.000001049 0.000000585 3 9 -0.000000229 0.000000339 -0.000000178 4 8 -0.000000093 -0.000000112 -0.000000098 5 7 0.000000838 0.000000111 0.000000157 6 7 0.000000853 -0.000000526 0.000000518 7 7 0.000000795 -0.000000257 0.000000685 8 7 -0.000000441 0.000000197 -0.000000188 9 7 -0.000000593 -0.000002005 -0.000001230 10 6 0.000000981 -0.000001191 0.000000027 11 6 0.000000907 -0.000000185 0.000000538 12 6 0.000000417 -0.000000153 0.000000302 13 6 -0.000000169 0.000000436 0.000000041 14 6 -0.000000205 0.000000588 0.000000230 15 6 -0.000000546 0.000000997 0.000000046 16 6 0.000000312 0.000000441 0.000000160 17 6 -0.000000193 0.000000152 -0.000000095 18 6 0.000000004 -0.000000045 -0.000000082 19 6 -0.000000163 -0.000001939 -0.000000707 20 6 -0.000000213 -0.000000545 -0.000000239 21 6 -0.000000123 -0.000000626 -0.000000487 22 6 -0.000000160 -0.000001140 -0.000000573 23 6 -0.000000416 -0.000001282 -0.000000810 24 6 -0.000000479 -0.000001122 -0.000000770 25 6 -0.000000521 -0.000000773 -0.000000584 26 6 -0.000000065 0.000000563 0.000000321 27 6 0.000000010 0.000000313 -0.000000063 28 6 -0.000000368 0.000000612 0.000000393 29 6 0.000000023 0.000000981 0.000000200 30 6 0.000000228 0.000001133 0.000000538 31 6 -0.000000107 0.000001063 0.000000679 32 1 0.000001017 -0.000001117 0.000000153 33 1 0.000000932 0.000000209 0.000000703 34 1 -0.000000133 -0.000000218 -0.000000118 35 1 -0.000000055 0.000000959 0.000000334 36 1 -0.000000023 0.000000227 0.000000098 37 1 0.000000037 -0.000000526 -0.000000164 38 1 -0.000000060 -0.000001255 -0.000000476 39 1 -0.000000636 -0.000001313 -0.000000918 40 1 -0.000000527 -0.000000549 -0.000000592 41 1 -0.000000312 0.000000063 -0.000000209 42 1 -0.000000081 0.000001097 0.000000407 43 1 0.000000281 0.000001428 0.000000738 44 1 0.000000549 0.000000508 0.000000468 45 1 0.000000556 0.000000136 0.000000428 46 1 -0.000000770 0.000000531 -0.000000278 47 1 -0.000000785 0.000001008 -0.000000079 48 1 -0.000000633 0.000001017 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 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 0.000000369 RMS 0.000000087 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= 6.41D-11 DEPred=-4.40D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.31D-04 DXMaxT set to 5.06D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00232 0.00239 0.00314 0.00374 0.00828 Eigenvalues --- 0.00952 0.01043 0.01340 0.01444 0.01645 Eigenvalues --- 0.01815 0.01890 0.02030 0.02119 0.02125 Eigenvalues --- 0.02176 0.02185 0.02213 0.02217 0.02225 Eigenvalues --- 0.02237 0.02241 0.02249 0.02258 0.02265 Eigenvalues --- 0.02275 0.02296 0.02299 0.02319 0.02330 Eigenvalues --- 0.02468 0.02512 0.02537 0.03193 0.04395 Eigenvalues --- 0.04629 0.04946 0.05161 0.05449 0.05523 Eigenvalues --- 0.05607 0.05968 0.06560 0.06746 0.06983 Eigenvalues --- 0.07432 0.08380 0.08558 0.09577 0.12724 Eigenvalues --- 0.15417 0.15717 0.15742 0.15971 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16047 0.16073 0.16154 0.17039 0.17363 Eigenvalues --- 0.18702 0.19387 0.20744 0.22027 0.22048 Eigenvalues --- 0.22336 0.22990 0.23314 0.23328 0.23673 Eigenvalues --- 0.23995 0.24137 0.24529 0.24836 0.24987 Eigenvalues --- 0.24992 0.25134 0.25664 0.25850 0.26146 Eigenvalues --- 0.27628 0.29168 0.29588 0.30184 0.30393 Eigenvalues --- 0.31482 0.32929 0.34073 0.34578 0.34654 Eigenvalues --- 0.34707 0.34893 0.35007 0.35077 0.35489 Eigenvalues --- 0.35537 0.35571 0.35583 0.35608 0.35623 Eigenvalues --- 0.35789 0.35926 0.36060 0.36235 0.36377 Eigenvalues --- 0.38514 0.40490 0.40731 0.42304 0.42755 Eigenvalues --- 0.43308 0.43678 0.45717 0.46096 0.46781 Eigenvalues --- 0.47000 0.47161 0.47282 0.47444 0.47876 Eigenvalues --- 0.48240 0.48602 0.49724 0.50994 0.52153 Eigenvalues --- 0.52625 0.53163 0.54040 0.55775 0.60039 Eigenvalues --- 0.64658 0.66808 1.30664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.70303031D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48510 0.51490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 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0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.929068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926461 6.673664 2 9 0 -1.989267 10.819211 2.821679 3 9 0 2.367757 9.376067 -0.054735 4 8 0 1.084468 8.418414 4.470017 5 7 0 1.125827 11.197526 5.089248 6 7 0 2.143251 10.918527 5.935568 7 7 0 2.702131 12.623069 4.566774 8 7 0 -0.492353 7.381518 6.489986 9 7 0 3.769317 4.254652 11.990070 10 6 0 3.060280 11.796632 5.583600 11 6 0 1.480228 12.213058 4.284096 12 6 0 -0.101832 10.427963 5.115918 13 6 0 -0.055082 9.191363 4.179727 14 6 0 -1.351195 8.339272 4.373896 15 6 0 -1.368959 7.117937 3.443995 16 6 0 -1.478356 7.879587 5.803364 17 6 0 -2.193849 7.228697 8.034178 18 6 0 -0.874538 7.012740 7.765498 19 6 0 2.985395 4.722465 11.278592 20 6 0 0.121015 6.429809 8.682266 21 6 0 -0.114467 6.371338 10.060180 22 6 0 0.818216 5.810015 10.914147 23 6 0 2.013888 5.301820 10.397233 24 6 0 2.264410 5.361851 9.023755 25 6 0 1.322475 5.922351 8.177971 26 6 0 0.069846 9.649358 2.730012 27 6 0 1.179021 9.294915 1.966269 28 6 0 1.283490 9.734327 0.658428 29 6 0 0.320698 10.524801 0.057912 30 6 0 -0.791109 10.885649 0.808378 31 6 0 -0.892901 10.445721 2.114700 32 1 0 4.018822 11.848022 6.080841 33 1 0 0.825191 12.618335 3.526544 34 1 0 0.912721 7.973424 5.322997 35 1 0 -2.207697 8.974787 4.140690 36 1 0 -2.744112 7.002916 8.934792 37 1 0 -1.027554 6.782110 10.475299 38 1 0 0.628879 5.770794 11.980396 39 1 0 3.191680 4.967658 8.624591 40 1 0 1.511236 5.963530 7.112523 41 1 0 1.954034 8.677477 2.399002 42 1 0 0.441072 10.847309 -0.969035 43 1 0 -1.579577 11.502598 0.394519 44 1 0 -0.929761 11.081057 4.841397 45 1 0 -0.240010 10.104701 6.146907 46 1 0 -0.486833 6.499191 3.616906 47 1 0 -2.259943 6.514105 3.627466 48 1 0 -1.377254 7.427882 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917673 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647821 4.234228 4.799720 0.000000 5 N 5.481984 3.871538 5.596487 2.847564 0.000000 6 N 5.977048 5.175315 6.189775 3.085357 1.352498 7 N 7.665619 5.320571 5.658019 4.506142 2.188581 8 N 2.551363 5.245470 7.415647 2.764379 4.375213 9 N 9.342028 12.661521 13.163229 9.005361 10.139669 10 C 7.254519 5.837936 6.174913 4.068938 2.084567 11 C 6.630333 4.014832 5.259437 3.819753 1.343568 12 C 4.117863 2.996501 5.825891 2.421319 1.449167 13 C 4.045185 2.869714 4.882103 1.407228 2.499293 14 C 2.847112 2.994430 5.875229 2.438843 3.849283 15 C 3.697796 3.804141 5.594936 2.960281 5.057061 16 C 1.734572 4.218159 7.165847 2.938744 4.277903 17 C 1.718390 6.332755 9.531524 4.986585 5.953525 18 C 2.540040 6.338232 8.789417 4.083359 5.355017 19 C 8.187417 11.551492 12.267102 7.976858 9.148355 20 C 3.984813 7.620146 9.490178 4.756662 6.053970 21 C 4.699689 8.700250 10.839804 6.072717 7.038507 22 C 6.072295 9.922804 11.637618 6.957114 7.940361 23 C 6.758201 10.190970 11.223562 6.760833 7.982650 24 C 6.291556 9.292055 9.926912 5.609935 7.129643 25 C 4.977351 7.977263 8.988783 4.476148 6.116073 26 C 5.273567 2.370001 3.620760 2.360571 3.012958 27 C 6.427565 3.618461 2.346089 2.654421 3.657288 28 C 7.590276 4.070328 1.346323 4.037258 4.668830 29 C 7.835903 3.614004 2.350049 4.948422 5.139565 30 C 6.923954 2.343795 3.605862 4.797149 4.700825 31 C 5.610591 1.356957 4.059864 3.683406 3.672657 32 H 8.042790 6.912143 6.817761 4.792431 3.126630 33 H 6.810491 3.413921 5.071230 4.312389 2.133336 34 H 4.118823 4.772487 5.744958 0.977286 3.239581 35 H 2.847527 2.278026 6.220723 3.355049 4.117367 36 H 2.453644 7.245968 10.610121 6.049453 6.881816 37 H 4.423398 8.706376 11.363906 6.572788 7.289890 38 H 6.768923 10.780691 12.683298 7.976418 8.785459 39 H 7.115220 9.734304 9.769525 5.797288 7.455042 40 H 4.919299 7.364950 7.984273 3.631999 5.624668 41 H 6.569806 4.507250 2.584573 2.261054 3.778095 42 H 8.867507 4.502982 2.590871 5.991392 6.106909 43 H 7.360175 2.554598 4.506152 5.763593 5.427040 44 H 4.183804 2.295731 6.144325 3.359272 2.073750 45 H 3.538239 3.824600 6.766958 2.722088 2.044118 46 H 4.193697 4.642442 5.468642 2.623014 5.181005 47 H 3.433624 4.388222 6.570011 3.939717 5.961097 48 H 4.592894 3.472087 4.882129 3.366830 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432521 0.000000 9 N 9.149225 11.237198 7.628240 0.000000 10 C 1.317532 1.358382 5.738987 9.921041 0.000000 11 C 2.200630 1.319493 5.665757 11.311861 2.087747 12 C 2.439852 3.603090 3.364729 10.017462 3.477202 13 C 3.301325 4.419121 2.967161 9.999930 4.296949 14 C 4.615467 5.900641 2.476437 10.045390 5.733920 15 C 5.743522 6.938363 3.180563 10.374762 6.788686 16 C 4.729554 6.442535 1.300663 8.885581 5.999230 17 C 6.068727 8.068008 2.302818 7.749411 7.380870 18 C 5.264112 7.382424 1.381664 6.857073 6.567275 19 C 8.224859 10.370549 6.488147 1.157403 9.081982 20 C 5.637586 7.871207 2.467400 5.383584 6.858848 21 C 6.541150 8.786061 3.729551 4.825828 7.717034 22 C 7.255264 9.500314 4.874465 3.505105 8.323530 23 C 7.174300 9.384488 5.086547 2.591374 8.151600 24 C 6.358319 8.531211 4.254266 3.505661 7.339924 25 C 5.537492 7.735878 2.876119 4.827044 6.652661 26 C 4.023107 4.375566 4.426801 11.337443 4.657945 27 C 4.395588 4.489889 5.188313 11.514794 4.783598 28 C 5.476288 5.062859 6.534248 12.830132 5.627380 29 C 6.166325 5.513963 7.205058 13.913452 6.297308 30 C 5.907591 5.417278 6.681980 13.776714 6.202083 31 C 4.903142 4.865980 5.356576 12.553427 5.430089 32 H 2.098292 2.150992 6.361427 9.624994 1.081060 33 H 3.229555 2.145928 6.159720 12.257665 3.146792 34 H 3.250089 5.039152 1.920012 8.151028 4.392817 35 H 5.092196 6.131714 3.316640 10.936962 6.147876 36 H 6.943607 8.962548 3.345271 7.701457 8.240217 37 H 6.911809 9.107031 4.065520 5.629613 8.110767 38 H 8.082847 10.306009 5.830625 3.487281 9.118192 39 H 6.613841 8.678182 4.894421 3.488336 7.476615 40 H 5.131925 7.228313 2.532313 5.640006 6.225931 41 H 4.191111 4.563615 4.939683 10.716586 4.592884 42 H 7.111683 6.237860 8.277680 14.915721 7.120288 43 H 6.701031 6.082449 7.437746 14.683330 6.967158 44 H 3.266042 3.955232 4.073789 10.944618 4.121085 45 H 2.527234 4.182725 2.756284 9.189142 3.751248 46 H 5.641283 6.969478 3.005515 9.657259 6.671790 47 H 6.641867 7.926154 3.474306 10.554158 7.748311 48 H 6.090547 6.952413 4.187082 11.338841 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390975 1.551715 0.000000 14 C 4.799087 2.544433 1.563224 0.000000 15 C 5.897787 3.918828 2.562552 1.535152 0.000000 16 C 5.462634 2.976849 2.526394 1.506938 2.481674 17 C 7.239186 4.809167 4.825264 3.916773 4.665029 18 C 6.686434 4.391025 4.275005 3.672854 4.350967 19 C 10.358451 8.947751 8.922413 8.919761 9.277910 20 C 7.391707 5.362251 5.284889 4.937155 5.489356 21 C 8.368506 6.395475 6.521948 6.142971 6.775328 22 C 9.240930 7.469364 7.586078 7.340188 7.892881 23 C 9.242318 7.658062 7.620142 7.538600 7.942887 24 C 8.367696 6.821714 6.596197 6.599911 6.886140 25 C 7.400009 5.630751 5.345096 5.240324 5.575282 26 C 3.313142 2.515600 1.525463 2.537328 2.998003 27 C 3.738797 3.583947 2.536361 3.621038 3.662664 28 C 4.396394 4.719053 3.806065 4.763659 4.651920 29 C 4.696312 5.076547 4.348405 5.118543 5.091878 30 C 4.359083 4.386283 3.844260 4.417086 4.634224 31 C 3.668991 3.103774 2.557282 3.122679 3.614941 32 H 3.131453 4.464015 5.221950 6.637926 7.639034 33 H 1.080374 2.860630 3.598008 4.874940 5.922456 34 H 4.401804 2.664013 1.930566 2.481925 3.077105 35 H 4.909965 2.738148 2.163835 1.091724 2.153313 36 H 8.162084 5.770303 5.884797 4.952560 5.661549 37 H 8.609016 6.547685 6.810612 6.305285 7.047594 38 H 10.072765 8.327318 8.545088 8.269015 8.869966 39 H 8.617702 7.278251 6.938153 7.076291 7.229226 40 H 6.859851 5.149717 4.633956 4.619279 4.804818 41 H 4.034651 3.830460 2.733424 3.865116 3.816602 42 H 5.526346 6.123499 5.431213 6.168418 6.054689 43 H 4.999597 5.062625 4.689743 5.088637 5.344990 44 H 2.720305 1.089660 2.184906 2.813104 4.225157 45 H 3.297644 1.089280 2.176736 2.737707 4.183422 46 H 6.079700 4.222620 2.784056 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717572 3.027140 2.500934 3.716512 1.399113 22 C 5.973062 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196339 4.265710 1.433971 2.792210 24 C 5.542401 4.933604 3.763195 2.452127 2.418944 25 C 4.161031 3.753898 2.487157 3.717376 1.398332 26 C 3.869691 6.254445 5.761921 10.288485 6.767380 27 C 4.877306 7.243275 6.561744 10.530416 7.377861 28 C 6.126845 8.530636 7.910409 11.866050 8.755180 29 C 6.576015 8.989331 8.553949 12.910127 9.549257 30 C 5.870145 8.219073 7.962908 12.722901 9.093107 31 C 4.531451 6.861627 6.611900 11.479275 7.764567 32 H 6.785605 7.984420 7.082584 8.880212 7.163612 33 H 5.739858 7.647324 7.230526 11.274108 8.085492 34 H 2.440658 4.189976 3.175377 7.094634 3.780771 35 H 2.120350 4.267115 4.331994 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597054 2.932776 37 H 4.820234 2.742035 2.723899 4.581613 2.158308 38 H 6.858802 5.066153 4.644142 2.672956 3.401453 39 H 6.184488 5.870673 4.631903 2.673274 3.401499 40 H 3.784552 4.022158 2.686845 4.590155 2.148075 41 H 4.899757 7.145565 6.290585 9.775119 6.920360 42 H 7.639173 10.054601 9.629477 13.928089 10.619056 43 H 6.510919 8.775417 8.659517 13.611474 9.864682 44 H 3.387588 5.160663 5.010451 9.858886 6.122949 45 H 2.569563 3.956094 3.547208 8.105917 4.479198 46 H 2.769334 4.791490 4.198198 8.597358 5.102173 47 H 2.685135 4.464764 4.392186 9.447925 5.588119 48 H 3.436934 5.698763 5.407205 10.257752 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031858 9.070869 9.025888 7.925277 6.718624 27 C 8.702403 9.609330 9.366054 8.152004 7.069654 28 C 10.082506 10.990745 10.724967 9.489965 8.430671 29 C 10.839096 11.846289 11.706749 10.527127 9.387303 30 C 10.316622 11.422720 11.445230 10.360548 9.133042 31 C 8.963103 10.091974 10.173961 9.140535 7.882386 32 H 7.931790 8.370319 8.093439 7.335470 6.839723 33 H 9.088252 10.046389 10.106966 9.216682 8.168186 34 H 5.105164 5.995850 5.839341 4.726836 3.539163 35 H 6.797052 8.065460 8.393854 7.543034 6.170827 36 H 2.929236 4.246297 5.260326 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263815 9.056495 8.681609 7.414652 6.433200 42 H 11.915810 12.912264 12.744341 11.544291 10.425919 43 H 11.040896 12.199077 12.305158 11.267152 10.007156 44 H 7.076853 8.229070 8.540021 7.772011 6.543511 45 H 5.409941 6.503133 6.798014 6.086296 4.904959 46 H 6.455292 7.444988 7.325308 6.172268 4.940613 47 H 6.782571 7.941443 8.097223 7.135643 5.821597 48 H 7.837337 8.942411 8.944932 7.837999 6.554860 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626419 5.613602 6.430576 7.190459 7.201421 33 H 3.165412 3.688465 4.093120 4.082744 3.605974 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762654 4.037381 4.989132 5.046226 4.094193 36 H 7.308988 8.318928 9.601062 10.029743 9.215663 37 H 8.331558 9.142579 10.508447 11.151120 10.504489 38 H 10.046162 10.630372 12.013537 12.839049 12.368997 39 H 8.149247 8.192021 9.477451 10.607185 10.581985 40 H 5.905026 6.139415 7.478376 8.484698 8.322877 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987936 4.920304 4.975419 4.040130 45 H 3.460999 4.488556 5.708032 6.129171 5.423419 46 H 3.319642 3.649075 4.727869 5.433607 5.217415 47 H 4.007886 4.724294 5.633909 5.957105 5.405101 48 H 2.671976 3.194765 3.927399 4.236597 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466973 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023415 4.980974 0.000000 35 H 2.827892 7.126654 4.780274 3.483904 0.000000 36 H 7.860887 8.795304 8.574497 5.230620 5.211471 37 H 9.129063 8.392892 9.261716 5.632948 6.806456 38 H 11.022826 9.123002 10.880945 7.018055 8.931557 39 H 9.437778 7.382021 9.493324 5.012864 8.081814 40 H 7.130788 6.479166 7.590542 2.756863 5.632931 41 H 3.363414 5.279361 4.251588 3.182731 4.521269 42 H 3.383811 7.968844 4.847093 6.933350 6.052405 43 H 2.132495 7.987217 4.103334 6.554122 4.562692 44 H 2.799980 5.158772 2.678043 3.644731 2.561344 45 H 4.098933 4.602302 3.784086 2.559288 3.028762 46 H 4.242241 7.414978 6.258873 2.653840 3.060114 47 H 4.428867 8.596081 6.840311 3.882040 2.514177 48 H 3.069538 7.887996 5.750283 3.754825 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221514 8.815263 10.099898 7.352040 5.457000 42 H 11.091012 12.233376 13.910213 11.583342 9.503058 43 H 9.723145 11.144948 13.113481 11.541422 9.239370 44 H 6.056318 7.087408 9.032915 8.286886 6.107827 45 H 4.864556 5.513149 7.318969 6.656171 4.598757 46 H 5.799049 6.885490 8.468963 6.399529 4.061841 47 H 5.351735 6.963004 8.869568 7.555326 5.164354 48 H 6.691929 8.110871 9.929639 8.105646 5.719864 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478702 5.974525 4.513832 0.000000 45 H 4.571388 7.186930 6.069474 1.770137 0.000000 46 H 3.490853 6.387331 6.050781 4.763304 4.411522 47 H 4.893557 6.870222 5.983302 4.909182 4.829088 48 H 3.557944 5.131664 4.545014 4.417848 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522574697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000006 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3600 3433. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 2784. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000027 0.000000739 0.000000249 2 9 0.000000363 0.000001102 0.000000689 3 9 -0.000000302 0.000000395 -0.000000117 4 8 -0.000000144 -0.000000111 -0.000000058 5 7 0.000000786 -0.000000261 0.000000365 6 7 0.000000577 -0.000000397 0.000000148 7 7 0.000001282 -0.000000492 0.000000414 8 7 -0.000000209 0.000000078 -0.000000040 9 7 -0.000000628 -0.000002028 -0.000001260 10 6 0.000000945 -0.000000810 0.000000391 11 6 0.000000702 -0.000000200 0.000000669 12 6 0.000000480 0.000000113 0.000000358 13 6 0.000000097 0.000000447 0.000000095 14 6 -0.000000143 0.000000606 0.000000183 15 6 -0.000000606 0.000000850 -0.000000057 16 6 -0.000000216 0.000000448 -0.000000011 17 6 -0.000000053 0.000000247 0.000000005 18 6 -0.000000228 -0.000000123 -0.000000053 19 6 0.000000005 -0.000002008 -0.000000571 20 6 -0.000000201 -0.000000504 -0.000000325 21 6 -0.000000083 -0.000000642 -0.000000383 22 6 -0.000000281 -0.000001000 -0.000000478 23 6 -0.000000565 -0.000001226 -0.000000851 24 6 -0.000000496 -0.000001177 -0.000000995 25 6 -0.000000469 -0.000000782 -0.000000574 26 6 -0.000000068 0.000000584 0.000000207 27 6 -0.000000200 0.000000417 0.000000075 28 6 -0.000000254 0.000000585 0.000000214 29 6 -0.000000022 0.000000977 0.000000294 30 6 0.000000146 0.000001124 0.000000565 31 6 0.000000288 0.000000822 0.000000505 32 1 0.000000994 -0.000001088 0.000000184 33 1 0.000000932 0.000000199 0.000000599 34 1 -0.000000165 -0.000000104 -0.000000164 35 1 -0.000000033 0.000000952 0.000000359 36 1 -0.000000010 0.000000259 0.000000068 37 1 0.000000076 -0.000000460 -0.000000151 38 1 -0.000000023 -0.000001205 -0.000000490 39 1 -0.000000626 -0.000001416 -0.000000936 40 1 -0.000000542 -0.000000656 -0.000000569 41 1 -0.000000298 0.000000112 -0.000000180 42 1 -0.000000067 0.000001103 0.000000396 43 1 0.000000265 0.000001419 0.000000715 44 1 0.000000633 0.000000456 0.000000558 45 1 0.000000519 0.000000073 0.000000315 46 1 -0.000000778 0.000000553 -0.000000276 47 1 -0.000000769 0.000001026 -0.000000079 48 1 -0.000000639 0.000001005 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 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 0.000000413 RMS 0.000000084 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= -5.87D-11 DEPred=-3.93D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 6.50D-05 DXMaxT set to 5.06D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00226 0.00298 0.00364 0.00456 0.00800 Eigenvalues --- 0.00938 0.00992 0.01386 0.01400 0.01635 Eigenvalues --- 0.01815 0.01895 0.02035 0.02117 0.02124 Eigenvalues --- 0.02176 0.02185 0.02213 0.02218 0.02224 Eigenvalues --- 0.02238 0.02239 0.02246 0.02260 0.02265 Eigenvalues --- 0.02276 0.02296 0.02301 0.02325 0.02332 Eigenvalues --- 0.02475 0.02505 0.02537 0.03193 0.04383 Eigenvalues --- 0.04616 0.04921 0.05144 0.05408 0.05515 Eigenvalues --- 0.05604 0.05975 0.06243 0.06738 0.06935 Eigenvalues --- 0.07434 0.08339 0.08562 0.09567 0.12750 Eigenvalues --- 0.14992 0.15711 0.15732 0.15968 0.15992 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16046 0.16066 0.16151 0.16973 0.17264 Eigenvalues --- 0.18712 0.19359 0.20955 0.22035 0.22181 Eigenvalues --- 0.22399 0.23005 0.23235 0.23317 0.23678 Eigenvalues --- 0.23983 0.24148 0.24579 0.24832 0.24986 Eigenvalues --- 0.24994 0.25117 0.25674 0.25856 0.26169 Eigenvalues --- 0.27448 0.29084 0.29578 0.30164 0.30405 Eigenvalues --- 0.31371 0.32941 0.34011 0.34567 0.34649 Eigenvalues --- 0.34707 0.34893 0.34966 0.35068 0.35489 Eigenvalues --- 0.35535 0.35568 0.35581 0.35602 0.35627 Eigenvalues --- 0.35790 0.35925 0.36059 0.36232 0.36375 Eigenvalues --- 0.38413 0.40429 0.40955 0.42296 0.42758 Eigenvalues --- 0.43261 0.43621 0.45678 0.46093 0.46798 Eigenvalues --- 0.47020 0.47090 0.47273 0.47431 0.47818 Eigenvalues --- 0.48231 0.48601 0.49586 0.51000 0.52105 Eigenvalues --- 0.52613 0.53146 0.54044 0.55789 0.60020 Eigenvalues --- 0.64516 0.66730 1.30816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.48746725D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25886763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15748 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 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 -3.11454 -0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27101 -0.00000 0.00000 0.00001 0.00001 1.27102 D6 -0.83644 0.00000 0.00000 0.00001 0.00001 -0.83643 D7 -2.93526 -0.00000 0.00000 0.00001 0.00001 -2.93525 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11824 0.00000 0.00000 0.00001 0.00001 3.11824 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 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-0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 0.92700 -0.00000 0.00000 -0.00002 -0.00002 0.92698 D31 3.04210 -0.00000 0.00000 -0.00002 -0.00002 3.04208 D32 -1.12250 -0.00000 0.00000 -0.00002 -0.00002 -1.12252 D33 3.05277 0.00000 0.00000 -0.00001 -0.00001 3.05276 D34 -1.11532 -0.00000 0.00000 -0.00001 -0.00001 -1.11534 D35 1.00326 -0.00000 0.00000 -0.00001 -0.00001 1.00325 D36 -1.14012 -0.00000 0.00000 -0.00001 -0.00001 -1.14014 D37 0.97497 -0.00000 0.00000 -0.00001 -0.00001 0.97496 D38 3.09355 -0.00000 0.00000 -0.00001 -0.00001 3.09354 D39 -1.05511 -0.00000 0.00000 -0.00000 -0.00000 -1.05511 D40 1.07477 -0.00000 0.00000 -0.00000 -0.00000 1.07477 D41 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D42 3.11860 -0.00000 0.00000 -0.00000 -0.00000 3.11860 D43 -1.03470 -0.00000 0.00000 -0.00000 -0.00000 -1.03470 D44 1.03073 -0.00000 0.00000 -0.00000 -0.00000 1.03073 D45 1.00840 0.00000 0.00000 0.00000 0.00000 1.00840 D46 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D47 -1.07947 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-3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000216 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.215525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926491 6.673674 2 9 0 -1.989282 10.819188 2.821662 3 9 0 2.367771 9.376084 -0.054729 4 8 0 1.084472 8.418434 4.470025 5 7 0 1.125810 11.197535 5.089256 6 7 0 2.143207 10.918557 5.935615 7 7 0 2.702129 12.623068 4.566800 8 7 0 -0.492350 7.381512 6.489981 9 7 0 3.769313 4.254613 11.990050 10 6 0 3.060245 11.796658 5.583659 11 6 0 1.480235 12.213050 4.284092 12 6 0 -0.101851 10.427974 5.115908 13 6 0 -0.055084 9.191368 4.179724 14 6 0 -1.351190 8.339266 4.373891 15 6 0 -1.368940 7.117926 3.443996 16 6 0 -1.478353 7.879588 5.803362 17 6 0 -2.193835 7.228729 8.034188 18 6 0 -0.874530 7.012750 7.765499 19 6 0 2.985395 4.722435 11.278575 20 6 0 0.121022 6.429811 8.682263 21 6 0 -0.114434 6.371388 10.060183 22 6 0 0.818248 5.810056 10.914146 23 6 0 2.013890 5.301801 10.397220 24 6 0 2.264385 5.361784 9.023735 25 6 0 1.322452 5.922295 8.177955 26 6 0 0.069844 9.649358 2.730008 27 6 0 1.179027 9.294925 1.966270 28 6 0 1.283497 9.734334 0.658428 29 6 0 0.320698 10.524795 0.057906 30 6 0 -0.791117 10.885633 0.808366 31 6 0 -0.892908 10.445708 2.114689 32 1 0 4.018770 11.848060 6.080930 33 1 0 0.825221 12.618307 3.526509 34 1 0 0.912722 7.973439 5.323002 35 1 0 -2.207696 8.974773 4.140679 36 1 0 -2.744095 7.002962 8.934809 37 1 0 -1.027496 6.782207 10.475309 38 1 0 0.628933 5.770873 11.980400 39 1 0 3.191631 4.967544 8.624563 40 1 0 1.511192 5.963437 7.112502 41 1 0 1.954045 8.677497 2.399009 42 1 0 0.441073 10.847301 -0.969042 43 1 0 -1.579589 11.502572 0.394502 44 1 0 -0.929776 11.081065 4.841373 45 1 0 -0.240044 10.104715 6.146897 46 1 0 -0.486809 6.499190 3.616913 47 1 0 -2.259919 6.514087 3.627467 48 1 0 -1.377234 7.427867 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917657 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647813 4.234228 4.799723 0.000000 5 N 5.481950 3.871553 5.596493 2.847553 0.000000 6 N 5.976995 5.175330 6.189820 3.085368 1.352497 7 N 7.665584 5.320603 5.658023 4.506121 2.188581 8 N 2.551363 5.245472 7.415647 2.764380 4.375214 9 N 9.342027 12.661532 13.163225 9.005363 10.139686 10 C 7.254470 5.837961 6.174958 4.068938 2.084568 11 C 6.630309 4.014859 5.259416 3.819726 1.343569 12 C 4.117836 2.996499 5.825890 2.421318 1.449167 13 C 4.045174 2.869713 4.882103 1.407228 2.499292 14 C 2.847114 2.994426 5.875231 2.438844 3.849282 15 C 3.697815 3.804137 5.594940 2.960284 5.057060 16 C 1.734571 4.218155 7.165849 2.938744 4.277894 17 C 1.718390 6.332745 9.531524 4.986578 5.953494 18 C 2.540040 6.338230 8.789415 4.083355 5.355003 19 C 8.187416 11.551501 12.267098 7.976859 9.148369 20 C 3.984812 7.620147 9.490175 4.756659 6.053964 21 C 4.699691 8.700239 10.839787 6.072697 7.038466 22 C 6.072296 9.922798 11.637602 6.957097 7.940331 23 C 6.758200 10.190977 11.223557 6.760833 7.982659 24 C 6.291553 9.292074 9.926923 5.609953 7.129689 25 C 4.977348 7.977281 8.988795 4.476169 6.116117 26 C 5.273560 2.370001 3.620760 2.360573 3.012966 27 C 6.427562 3.618460 2.346089 2.654423 3.657294 28 C 7.590274 4.070328 1.346323 4.037261 4.668839 29 C 7.835899 3.614004 2.350049 4.948424 5.139579 30 C 6.923947 2.343795 3.605862 4.797150 4.700841 31 C 5.610581 1.356958 4.059864 3.683406 3.672672 32 H 8.042732 6.912169 6.817828 4.792438 3.126631 33 H 6.810482 3.413952 5.071167 4.312351 2.133337 34 H 4.118814 4.772485 5.744960 0.977286 3.239574 35 H 2.847526 2.278021 6.220723 3.355049 4.117369 36 H 2.453645 7.245956 10.610121 6.049445 6.881779 37 H 4.423402 8.706352 11.363878 6.572754 7.289816 38 H 6.768926 10.780677 12.683273 7.976392 8.785409 39 H 7.115217 9.734333 9.769548 5.797322 7.455119 40 H 4.919294 7.364980 7.984302 3.632050 5.624751 41 H 6.569805 4.507250 2.584574 2.261056 3.778093 42 H 8.867505 4.502982 2.590871 5.991394 6.106922 43 H 7.360167 2.554598 4.506152 5.763594 5.427057 44 H 4.183789 2.295727 6.144314 3.359271 2.073751 45 H 3.538196 3.824590 6.766961 2.722092 2.044117 46 H 4.193717 4.642439 5.468647 2.623018 5.181002 47 H 3.433654 4.388218 6.570015 3.939719 5.961096 48 H 4.592911 3.472084 4.882133 3.366834 5.264966 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445691 6.432513 0.000000 9 N 9.149238 11.237195 7.628240 0.000000 10 C 1.317533 1.358382 5.738977 9.921042 0.000000 11 C 2.200629 1.319493 5.665756 11.311869 2.087747 12 C 2.439851 3.603090 3.364742 10.017491 3.477202 13 C 3.301336 4.419119 2.967164 9.999938 4.296957 14 C 4.615467 5.900641 2.476435 10.045388 5.733921 15 C 5.743530 6.938362 3.180552 10.374741 6.788693 16 C 4.729537 6.442524 1.300664 8.885581 5.999214 17 C 6.068672 8.067970 2.302818 7.749410 7.380815 18 C 5.264080 7.382400 1.381663 6.857072 6.567241 19 C 8.224867 10.370543 6.488146 1.157403 9.081977 20 C 5.637566 7.871186 2.467399 5.383584 6.858821 21 C 6.541082 8.785999 3.729547 4.825828 7.716956 22 C 7.255210 9.500260 4.874462 3.505105 8.323463 23 C 7.174301 9.384477 5.086547 2.591375 8.151588 24 C 6.358373 8.531244 4.254268 3.505662 7.339967 25 C 5.537542 7.735910 2.876123 4.827045 6.652701 26 C 4.023135 4.375577 4.426803 11.337448 4.657973 27 C 4.395625 4.489892 5.188314 11.514794 4.783633 28 C 5.476330 5.062872 6.534249 12.830132 5.627425 29 C 6.166365 5.513990 7.205058 13.913454 6.297356 30 C 5.907624 5.417312 6.681981 13.776720 6.202126 31 C 4.903168 4.866008 5.356577 12.553435 5.430123 32 H 2.098292 2.150993 6.361413 9.624987 1.081060 33 H 3.229555 2.145928 6.159722 12.257674 3.146792 34 H 3.250094 5.039133 1.920011 8.151031 4.392812 35 H 5.092195 6.131722 3.316641 10.936964 6.147880 36 H 6.943541 8.962502 3.345271 7.701455 8.240151 37 H 6.911698 9.106933 4.065513 5.629614 8.110646 38 H 8.082766 10.305929 5.830621 3.487281 9.118095 39 H 6.613939 8.678254 4.894425 3.488337 7.476707 40 H 5.132029 7.228389 2.532321 5.640006 6.226025 41 H 4.191147 4.563603 4.939683 10.716584 4.592911 42 H 7.111724 6.237889 8.277680 14.915723 7.120339 43 H 6.701061 6.082491 7.437747 14.683338 6.967202 44 H 3.266037 3.955236 4.073811 10.944655 4.121084 45 H 2.527224 4.182725 2.756301 9.189183 3.751242 46 H 5.641292 6.969469 3.005502 9.657232 6.671795 47 H 6.641869 7.926153 3.474293 10.554130 7.748315 48 H 6.090563 6.952418 4.187073 11.338820 6.994827 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390967 1.551716 0.000000 14 C 4.799087 2.544433 1.563224 0.000000 15 C 5.897782 3.918829 2.562552 1.535152 0.000000 16 C 5.462629 2.976847 2.526393 1.506938 2.481675 17 C 7.239162 4.809150 4.825257 3.916774 4.665040 18 C 6.686421 4.391027 4.275003 3.672853 4.350964 19 C 10.358456 8.947778 8.922419 8.919759 9.277890 20 C 7.391699 5.362263 5.284890 4.937154 5.489347 21 C 8.368465 6.395459 6.521933 6.142966 6.775326 22 C 9.240896 7.469358 7.586067 7.340183 7.892874 23 C 9.242320 7.658084 7.620147 7.538597 7.942869 24 C 8.367732 6.821764 6.596218 6.599911 6.886114 25 C 7.400045 5.630800 5.345119 5.240326 5.575258 26 C 3.313140 2.515600 1.525463 2.537328 2.998003 27 C 3.738780 3.583946 2.536362 3.621039 3.662667 28 C 4.396382 4.719052 3.806066 4.763660 4.651924 29 C 4.696316 5.076545 4.348405 5.118542 5.091879 30 C 4.359099 4.386281 3.844260 4.417085 4.634224 31 C 3.669008 3.103773 2.557282 3.122678 3.614940 32 H 3.131454 4.464014 5.221961 6.637928 7.639045 33 H 1.080374 2.860631 3.597990 4.874937 5.922443 34 H 4.401784 2.664017 1.930566 2.481923 3.077100 35 H 4.909974 2.738147 2.163834 1.091723 2.153314 36 H 8.162055 5.770283 5.884788 4.952561 5.661563 37 H 8.608945 6.547642 6.810583 6.305277 7.047600 38 H 10.072711 8.327297 8.545069 8.269009 8.869963 39 H 8.617767 7.278322 6.938187 7.076294 7.229192 40 H 6.859921 5.149794 4.633999 4.619284 4.804783 41 H 4.034621 3.830459 2.733424 3.865118 3.816606 42 H 5.526350 6.123497 5.431213 6.168418 6.054691 43 H 4.999622 5.062623 4.689743 5.088636 5.344989 44 H 2.720313 1.089660 2.184908 2.813111 4.225163 45 H 3.297647 1.089280 2.176736 2.737701 4.183418 46 H 6.079686 4.222621 2.784056 2.169344 1.091279 47 H 6.848217 4.710756 3.511996 2.171224 1.091846 48 H 5.883996 4.244487 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027144 2.500934 3.716512 1.399113 22 C 5.973060 4.402208 3.771730 2.451990 2.418992 23 C 6.320148 5.196337 4.265709 1.433972 2.792210 24 C 5.542402 4.933601 3.763195 2.452128 2.418944 25 C 4.161033 3.753893 2.487156 3.717376 1.398332 26 C 3.869691 6.254440 5.761919 10.288489 6.767380 27 C 4.877307 7.243272 6.561743 10.530416 7.377859 28 C 6.126846 8.530635 7.910408 11.866049 8.755178 29 C 6.576015 8.989327 8.553947 12.910129 9.549256 30 C 5.870143 8.219067 7.962906 12.722906 9.093107 31 C 4.531449 6.861621 6.611898 11.479282 7.764567 32 H 6.785586 7.984354 7.082541 8.880198 7.163574 33 H 5.739858 7.647315 7.230522 11.274115 8.085491 34 H 2.440654 4.189967 3.175372 7.094636 3.780768 35 H 2.120351 4.267115 4.331995 9.797966 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820229 2.742044 2.723898 4.581614 2.158308 38 H 6.858799 5.066157 4.644142 2.672956 3.401453 39 H 6.184490 5.870668 4.631903 2.673274 3.401499 40 H 3.784555 4.022151 2.686844 4.590156 2.148075 41 H 4.899758 7.145564 6.290583 9.775116 6.920357 42 H 7.639173 10.054598 9.629475 13.928090 10.619055 43 H 6.510916 8.775411 8.659515 13.611481 9.864683 44 H 3.387597 5.160660 5.010464 9.858921 6.122971 45 H 2.569555 3.956067 3.547209 8.105956 4.479215 46 H 2.769335 4.791501 4.198194 8.597332 5.102160 47 H 2.685136 4.464781 4.392183 9.447899 5.588107 48 H 3.436934 5.698772 5.407202 10.257733 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031844 9.070858 9.025891 7.925295 6.718642 27 C 8.702387 9.609315 9.366053 8.152018 7.069670 28 C 10.082491 10.990731 10.724966 9.489978 8.430685 29 C 10.839081 11.846276 11.706749 10.527141 9.387317 30 C 10.316609 11.422710 11.445233 10.360564 9.133058 31 C 8.963090 10.091965 10.173966 9.140553 7.882404 32 H 7.931694 8.370233 8.093418 7.335513 6.839762 33 H 9.088225 10.046368 10.106971 9.216714 8.168217 34 H 5.105145 5.995835 5.839341 4.726855 3.539185 35 H 6.797050 8.065459 8.393856 7.543039 6.170832 36 H 2.929244 4.246303 5.260324 5.271266 4.275216 37 H 1.083874 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867324 3.388191 2.140583 1.082823 41 H 8.263796 9.056479 8.681606 7.414665 6.433216 42 H 11.915796 12.912252 12.744341 11.544304 10.425932 43 H 11.040885 12.199069 12.305163 11.267168 10.007172 44 H 7.076851 8.229076 8.540053 7.772065 6.543564 45 H 5.409928 6.503133 6.798047 6.086358 4.905021 46 H 6.455287 7.444977 7.325285 6.172234 4.940581 47 H 6.782574 7.941439 8.097199 7.135603 5.821559 48 H 7.837334 8.942403 8.944915 7.837975 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626454 5.613650 6.430637 7.190521 7.201472 33 H 3.165385 3.688413 4.093068 4.082713 3.605969 34 H 3.200432 3.617304 4.999648 5.880574 5.636123 35 H 2.762653 4.037381 4.989132 5.046225 4.094190 36 H 7.308982 8.318924 9.601060 10.029739 9.215657 37 H 8.331531 9.142551 10.508420 11.151093 10.504464 38 H 10.046143 10.630350 12.013514 12.839028 12.368979 39 H 8.149277 8.192048 9.477477 10.607210 10.582012 40 H 5.905061 6.139450 7.478407 8.484727 8.322906 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739871 3.987928 4.920294 4.975408 4.040120 45 H 3.460998 4.488559 5.708033 6.129169 5.423414 46 H 3.319642 3.649078 4.727872 5.433608 5.217415 47 H 4.007886 4.724297 5.633913 5.957107 5.405101 48 H 2.671977 3.194768 3.927403 4.236599 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.467012 0.000000 33 H 3.108921 4.161382 0.000000 34 H 4.434601 5.023413 4.980948 0.000000 35 H 2.827889 7.126657 4.780286 3.483901 0.000000 36 H 7.860880 8.795223 8.574487 5.230610 5.211472 37 H 9.129038 8.392749 9.261665 5.632917 6.806450 38 H 11.022810 9.122880 10.880908 7.018033 8.931554 39 H 9.437807 7.382122 9.493377 5.012896 8.081821 40 H 7.130819 6.479265 7.590599 2.756916 5.632939 41 H 3.363413 5.279403 4.251526 3.182732 4.521269 42 H 3.383811 7.968911 4.847062 6.933351 6.052403 43 H 2.132495 7.987268 4.103346 6.554122 4.562689 44 H 2.799973 5.158768 2.678058 3.644737 2.561351 45 H 4.098928 4.602293 3.784094 2.559299 3.028751 46 H 4.242240 7.414987 6.258849 2.653835 3.060114 47 H 4.428866 8.596085 6.840305 3.882035 2.514177 48 H 3.069537 7.888018 5.750269 3.754822 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708607 2.455982 0.000000 39 H 6.282676 4.951696 4.298186 0.000000 40 H 4.744352 4.292295 4.950949 2.470224 0.000000 41 H 8.221512 8.815233 10.099873 7.352067 5.457037 42 H 11.091009 12.233350 13.910192 11.583365 9.503085 43 H 9.723138 11.144924 13.113466 11.541449 9.239398 44 H 6.056310 7.087381 9.032908 8.286957 6.107902 45 H 4.864524 5.513102 7.318953 6.656256 4.598848 46 H 5.799063 6.885495 8.468957 6.399485 4.061795 47 H 5.351757 6.963024 8.869573 7.555274 5.164297 48 H 6.691941 8.110874 9.929635 8.105615 5.719835 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478695 5.974512 4.513822 0.000000 45 H 4.571393 7.186928 6.069468 1.770136 0.000000 46 H 3.490857 6.387333 6.050780 4.763308 4.411522 47 H 4.893561 6.870224 5.983301 4.909189 4.829082 48 H 3.557948 5.131667 4.545013 4.417851 4.744984 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 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 3121.4521579785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000002 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 0.000000734 0.000000294 2 9 0.000000495 0.000001088 0.000000500 3 9 -0.000000146 0.000000316 -0.000000232 4 8 -0.000000048 -0.000000146 -0.000000109 5 7 0.000000677 0.000000452 -0.000000006 6 7 0.000000928 -0.000000495 0.000000838 7 7 0.000000651 0.000000038 0.000000832 8 7 -0.000000549 0.000000261 -0.000000285 9 7 -0.000000595 -0.000001998 -0.000001241 10 6 0.000001005 -0.000001561 -0.000000259 11 6 0.000001005 -0.000000486 0.000000436 12 6 0.000000452 -0.000000388 0.000000322 13 6 -0.000000290 0.000000758 0.000000011 14 6 -0.000000278 0.000000472 0.000000236 15 6 -0.000000518 0.000001070 0.000000105 16 6 0.000000683 0.000000336 0.000000245 17 6 -0.000000273 0.000000181 -0.000000121 18 6 0.000000058 0.000000011 -0.000000154 19 6 -0.000000238 -0.000001901 -0.000000779 20 6 -0.000000224 -0.000000566 -0.000000199 21 6 -0.000000110 -0.000000599 -0.000000568 22 6 0.000000034 -0.000001261 -0.000000629 23 6 -0.000000501 -0.000001245 -0.000000763 24 6 -0.000000502 -0.000001084 -0.000000657 25 6 -0.000000523 -0.000000799 -0.000000558 26 6 0.000000012 0.000000503 0.000000432 27 6 0.000000111 0.000000299 -0.000000162 28 6 -0.000000572 0.000000648 0.000000563 29 6 0.000000063 0.000000961 0.000000169 30 6 0.000000307 0.000001120 0.000000435 31 6 -0.000000148 0.000001116 0.000000747 32 1 0.000001022 -0.000001104 0.000000138 33 1 0.000000940 0.000000239 0.000000724 34 1 -0.000000111 -0.000000270 -0.000000131 35 1 -0.000000087 0.000000958 0.000000341 36 1 -0.000000017 0.000000205 0.000000110 37 1 0.000000010 -0.000000535 -0.000000156 38 1 -0.000000066 -0.000001267 -0.000000489 39 1 -0.000000642 -0.000001299 -0.000000906 40 1 -0.000000529 -0.000000514 -0.000000615 41 1 -0.000000288 0.000000061 -0.000000204 42 1 -0.000000094 0.000001095 0.000000444 43 1 0.000000267 0.000001430 0.000000750 44 1 0.000000603 0.000000520 0.000000467 45 1 0.000000560 0.000000139 0.000000476 46 1 -0.000000773 0.000000515 -0.000000285 47 1 -0.000000796 0.000000993 -0.000000073 48 1 -0.000000631 0.000001000 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000130 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= 6.18D-11 DEPred=-4.22D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00230 0.00242 0.00314 0.00381 0.00824 Eigenvalues --- 0.00931 0.01026 0.01360 0.01462 0.01644 Eigenvalues --- 0.01816 0.01892 0.02028 0.02118 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02222 0.02225 Eigenvalues --- 0.02238 0.02240 0.02255 0.02259 0.02265 Eigenvalues --- 0.02276 0.02296 0.02299 0.02320 0.02334 Eigenvalues --- 0.02474 0.02514 0.02538 0.03196 0.04393 Eigenvalues --- 0.04636 0.04941 0.05159 0.05458 0.05515 Eigenvalues --- 0.05606 0.05973 0.06673 0.06746 0.07036 Eigenvalues --- 0.07462 0.08385 0.08554 0.09564 0.12730 Eigenvalues --- 0.15358 0.15715 0.15761 0.15979 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16045 0.16077 0.16174 0.17100 0.17377 Eigenvalues --- 0.18682 0.19410 0.20722 0.22037 0.22165 Eigenvalues --- 0.22444 0.22994 0.23295 0.23336 0.23678 Eigenvalues --- 0.24054 0.24148 0.24536 0.24854 0.24988 Eigenvalues --- 0.24993 0.25121 0.25685 0.25855 0.26216 Eigenvalues --- 0.27747 0.29212 0.29574 0.30134 0.30356 Eigenvalues --- 0.31478 0.32944 0.34067 0.34563 0.34658 Eigenvalues --- 0.34708 0.34890 0.34971 0.35073 0.35488 Eigenvalues --- 0.35537 0.35566 0.35582 0.35605 0.35633 Eigenvalues --- 0.35791 0.35921 0.36066 0.36252 0.36396 Eigenvalues --- 0.38491 0.40498 0.40763 0.42292 0.42765 Eigenvalues --- 0.43322 0.43777 0.45793 0.46100 0.46791 Eigenvalues --- 0.47011 0.47097 0.47276 0.47414 0.47787 Eigenvalues --- 0.48256 0.48595 0.49567 0.51126 0.52083 Eigenvalues --- 0.52632 0.53111 0.54035 0.55842 0.60055 Eigenvalues --- 0.64855 0.66831 1.30987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.34851796D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43197 0.56803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 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 0.000022 0.000004 NO Predicted change in Energy=-5.743585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926471 6.673667 2 9 0 -1.989273 10.819203 2.821673 3 9 0 2.367763 9.376075 -0.054732 4 8 0 1.084469 8.418421 4.470020 5 7 0 1.125819 11.197528 5.089252 6 7 0 2.143232 10.918538 5.935589 7 7 0 2.702130 12.623066 4.566786 8 7 0 -0.492352 7.381515 6.489983 9 7 0 3.769318 4.254641 11.990062 10 6 0 3.060266 11.796639 5.583625 11 6 0 1.480231 12.213053 4.284095 12 6 0 -0.101841 10.427966 5.115914 13 6 0 -0.055083 9.191364 4.179725 14 6 0 -1.351193 8.339268 4.373893 15 6 0 -1.368951 7.117932 3.443994 16 6 0 -1.478355 7.879586 5.803362 17 6 0 -2.193844 7.228707 8.034181 18 6 0 -0.874535 7.012743 7.765498 19 6 0 2.985397 4.722456 11.278586 20 6 0 0.121018 6.429810 8.682264 21 6 0 -0.114452 6.371363 10.060181 22 6 0 0.818232 5.810037 10.914146 23 6 0 2.013890 5.301815 10.397227 24 6 0 2.264399 5.361822 9.023746 25 6 0 1.322464 5.922325 8.177964 26 6 0 0.069845 9.649358 2.730011 27 6 0 1.179023 9.294919 1.966270 28 6 0 1.283493 9.734331 0.658429 29 6 0 0.320699 10.524801 0.057911 30 6 0 -0.791111 10.885645 0.808374 31 6 0 -0.892903 10.445717 2.114696 32 1 0 4.018800 11.848034 6.080878 33 1 0 0.825203 12.618322 3.526531 34 1 0 0.912721 7.973428 5.322998 35 1 0 -2.207697 8.974780 4.140685 36 1 0 -2.744106 7.002931 8.934797 37 1 0 -1.027527 6.782156 10.475303 38 1 0 0.628905 5.770835 11.980398 39 1 0 3.191658 4.967608 8.624579 40 1 0 1.511215 5.963486 7.112513 41 1 0 1.954038 8.677484 2.399004 42 1 0 0.441073 10.847309 -0.969036 43 1 0 -1.579580 11.502591 0.394514 44 1 0 -0.929768 11.081059 4.841388 45 1 0 -0.240025 10.104705 6.146903 46 1 0 -0.486824 6.499190 3.616908 47 1 0 -2.259934 6.514098 3.627464 48 1 0 -1.377245 7.427876 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917668 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647817 4.234228 4.799721 0.000000 5 N 5.481971 3.871543 5.596489 2.847560 0.000000 6 N 5.977026 5.175320 6.189794 3.085362 1.352498 7 N 7.665605 5.320583 5.658019 4.506133 2.188581 8 N 2.551363 5.245471 7.415647 2.764379 4.375212 9 N 9.342028 12.661524 13.163226 9.005361 10.139672 10 C 7.254499 5.837945 6.174930 4.068937 2.084567 11 C 6.630323 4.014841 5.259428 3.819742 1.343568 12 C 4.117852 2.996500 5.825890 2.421318 1.449167 13 C 4.045181 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994429 5.875230 2.438843 3.849283 15 C 3.697803 3.804141 5.594937 2.960282 5.057060 16 C 1.734572 4.218158 7.165848 2.938744 4.277899 17 C 1.718390 6.332752 9.531524 4.986582 5.953512 18 C 2.540040 6.338232 8.789415 4.083357 5.355010 19 C 8.187417 11.551495 12.267099 7.976858 9.148357 20 C 3.984813 7.620146 9.490176 4.756660 6.053965 21 C 4.699690 8.700244 10.839795 6.072707 7.038485 22 C 6.072296 9.922799 11.637610 6.957105 7.940344 23 C 6.758201 10.190972 11.223559 6.760832 7.982650 24 C 6.291555 9.292063 9.926916 5.609942 7.129661 25 C 4.977349 7.977271 8.988788 4.476157 6.116091 26 C 5.273564 2.370001 3.620760 2.360572 3.012961 27 C 6.427563 3.618460 2.346089 2.654421 3.657291 28 C 7.590275 4.070328 1.346323 4.037259 4.668834 29 C 7.835902 3.614004 2.350049 4.948423 5.139570 30 C 6.923952 2.343795 3.605862 4.797149 4.700831 31 C 5.610587 1.356957 4.059864 3.683406 3.672662 32 H 8.042767 6.912152 6.817787 4.792433 3.126631 33 H 6.810487 3.413932 5.071203 4.312373 2.133336 34 H 4.118820 4.772487 5.744958 0.977286 3.239578 35 H 2.847526 2.278025 6.220723 3.355049 4.117368 36 H 2.453644 7.245964 10.610120 6.049449 6.881801 37 H 4.423400 8.706363 11.363892 6.572771 7.289853 38 H 6.768925 10.780682 12.683286 7.976405 8.785432 39 H 7.115219 9.734317 9.769535 5.797303 7.455074 40 H 4.919296 7.364965 7.984286 3.632022 5.624705 41 H 6.569805 4.507250 2.584573 2.261055 3.778095 42 H 8.867507 4.502982 2.590871 5.991393 6.106914 43 H 7.360173 2.554598 4.506152 5.763594 5.427045 44 H 4.183799 2.295728 6.144320 3.359272 2.073750 45 H 3.538222 3.824596 6.766959 2.722090 2.044118 46 H 4.193705 4.642442 5.468645 2.623015 5.181004 47 H 3.433635 4.388222 6.570012 3.939718 5.961096 48 H 4.592900 3.472088 4.882130 3.366831 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445693 6.432516 0.000000 9 N 9.149225 11.237191 7.628240 0.000000 10 C 1.317532 1.358382 5.738981 9.921035 0.000000 11 C 2.200629 1.319493 5.665755 11.311859 2.087747 12 C 2.439852 3.603090 3.364733 10.017471 3.477202 13 C 3.301329 4.419120 2.967162 9.999932 4.296951 14 C 4.615467 5.900641 2.476436 10.045389 5.733920 15 C 5.743525 6.938362 3.180559 10.374754 6.788688 16 C 4.729546 6.442529 1.300663 8.885581 5.999223 17 C 6.068704 8.067992 2.302818 7.749411 7.380847 18 C 5.264097 7.382413 1.381664 6.857073 6.567259 19 C 8.224858 10.370542 6.488147 1.157403 9.081974 20 C 5.637575 7.871196 2.467400 5.383585 6.858834 21 C 6.541116 8.786030 3.729548 4.825828 7.716995 22 C 7.255235 9.500285 4.874463 3.505105 8.323496 23 C 7.174296 9.384479 5.086547 2.591375 8.151590 24 C 6.358340 8.531223 4.254267 3.505662 7.339939 25 C 5.537512 7.735891 2.876121 4.827045 6.652677 26 C 4.023118 4.375569 4.426801 11.337444 4.657955 27 C 4.395604 4.489889 5.188313 11.514793 4.783611 28 C 5.476305 5.062863 6.534248 12.830131 5.627397 29 C 6.166341 5.513972 7.205058 13.913451 6.297326 30 C 5.907603 5.417290 6.681980 13.776715 6.202099 31 C 4.903152 4.865990 5.356576 12.553429 5.430101 32 H 2.098292 2.150992 6.361419 9.624984 1.081060 33 H 3.229555 2.145928 6.159720 12.257665 3.146792 34 H 3.250091 5.039144 1.920011 8.151029 4.392814 35 H 5.092196 6.131717 3.316641 10.936962 6.147877 36 H 6.943580 8.962529 3.345271 7.701456 8.240190 37 H 6.911756 9.106983 4.065516 5.629614 8.110709 38 H 8.082806 10.305968 5.830623 3.487281 9.118143 39 H 6.613882 8.678212 4.894423 3.488337 7.476653 40 H 5.131971 7.228347 2.532317 5.640006 6.225972 41 H 4.191127 4.563610 4.939683 10.716584 4.592894 42 H 7.111699 6.237870 8.277680 14.915721 7.120307 43 H 6.701042 6.082464 7.437747 14.683332 6.967174 44 H 3.266040 3.955234 4.073797 10.944631 4.121085 45 H 2.527229 4.182725 2.756290 9.189156 3.751245 46 H 5.641286 6.969473 3.005510 9.657249 6.671791 47 H 6.641867 7.926153 3.474302 10.554149 7.748312 48 H 6.090553 6.952414 4.187078 11.338833 6.994815 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390971 1.551715 0.000000 14 C 4.799087 2.544433 1.563224 0.000000 15 C 5.897785 3.918828 2.562552 1.535152 0.000000 16 C 5.462631 2.976847 2.526393 1.506937 2.481674 17 C 7.239176 4.809159 4.825261 3.916773 4.665033 18 C 6.686427 4.391025 4.275003 3.672854 4.350966 19 C 10.358449 8.947760 8.922414 8.919760 9.277903 20 C 7.391701 5.362254 5.284889 4.937155 5.489353 21 C 8.368484 6.395465 6.521939 6.142968 6.775328 22 C 9.240910 7.469357 7.586071 7.340186 7.892879 23 C 9.242315 7.658068 7.620143 7.538598 7.942881 24 C 8.367710 6.821734 6.596205 6.599911 6.886130 25 C 7.400024 5.630772 5.345106 5.240325 5.575272 26 C 3.313140 2.515600 1.525463 2.537328 2.998003 27 C 3.738790 3.583946 2.536361 3.621038 3.662665 28 C 4.396388 4.719053 3.806065 4.763659 4.651922 29 C 4.696312 5.076546 4.348405 5.118543 5.091879 30 C 4.359087 4.386281 3.844259 4.417086 4.634226 31 C 3.668996 3.103773 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221954 6.637926 7.639037 33 H 1.080374 2.860631 3.598001 4.874939 5.922450 34 H 4.401795 2.664015 1.930566 2.481924 3.077102 35 H 4.909968 2.738148 2.163835 1.091724 2.153313 36 H 8.162072 5.770295 5.884793 4.952560 5.661555 37 H 8.608980 6.547662 6.810597 6.305280 7.047597 38 H 10.072735 8.327304 8.545078 8.269012 8.869966 39 H 8.617729 7.278281 6.938168 7.076293 7.229212 40 H 6.859882 5.149751 4.633976 4.619281 4.804803 41 H 4.034638 3.830460 2.733424 3.865117 3.816603 42 H 5.526346 6.123498 5.431213 6.168418 6.054690 43 H 4.999605 5.062624 4.689743 5.088637 5.344991 44 H 2.720309 1.089660 2.184907 2.813106 4.225159 45 H 3.297645 1.089280 2.176737 2.737705 4.183420 46 H 6.079694 4.222620 2.784056 2.169344 1.091279 47 H 6.848218 4.710756 3.511996 2.171224 1.091846 48 H 5.883996 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027142 2.500934 3.716512 1.399113 22 C 5.973061 4.402207 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452128 2.418944 25 C 4.161032 3.753896 2.487156 3.717377 1.398332 26 C 3.869691 6.254443 5.761920 10.288486 6.767380 27 C 4.877306 7.243273 6.561743 10.530415 7.377859 28 C 6.126845 8.530635 7.910408 11.866048 8.755178 29 C 6.576015 8.989329 8.553949 12.910127 9.549256 30 C 5.870145 8.219071 7.962907 12.722902 9.093106 31 C 4.531450 6.861625 6.611899 11.479277 7.764566 32 H 6.785596 7.984392 7.082564 8.880200 7.163593 33 H 5.739858 7.647320 7.230523 11.274107 8.085490 34 H 2.440656 4.189972 3.175374 7.094634 3.780769 35 H 2.120351 4.267115 4.331995 9.797965 5.703133 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820231 2.742040 2.723898 4.581614 2.158308 38 H 6.858800 5.066156 4.644142 2.672956 3.401453 39 H 6.184489 5.870671 4.631903 2.673274 3.401499 40 H 3.784553 4.022154 2.686845 4.590156 2.148075 41 H 4.899757 7.145564 6.290583 9.775117 6.920358 42 H 7.639174 10.054600 9.629476 13.928089 10.619055 43 H 6.510918 8.775415 8.659517 13.611476 9.864682 44 H 3.387591 5.160662 5.010456 9.858898 6.122957 45 H 2.569560 3.956083 3.547208 8.105931 4.479203 46 H 2.769334 4.791494 4.198196 8.597349 5.102168 47 H 2.685136 4.464771 4.392186 9.447917 5.588116 48 H 3.436934 5.698767 5.407204 10.257745 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031850 9.070862 9.025888 7.925284 6.718632 27 C 8.702394 9.609322 9.366052 8.152010 7.069661 28 C 10.082498 10.990737 10.724965 9.489971 8.430677 29 C 10.839088 11.846282 11.706748 10.527133 9.387309 30 C 10.316615 11.422714 11.445230 10.360554 9.133049 31 C 8.963096 10.091969 10.173962 9.140542 7.882394 32 H 7.931743 8.370276 8.093425 7.335485 6.839738 33 H 9.088236 10.046375 10.106964 9.216694 8.168199 34 H 5.105154 5.995842 5.839340 4.726844 3.539172 35 H 6.797050 8.065459 8.393855 7.543036 6.170830 36 H 2.929240 4.246300 5.260325 5.271269 4.275219 37 H 1.083874 2.131765 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263805 9.056487 8.681607 7.414657 6.433207 42 H 11.915802 12.912257 12.744340 11.544296 10.425925 43 H 11.040889 12.199071 12.305159 11.267159 10.007163 44 H 7.076849 8.229069 8.540032 7.772033 6.543533 45 H 5.409931 6.503129 6.798025 6.086321 4.904985 46 H 6.455290 7.444984 7.325299 6.172255 4.940600 47 H 6.782574 7.941444 8.097215 7.135627 5.821582 48 H 7.837336 8.942408 8.944926 7.837989 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626432 5.613620 6.430599 7.190482 7.201440 33 H 3.165400 3.688443 4.093097 4.082730 3.605970 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762654 4.037381 4.989132 5.046226 4.094193 36 H 7.308986 8.318926 9.601061 10.029742 9.215661 37 H 8.331544 9.142565 10.508433 11.151106 10.504476 38 H 10.046151 10.630360 12.013525 12.839038 12.368987 39 H 8.149260 8.192033 9.477462 10.607196 10.581997 40 H 5.905042 6.139431 7.478391 8.484712 8.322891 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987932 4.920300 4.975414 4.040125 45 H 3.460999 4.488557 5.708033 6.129170 5.423417 46 H 3.319643 3.649076 4.727871 5.433609 5.217417 47 H 4.007886 4.724295 5.633911 5.957107 5.405102 48 H 2.671976 3.194765 3.927400 4.236599 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466987 0.000000 33 H 3.108920 4.161381 0.000000 34 H 4.434602 5.023413 4.980963 0.000000 35 H 2.827891 7.126655 4.780279 3.483903 0.000000 36 H 7.860884 8.795270 8.574493 5.230615 5.211472 37 H 9.129050 8.392825 9.261689 5.632933 6.806452 38 H 11.022817 9.122942 10.880923 7.018044 8.931555 39 H 9.437791 7.382062 9.493347 5.012878 8.081817 40 H 7.130803 6.479209 7.590568 2.756887 5.632935 41 H 3.363414 5.279377 4.251563 3.182731 4.521269 42 H 3.383811 7.968869 4.847079 6.933350 6.052405 43 H 2.132495 7.987236 4.103337 6.554122 4.562692 44 H 2.799976 5.158771 2.678050 3.644734 2.561347 45 H 4.098931 4.602298 3.784089 2.559293 3.028758 46 H 4.242242 7.414980 6.258863 2.653837 3.060114 47 H 4.428868 8.596082 6.840308 3.882038 2.514177 48 H 3.069538 7.888003 5.750276 3.754823 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708603 2.455982 0.000000 39 H 6.282680 4.951696 4.298186 0.000000 40 H 4.744357 4.292294 4.950949 2.470224 0.000000 41 H 8.221513 8.815248 10.099886 7.352052 5.457017 42 H 11.091011 12.233363 13.910202 11.583352 9.503071 43 H 9.723143 11.144935 13.113472 11.541434 9.239383 44 H 6.056315 7.087392 9.032907 8.286916 6.107860 45 H 4.864543 5.513124 7.318957 6.656207 4.598797 46 H 5.799054 6.885493 8.468962 6.399511 4.061821 47 H 5.351744 6.963015 8.869573 7.555305 5.164330 48 H 6.691934 8.110872 9.929638 8.105633 5.719852 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478699 5.974519 4.513827 0.000000 45 H 4.571391 7.186929 6.069471 1.770137 0.000000 46 H 3.490854 6.387333 6.050782 4.763305 4.411522 47 H 4.893558 6.870224 5.983303 4.909184 4.829086 48 H 3.557944 5.131666 4.545015 4.417849 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523714977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000003 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2956 904. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000078 0.000000709 0.000000237 2 9 0.000000381 0.000001109 0.000000648 3 9 -0.000000334 0.000000387 -0.000000101 4 8 -0.000000123 -0.000000091 -0.000000103 5 7 0.000000627 -0.000000195 0.000000379 6 7 0.000000803 -0.000000587 0.000000220 7 7 0.000001130 -0.000000514 0.000000545 8 7 -0.000000264 0.000000123 -0.000000069 9 7 -0.000000473 -0.000002098 -0.000001120 10 6 0.000000922 -0.000000772 0.000000201 11 6 0.000000881 -0.000000064 0.000000573 12 6 0.000000438 0.000000087 0.000000377 13 6 0.000000065 0.000000425 0.000000183 14 6 -0.000000169 0.000000626 0.000000175 15 6 -0.000000612 0.000000843 -0.000000051 16 6 -0.000000041 0.000000421 0.000000095 17 6 -0.000000061 0.000000214 0.000000024 18 6 -0.000000173 -0.000000071 -0.000000142 19 6 -0.000000456 -0.000001745 -0.000000990 20 6 -0.000000236 -0.000000513 -0.000000346 21 6 -0.000000085 -0.000000675 -0.000000340 22 6 -0.000000100 -0.000001141 -0.000000540 23 6 -0.000000403 -0.000001308 -0.000000741 24 6 -0.000000506 -0.000001131 -0.000000761 25 6 -0.000000409 -0.000000791 -0.000000545 26 6 0.000000005 0.000000564 0.000000241 27 6 -0.000000127 0.000000359 0.000000021 28 6 -0.000000243 0.000000582 0.000000173 29 6 -0.000000023 0.000000970 0.000000317 30 6 0.000000179 0.000001132 0.000000527 31 6 0.000000125 0.000000940 0.000000497 32 1 0.000000981 -0.000001133 0.000000164 33 1 0.000000905 0.000000220 0.000000640 34 1 -0.000000162 -0.000000124 -0.000000152 35 1 -0.000000036 0.000000956 0.000000355 36 1 -0.000000035 0.000000229 0.000000086 37 1 0.000000036 -0.000000496 -0.000000155 38 1 -0.000000060 -0.000001232 -0.000000525 39 1 -0.000000645 -0.000001346 -0.000000932 40 1 -0.000000528 -0.000000606 -0.000000583 41 1 -0.000000299 0.000000090 -0.000000162 42 1 -0.000000060 0.000001101 0.000000404 43 1 0.000000274 0.000001428 0.000000735 44 1 0.000000651 0.000000461 0.000000560 45 1 0.000000513 0.000000060 0.000000338 46 1 -0.000000773 0.000000554 -0.000000272 47 1 -0.000000766 0.000001034 -0.000000074 48 1 -0.000000638 0.000001008 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 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 0.000000122 RMS 0.000000030 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 DE= -7.55D-11 DEPred=-5.74D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00231 0.00286 0.00329 0.00377 0.00804 Eigenvalues --- 0.00913 0.01005 0.01389 0.01446 0.01640 Eigenvalues --- 0.01816 0.01893 0.02038 0.02118 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02223 0.02224 Eigenvalues --- 0.02238 0.02239 0.02250 0.02260 0.02265 Eigenvalues --- 0.02276 0.02297 0.02299 0.02328 0.02337 Eigenvalues --- 0.02481 0.02509 0.02539 0.03208 0.04392 Eigenvalues --- 0.04630 0.04937 0.05155 0.05438 0.05516 Eigenvalues --- 0.05605 0.05983 0.06503 0.06744 0.06963 Eigenvalues --- 0.07424 0.08376 0.08561 0.09554 0.12735 Eigenvalues --- 0.15108 0.15737 0.15771 0.15979 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16043 0.16086 0.16177 0.17058 0.17263 Eigenvalues --- 0.18710 0.19399 0.20898 0.22037 0.22245 Eigenvalues --- 0.22410 0.23003 0.23308 0.23336 0.23710 Eigenvalues --- 0.24035 0.24168 0.24542 0.24829 0.24984 Eigenvalues --- 0.24995 0.25113 0.25710 0.25866 0.26233 Eigenvalues --- 0.27688 0.29136 0.29572 0.30178 0.30344 Eigenvalues --- 0.31462 0.32957 0.34015 0.34560 0.34654 Eigenvalues --- 0.34708 0.34907 0.34956 0.35063 0.35492 Eigenvalues --- 0.35535 0.35569 0.35584 0.35604 0.35641 Eigenvalues --- 0.35790 0.35928 0.36062 0.36251 0.36387 Eigenvalues --- 0.38584 0.40508 0.40798 0.42307 0.42767 Eigenvalues --- 0.43293 0.43708 0.45801 0.46101 0.46811 Eigenvalues --- 0.46997 0.47149 0.47275 0.47446 0.47823 Eigenvalues --- 0.48234 0.48602 0.49596 0.51210 0.52074 Eigenvalues --- 0.52632 0.53126 0.54034 0.55865 0.60046 Eigenvalues --- 0.64759 0.66821 1.31042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.07807699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30589749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -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 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.719242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926442 6.673656 2 9 0 -1.989264 10.819218 2.821686 3 9 0 2.367751 9.376067 -0.054740 4 8 0 1.084466 8.418406 4.470012 5 7 0 1.125832 11.197516 5.089251 6 7 0 2.143258 10.918511 5.935568 7 7 0 2.702137 12.623061 4.566784 8 7 0 -0.492354 7.381518 6.489984 9 7 0 3.769323 4.254680 11.990079 10 6 0 3.060287 11.796617 5.583603 11 6 0 1.480233 12.213054 4.284105 12 6 0 -0.101829 10.427957 5.115919 13 6 0 -0.055082 9.191359 4.179725 14 6 0 -1.351196 8.339270 4.373893 15 6 0 -1.368965 7.117939 3.443988 16 6 0 -1.478358 7.879581 5.803360 17 6 0 -2.193853 7.228680 8.034170 18 6 0 -0.874540 7.012733 7.765494 19 6 0 2.985400 4.722486 11.278599 20 6 0 0.121014 6.429809 8.682264 21 6 0 -0.114468 6.371344 10.060179 22 6 0 0.818218 5.810028 10.914148 23 6 0 2.013891 5.301834 10.397236 24 6 0 2.264412 5.361858 9.023758 25 6 0 1.322475 5.922352 8.177971 26 6 0 0.069845 9.649358 2.730012 27 6 0 1.179018 9.294913 1.966265 28 6 0 1.283486 9.734329 0.658426 29 6 0 0.320696 10.524809 0.057914 30 6 0 -0.791109 10.885658 0.808383 31 6 0 -0.892900 10.445726 2.114704 32 1 0 4.018830 11.848002 6.080842 33 1 0 0.825194 12.618337 3.526558 34 1 0 0.912721 7.973418 5.322993 35 1 0 -2.207697 8.974789 4.140691 36 1 0 -2.744118 7.002893 8.934782 37 1 0 -1.027555 6.782117 10.475296 38 1 0 0.628881 5.770813 11.980397 39 1 0 3.191683 4.967666 8.624596 40 1 0 1.511237 5.963526 7.112523 41 1 0 1.954029 8.677471 2.398995 42 1 0 0.441069 10.847319 -0.969032 43 1 0 -1.579575 11.502612 0.394528 44 1 0 -0.929756 11.081053 4.841401 45 1 0 -0.240007 10.104692 6.146908 46 1 0 -0.486841 6.499190 3.616896 47 1 0 -2.259951 6.514108 3.627458 48 1 0 -1.377261 7.427888 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647823 4.234228 4.799720 0.000000 5 N 5.481994 3.871536 5.596489 2.847564 0.000000 6 N 5.977059 5.175312 6.189776 3.085356 1.352498 7 N 7.665629 5.320570 5.658027 4.506145 2.188581 8 N 2.551363 5.245468 7.415648 2.764378 4.375206 9 N 9.342028 12.661514 13.163233 9.005359 10.139648 10 C 7.254530 5.837933 6.174916 4.068939 2.084567 11 C 6.630342 4.014830 5.259445 3.819757 1.343568 12 C 4.117872 2.996499 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875228 2.438843 3.849283 15 C 3.697789 3.804142 5.594934 2.960281 5.057061 16 C 1.734572 4.218160 7.165847 2.938744 4.277903 17 C 1.718390 6.332757 9.531525 4.986587 5.953530 18 C 2.540040 6.338231 8.789418 4.083360 5.355014 19 C 8.187417 11.551485 12.267106 7.976856 9.148335 20 C 3.984813 7.620142 9.490180 4.756662 6.053960 21 C 4.699689 8.700243 10.839804 6.072715 7.038494 22 C 6.072295 9.922796 11.637620 6.957112 7.940345 23 C 6.758201 10.190964 11.223565 6.760832 7.982633 24 C 6.291556 9.292052 9.926917 5.609934 7.129629 25 C 4.977351 7.977262 8.988787 4.476148 6.116063 26 C 5.273570 2.370001 3.620760 2.360571 3.012958 27 C 6.427566 3.618460 2.346089 2.654421 3.657290 28 C 7.590276 4.070328 1.346324 4.037258 4.668832 29 C 7.835904 3.614004 2.350049 4.948423 5.139566 30 C 6.923956 2.343795 3.605862 4.797149 4.700825 31 C 5.610594 1.356957 4.059864 3.683406 3.672656 32 H 8.042801 6.912141 6.817763 4.792431 3.126630 33 H 6.810499 3.413920 5.071241 4.312394 2.133337 34 H 4.118827 4.772487 5.744959 0.977286 3.239577 35 H 2.847527 2.278027 6.220723 3.355049 4.117367 36 H 2.453644 7.245971 10.610121 6.049455 6.881823 37 H 4.423398 8.706366 11.363905 6.572785 7.289877 38 H 6.768924 10.780681 12.683299 7.976415 8.785441 39 H 7.115220 9.734302 9.769532 5.797288 7.455028 40 H 4.919299 7.364953 7.984279 3.632002 5.624662 41 H 6.569806 4.507250 2.584573 2.261054 3.778098 42 H 8.867508 4.502982 2.590871 5.991392 6.106909 43 H 7.360178 2.554598 4.506152 5.763593 5.427038 44 H 4.183816 2.295727 6.144324 3.359272 2.073749 45 H 3.538250 3.824598 6.766959 2.722089 2.044118 46 H 4.193691 4.642442 5.468640 2.623014 5.181005 47 H 3.433613 4.388223 6.570008 3.939717 5.961097 48 H 4.592888 3.472089 4.882127 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445689 6.432515 0.000000 9 N 9.149200 11.237171 7.628240 0.000000 10 C 1.317533 1.358382 5.738980 9.921013 0.000000 11 C 2.200629 1.319494 5.665752 11.311838 2.087747 12 C 2.439853 3.603090 3.364723 10.017447 3.477202 13 C 3.301324 4.419123 2.967158 9.999925 4.296949 14 C 4.615466 5.900643 2.476438 10.045392 5.733920 15 C 5.743521 6.938366 3.180568 10.374774 6.788686 16 C 4.729554 6.442536 1.300663 8.885582 5.999231 17 C 6.068733 8.068013 2.302818 7.749411 7.380876 18 C 5.264109 7.382422 1.381664 6.857073 6.567272 19 C 8.224836 10.370525 6.488147 1.157403 9.081956 20 C 5.637576 7.871197 2.467400 5.383585 6.858838 21 C 6.541137 8.786047 3.729549 4.825828 7.717019 22 C 7.255246 9.500295 4.874464 3.505105 8.323511 23 C 7.174280 9.384467 5.086547 2.591375 8.151578 24 C 6.358301 8.531195 4.254267 3.505662 7.339905 25 C 5.537479 7.735868 2.876121 4.827045 6.652649 26 C 4.023106 4.375569 4.426800 11.337440 4.657945 27 C 4.395588 4.489895 5.188313 11.514794 4.783600 28 C 5.476287 5.062865 6.534249 12.830134 5.627382 29 C 6.166324 5.513967 7.205058 13.913451 6.297309 30 C 5.907589 5.417279 6.681979 13.776710 6.202082 31 C 4.903140 4.865981 5.356574 12.553423 5.430088 32 H 2.098292 2.150992 6.361419 9.624962 1.081060 33 H 3.229555 2.145928 6.159716 12.257645 3.146792 34 H 3.250083 5.039151 1.920012 8.151026 4.392813 35 H 5.092195 6.131714 3.316639 10.936960 6.147876 36 H 6.943616 8.962555 3.345271 7.701456 8.240226 37 H 6.911797 9.107016 4.065517 5.629613 8.110754 38 H 8.082828 10.305987 5.830624 3.487281 9.118171 39 H 6.613821 8.678166 4.894423 3.488337 7.476595 40 H 5.131915 7.228308 2.532317 5.640006 6.225922 41 H 4.191112 4.563623 4.939684 10.716589 4.592887 42 H 7.111682 6.237864 8.277680 14.915722 7.120288 43 H 6.701028 6.082449 7.437745 14.683326 6.967156 44 H 3.266043 3.955231 4.073784 10.944603 4.121085 45 H 2.527236 4.182725 2.756276 9.189126 3.751249 46 H 5.641282 6.969481 3.005523 9.657275 6.671791 47 H 6.641866 7.926156 3.474313 10.554174 7.748312 48 H 6.090546 6.952415 4.187087 11.338853 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390977 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897790 3.918828 2.562551 1.535152 0.000000 16 C 5.462635 2.976849 2.526394 1.506938 2.481674 17 C 7.239190 4.809171 4.825267 3.916773 4.665027 18 C 6.686431 4.391023 4.275004 3.672855 4.350970 19 C 10.358430 8.947737 8.922408 8.919763 9.277921 20 C 7.391698 5.362244 5.284887 4.937156 5.489363 21 C 8.368492 6.395465 6.521943 6.142970 6.775334 22 C 9.240912 7.469351 7.586073 7.340188 7.892889 23 C 9.242301 7.658049 7.620138 7.538601 7.942897 24 C 8.367683 6.821705 6.596194 6.599913 6.886151 25 C 7.400001 5.630745 5.345095 5.240327 5.575292 26 C 3.313146 2.515600 1.525463 2.537328 2.998003 27 C 3.738805 3.583947 2.536361 3.621037 3.662663 28 C 4.396401 4.719054 3.806065 4.763658 4.651919 29 C 4.696317 5.076547 4.348405 5.118543 5.091877 30 C 4.359084 4.386281 3.844260 4.417086 4.634225 31 C 3.668993 3.103773 2.557282 3.122680 3.614942 32 H 3.131453 4.464015 5.221949 6.637926 7.639034 33 H 1.080374 2.860630 3.598012 4.874942 5.922460 34 H 4.401803 2.664010 1.930566 2.481927 3.077109 35 H 4.909965 2.738148 2.163834 1.091724 2.153313 36 H 8.162090 5.770310 5.884800 4.952559 5.661546 37 H 8.609002 6.547674 6.810606 6.305282 7.047597 38 H 10.072744 8.327304 8.545082 8.269014 8.869973 39 H 8.617689 7.278243 6.938151 7.076295 7.229238 40 H 6.859847 5.149714 4.633957 4.619283 4.804829 41 H 4.034659 3.830461 2.733424 3.865116 3.816600 42 H 5.526350 6.123499 5.431213 6.168418 6.054688 43 H 4.999597 5.062623 4.689743 5.088638 5.344990 44 H 2.720303 1.089660 2.184906 2.813103 4.225157 45 H 3.297643 1.089280 2.176737 2.737707 4.183422 46 H 6.079703 4.222620 2.784056 2.169343 1.091279 47 H 6.848221 4.710756 3.511996 2.171224 1.091846 48 H 5.884001 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487156 3.717377 1.398332 26 C 3.869692 6.254447 5.761921 10.288483 6.767379 27 C 4.877306 7.243276 6.561745 10.530416 7.377861 28 C 6.126845 8.530637 7.910410 11.866051 8.755180 29 C 6.576016 8.989332 8.553950 12.910127 9.549258 30 C 5.870146 8.219074 7.962908 12.722898 9.093105 31 C 4.531451 6.861629 6.611899 11.479271 7.764565 32 H 6.785606 7.984426 7.082581 8.880182 7.163601 33 H 5.739860 7.647327 7.230523 11.274089 8.085484 34 H 2.440659 4.189978 3.175378 7.094632 3.780771 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820231 2.742037 2.723898 4.581614 2.158308 38 H 6.858801 5.066154 4.644141 2.672956 3.401453 39 H 6.184489 5.870672 4.631904 2.673274 3.401499 40 H 3.784554 4.022156 2.686846 4.590156 2.148075 41 H 4.899757 7.145567 6.290586 9.775122 6.920362 42 H 7.639174 10.054602 9.629477 13.928090 10.619057 43 H 6.510919 8.775418 8.659517 13.611470 9.864680 44 H 3.387589 5.160669 5.010449 9.858872 6.122943 45 H 2.569564 3.956099 3.547205 8.105902 4.479189 46 H 2.769334 4.791488 4.198203 8.597374 5.102182 47 H 2.685135 4.464761 4.392190 9.447940 5.588127 48 H 3.436934 5.698761 5.407208 10.257764 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070865 9.025886 7.925277 6.718625 27 C 8.702402 9.609329 9.366054 8.152006 7.069656 28 C 10.082505 10.990744 10.724968 9.489968 8.430674 29 C 10.839093 11.846286 11.706749 10.527129 9.387306 30 C 10.316617 11.422715 11.445227 10.360548 9.133043 31 C 8.963098 10.091969 10.173957 9.140534 7.882387 32 H 7.931775 8.370298 8.093415 7.335448 6.839709 33 H 9.088239 10.046372 10.106950 9.216671 8.168179 34 H 5.105162 5.995848 5.839339 4.726835 3.539163 35 H 6.797049 8.065457 8.393853 7.543035 6.170828 36 H 2.929238 4.246299 5.260326 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263815 9.056496 8.681611 7.414655 6.433204 42 H 11.915808 12.912262 12.744342 11.544294 10.425923 43 H 11.040890 12.199071 12.305154 11.267151 10.007157 44 H 7.076843 8.229057 8.540009 7.772002 6.543505 45 H 5.409930 6.503119 6.798000 6.086284 4.904951 46 H 6.455300 7.444999 7.325322 6.172283 4.940625 47 H 6.782579 7.941454 8.097236 7.135656 5.821608 48 H 7.837343 8.942418 8.944942 7.838010 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626418 5.613603 6.430577 7.190459 7.201419 33 H 3.165418 3.688475 4.093130 4.082752 3.605979 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308990 8.318929 9.601063 10.029744 9.215665 37 H 8.331553 9.142577 10.508445 11.151115 10.504483 38 H 10.046157 10.630370 12.013535 12.839045 12.368990 39 H 8.149248 8.192024 9.477456 10.607189 10.581987 40 H 5.905029 6.139420 7.478382 8.484704 8.322881 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987935 4.920303 4.975418 4.040128 45 H 3.460999 4.488557 5.708033 6.129171 5.423418 46 H 3.319642 3.649073 4.727867 5.433606 5.217416 47 H 4.007886 4.724292 5.633908 5.957105 5.405102 48 H 2.671975 3.194763 3.927398 4.236597 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466971 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023410 4.980975 0.000000 35 H 2.827892 7.126653 4.780275 3.483904 0.000000 36 H 7.860889 8.795313 8.574502 5.230622 5.211471 37 H 9.129056 8.392879 9.261701 5.632946 6.806450 38 H 11.022819 9.122979 10.880925 7.018053 8.931553 39 H 9.437778 7.381997 9.493315 5.012863 8.081816 40 H 7.130791 6.479155 7.590540 2.756865 5.632935 41 H 3.363414 5.279363 4.251599 3.182732 4.521268 42 H 3.383811 7.968844 4.847101 6.933351 6.052405 43 H 2.132495 7.987215 4.103336 6.554122 4.562693 44 H 2.799978 5.158772 2.678040 3.644729 2.561344 45 H 4.098932 4.602303 3.784085 2.559286 3.028761 46 H 4.242242 7.414978 6.258878 2.653845 3.060114 47 H 4.428868 8.596080 6.840314 3.882044 2.514177 48 H 3.069538 7.887995 5.750287 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708600 2.455982 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744361 4.292295 4.950949 2.470223 0.000000 41 H 8.221515 8.815262 10.099899 7.352044 5.457006 42 H 11.091013 12.233371 13.910209 11.583346 9.503064 43 H 9.723147 11.144940 13.113473 11.541423 9.239375 44 H 6.056325 7.087397 9.032900 8.286877 6.107825 45 H 4.864563 5.513137 7.318953 6.656161 4.598753 46 H 5.799046 6.885497 8.468974 6.399544 4.061854 47 H 5.351730 6.963010 8.869579 7.555341 5.164365 48 H 6.691926 8.110873 9.929646 8.105659 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478702 5.974523 4.513829 0.000000 45 H 4.571390 7.186930 6.069473 1.770136 0.000000 46 H 3.490850 6.387330 6.050781 4.763303 4.411523 47 H 4.893555 6.870222 5.983303 4.909181 4.829088 48 H 3.557942 5.131664 4.545015 4.417847 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523259005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000012 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1333 708. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000109 0.000000730 0.000000233 2 9 0.000000401 0.000001075 0.000000635 3 9 -0.000000374 0.000000423 -0.000000064 4 8 -0.000000099 -0.000000072 -0.000000087 5 7 0.000000774 0.000000139 0.000000202 6 7 0.000000811 -0.000000590 0.000000341 7 7 0.000000839 -0.000000550 0.000000309 8 7 -0.000000192 0.000000059 -0.000000202 9 7 -0.000000404 -0.000002167 -0.000001067 10 6 0.000000905 -0.000000865 0.000000468 11 6 0.000000984 -0.000000108 0.000000468 12 6 0.000000398 -0.000000007 0.000000412 13 6 0.000000031 0.000000436 0.000000139 14 6 -0.000000204 0.000000556 0.000000244 15 6 -0.000000575 0.000000874 -0.000000033 16 6 -0.000000244 0.000000460 0.000000046 17 6 -0.000000281 0.000000325 0.000000110 18 6 -0.000000130 -0.000000059 -0.000000270 19 6 -0.000000773 -0.000001540 -0.000001265 20 6 -0.000000207 -0.000000527 -0.000000206 21 6 -0.000000109 -0.000000655 -0.000000243 22 6 0.000000126 -0.000001184 -0.000000640 23 6 -0.000000290 -0.000001392 -0.000000645 24 6 -0.000000539 -0.000001207 -0.000000520 25 6 -0.000000277 -0.000000853 -0.000000588 26 6 0.000000001 0.000000548 0.000000252 27 6 -0.000000113 0.000000389 -0.000000019 28 6 -0.000000189 0.000000553 0.000000162 29 6 -0.000000035 0.000000967 0.000000335 30 6 0.000000187 0.000001110 0.000000484 31 6 0.000000073 0.000000950 0.000000574 32 1 0.000001015 -0.000001100 0.000000199 33 1 0.000000980 0.000000157 0.000000702 34 1 -0.000000178 -0.000000123 -0.000000135 35 1 -0.000000019 0.000000949 0.000000340 36 1 -0.000000020 0.000000233 0.000000095 37 1 0.000000049 -0.000000465 -0.000000168 38 1 -0.000000076 -0.000001200 -0.000000536 39 1 -0.000000693 -0.000001363 -0.000000959 40 1 -0.000000562 -0.000000626 -0.000000623 41 1 -0.000000285 0.000000110 -0.000000148 42 1 -0.000000063 0.000001102 0.000000407 43 1 0.000000267 0.000001419 0.000000724 44 1 0.000000647 0.000000488 0.000000555 45 1 0.000000523 0.000000023 0.000000356 46 1 -0.000000788 0.000000545 -0.000000284 47 1 -0.000000764 0.000001033 -0.000000078 48 1 -0.000000639 0.000001000 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002167 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 0.000000404 RMS 0.000000076 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= 8.28D-11 DEPred=-8.72D-12 R=-9.49D+00 Trust test=-9.49D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00298 0.00370 0.00424 0.00774 Eigenvalues --- 0.00909 0.00997 0.01401 0.01426 0.01635 Eigenvalues --- 0.01816 0.01898 0.02036 0.02117 0.02124 Eigenvalues --- 0.02176 0.02185 0.02213 0.02221 0.02224 Eigenvalues --- 0.02236 0.02239 0.02249 0.02260 0.02265 Eigenvalues --- 0.02277 0.02297 0.02300 0.02325 0.02340 Eigenvalues --- 0.02493 0.02508 0.02541 0.03209 0.04394 Eigenvalues --- 0.04628 0.04924 0.05142 0.05414 0.05518 Eigenvalues --- 0.05605 0.05988 0.06398 0.06740 0.06966 Eigenvalues --- 0.07403 0.08353 0.08557 0.09544 0.12743 Eigenvalues --- 0.14965 0.15742 0.15775 0.15981 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16015 Eigenvalues --- 0.16042 0.16071 0.16185 0.17032 0.17266 Eigenvalues --- 0.18696 0.19392 0.20940 0.22037 0.22242 Eigenvalues --- 0.22639 0.23009 0.23281 0.23338 0.23689 Eigenvalues --- 0.24071 0.24172 0.24546 0.24832 0.24984 Eigenvalues --- 0.24995 0.25106 0.25702 0.25864 0.26248 Eigenvalues --- 0.27636 0.29091 0.29562 0.30172 0.30397 Eigenvalues --- 0.31431 0.32966 0.33982 0.34549 0.34653 Eigenvalues --- 0.34707 0.34913 0.34953 0.35064 0.35494 Eigenvalues --- 0.35535 0.35571 0.35586 0.35606 0.35655 Eigenvalues --- 0.35791 0.35923 0.36062 0.36246 0.36392 Eigenvalues --- 0.38603 0.40578 0.40605 0.42397 0.42765 Eigenvalues --- 0.43276 0.43679 0.45861 0.46108 0.46826 Eigenvalues --- 0.46974 0.47125 0.47271 0.47458 0.47736 Eigenvalues --- 0.48240 0.48604 0.49553 0.51320 0.52072 Eigenvalues --- 0.52626 0.53158 0.54030 0.55864 0.60065 Eigenvalues --- 0.64784 0.66806 1.31067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.13184310D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28120096D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 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-3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 0.92700 0.00000 0.00000 -0.00001 -0.00001 0.92699 D31 3.04209 0.00000 0.00000 -0.00001 -0.00001 3.04209 D32 -1.12251 -0.00000 0.00000 -0.00001 -0.00001 -1.12252 D33 3.05277 -0.00000 0.00000 -0.00001 -0.00001 3.05276 D34 -1.11532 0.00000 0.00000 -0.00001 -0.00001 -1.11533 D35 1.00326 -0.00000 0.00000 -0.00001 -0.00001 1.00325 D36 -1.14013 -0.00000 0.00000 -0.00001 -0.00001 -1.14013 D37 0.97497 -0.00000 0.00000 -0.00001 -0.00001 0.97496 D38 3.09355 -0.00000 0.00000 -0.00001 -0.00001 3.09355 D39 -1.05511 -0.00000 0.00000 -0.00000 -0.00000 -1.05511 D40 1.07477 -0.00000 0.00000 -0.00000 -0.00000 1.07477 D41 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D42 3.11860 -0.00000 0.00000 -0.00000 -0.00000 3.11860 D43 -1.03470 -0.00000 0.00000 0.00000 0.00000 -1.03470 D44 1.03073 -0.00000 0.00000 -0.00000 -0.00000 1.03073 D45 1.00840 0.00000 0.00000 0.00000 0.00000 1.00840 D46 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D47 -1.07947 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0.00000 0.00000 0.00000 0.00000 0.00710 D84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 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 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D92 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D95 -0.00354 0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 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 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12673 D102 0.01493 -0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000200 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.168513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926482 6.673671 2 9 0 -1.989278 10.819194 2.821667 3 9 0 2.367769 9.376081 -0.054728 4 8 0 1.084471 8.418429 4.470024 5 7 0 1.125813 11.197535 5.089253 6 7 0 2.143219 10.918553 5.935600 7 7 0 2.702124 12.623073 4.566790 8 7 0 -0.492350 7.381514 6.489983 9 7 0 3.769313 4.254620 11.990055 10 6 0 3.060253 11.796656 5.583639 11 6 0 1.480229 12.213055 4.284091 12 6 0 -0.101846 10.427971 5.115912 13 6 0 -0.055083 9.191367 4.179726 14 6 0 -1.351191 8.339267 4.373893 15 6 0 -1.368943 7.117929 3.443996 16 6 0 -1.478353 7.879587 5.803363 17 6 0 -2.193839 7.228718 8.034185 18 6 0 -0.874532 7.012746 7.765499 19 6 0 2.985393 4.722440 11.278580 20 6 0 0.121020 6.429809 8.682264 21 6 0 -0.114440 6.371380 10.060183 22 6 0 0.818242 5.810050 10.914147 23 6 0 2.013889 5.301804 10.397223 24 6 0 2.264388 5.361793 9.023739 25 6 0 1.322455 5.922302 8.177959 26 6 0 0.069846 9.649358 2.730010 27 6 0 1.179027 9.294923 1.966271 28 6 0 1.283497 9.734333 0.658430 29 6 0 0.320700 10.524797 0.057909 30 6 0 -0.791113 10.885637 0.808370 31 6 0 -0.892905 10.445711 2.114692 32 1 0 4.018782 11.848058 6.080901 33 1 0 0.825207 12.618316 3.526517 34 1 0 0.912722 7.973435 5.323002 35 1 0 -2.207696 8.974776 4.140682 36 1 0 -2.744100 7.002946 8.934804 37 1 0 -1.027505 6.782192 10.475308 38 1 0 0.628923 5.770862 11.980400 39 1 0 3.191638 4.967560 8.624569 40 1 0 1.511198 5.963449 7.112506 41 1 0 1.954044 8.677493 2.399009 42 1 0 0.441074 10.847304 -0.969039 43 1 0 -1.579585 11.502578 0.394507 44 1 0 -0.929773 11.081062 4.841381 45 1 0 -0.240033 10.104712 6.146901 46 1 0 -0.486814 6.499190 3.616912 47 1 0 -2.259924 6.514092 3.627466 48 1 0 -1.377237 7.427871 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917662 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647815 4.234228 4.799722 0.000000 5 N 5.481961 3.871547 5.596489 2.847557 0.000000 6 N 5.977013 5.175324 6.189804 3.085366 1.352497 7 N 7.665595 5.320591 5.658019 4.506129 2.188581 8 N 2.551363 5.245472 7.415647 2.764379 4.375215 9 N 9.342026 12.661529 13.163225 9.005362 10.139686 10 C 7.254486 5.837952 6.174942 4.068940 2.084567 11 C 6.630315 4.014848 5.259421 3.819736 1.343568 12 C 4.117844 2.996500 5.825890 2.421318 1.449167 13 C 4.045177 2.869713 4.882103 1.407228 2.499292 14 C 2.847114 2.994427 5.875231 2.438844 3.849283 15 C 3.697810 3.804138 5.594939 2.960283 5.057060 16 C 1.734571 4.218156 7.165849 2.938744 4.277898 17 C 1.718390 6.332749 9.531524 4.986580 5.953505 18 C 2.540040 6.338231 8.789415 4.083356 5.355009 19 C 8.187415 11.551499 12.267098 7.976858 9.148369 20 C 3.984812 7.620147 9.490175 4.756660 6.053969 21 C 4.699691 8.700240 10.839789 6.072699 7.038476 22 C 6.072296 9.922798 11.637604 6.957100 7.940339 23 C 6.758200 10.190975 11.223558 6.760833 7.982661 24 C 6.291553 9.292071 9.926921 5.609951 7.129686 25 C 4.977348 7.977279 8.988793 4.476166 6.116114 26 C 5.273562 2.370001 3.620760 2.360572 3.012962 27 C 6.427563 3.618460 2.346089 2.654423 3.657291 28 C 7.590275 4.070328 1.346323 4.037260 4.668835 29 C 7.835900 3.614004 2.350049 4.948424 5.139572 30 C 6.923949 2.343795 3.605862 4.797150 4.700834 31 C 5.610584 1.356957 4.059864 3.683406 3.672665 32 H 8.042752 6.912160 6.817805 4.792438 3.126631 33 H 6.810483 3.413939 5.071184 4.312363 2.133336 34 H 4.118817 4.772486 5.744960 0.977286 3.239578 35 H 2.847526 2.278022 6.220723 3.355049 4.117368 36 H 2.453645 7.245960 10.610121 6.049447 6.881792 37 H 4.423401 8.706354 11.363882 6.572758 7.289830 38 H 6.768926 10.780678 12.683277 7.976396 8.785419 39 H 7.115217 9.734329 9.769545 5.797317 7.455111 40 H 4.919294 7.364977 7.984298 3.632042 5.624743 41 H 6.569805 4.507250 2.584573 2.261056 3.778093 42 H 8.867506 4.502982 2.590871 5.991393 6.106916 43 H 7.360169 2.554598 4.506152 5.763594 5.427050 44 H 4.183792 2.295728 6.144317 3.359271 2.073751 45 H 3.538210 3.824594 6.766959 2.722091 2.044118 46 H 4.193711 4.642439 5.468646 2.623017 5.181004 47 H 3.433645 4.388219 6.570014 3.939719 5.961096 48 H 4.592906 3.472085 4.882132 3.366832 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445696 6.432518 0.000000 9 N 9.149241 11.237205 7.628239 0.000000 10 C 1.317533 1.358382 5.738983 9.921051 0.000000 11 C 2.200630 1.319493 5.665758 11.311873 2.087747 12 C 2.439852 3.603090 3.364739 10.017484 3.477202 13 C 3.301333 4.419120 2.967163 9.999936 4.296955 14 C 4.615468 5.900641 2.476436 10.045388 5.733922 15 C 5.743529 6.938362 3.180555 10.374745 6.788692 16 C 4.729544 6.442528 1.300664 8.885581 5.999221 17 C 6.068691 8.067983 2.302818 7.749409 7.380834 18 C 5.264093 7.382410 1.381663 6.857072 6.567255 19 C 8.224871 10.370553 6.488146 1.157403 9.081987 20 C 5.637577 7.871197 2.467400 5.383584 6.858835 21 C 6.541100 8.786016 3.729547 4.825827 7.716978 22 C 7.255226 9.500276 4.874462 3.505104 8.323484 23 C 7.174307 9.384488 5.086547 2.591374 8.151600 24 C 6.358370 8.531249 4.254269 3.505661 7.339970 25 C 5.537541 7.735914 2.876123 4.827044 6.652705 26 C 4.023126 4.375572 4.426802 11.337446 4.657963 27 C 4.395613 4.489890 5.188314 11.514793 4.783621 28 C 5.476315 5.062865 6.534248 12.830131 5.627409 29 C 6.166350 5.513978 7.205058 13.913453 6.297338 30 C 5.907612 5.417298 6.681980 13.776718 6.202110 31 C 4.903159 4.865997 5.356577 12.553433 5.430111 32 H 2.098292 2.150993 6.361421 9.625001 1.081060 33 H 3.229555 2.145928 6.159722 12.257676 3.146792 34 H 3.250095 5.039142 1.920011 8.151030 4.392817 35 H 5.092196 6.131719 3.316641 10.936963 6.147879 36 H 6.943564 8.962518 3.345271 7.701454 8.240174 37 H 6.911724 9.106954 4.065513 5.629613 8.110675 38 H 8.082786 10.305949 5.830621 3.487281 9.118120 39 H 6.613929 8.678253 4.894425 3.488336 7.476702 40 H 5.132019 7.228387 2.532321 5.640006 6.226019 41 H 4.191135 4.563607 4.939683 10.716584 4.592902 42 H 7.111709 6.237876 8.277679 14.915722 7.120320 43 H 6.701050 6.082474 7.437747 14.683336 6.967185 44 H 3.266039 3.955235 4.073804 10.944645 4.121084 45 H 2.527227 4.182725 2.756297 9.189172 3.751243 46 H 5.641291 6.969472 3.005505 9.657237 6.671795 47 H 6.641870 7.926153 3.474297 10.554137 7.748315 48 H 6.090558 6.952415 4.187075 11.338824 6.994822 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390969 1.551715 0.000000 14 C 4.799086 2.544433 1.563224 0.000000 15 C 5.897783 3.918829 2.562552 1.535152 0.000000 16 C 5.462631 2.976848 2.526393 1.506937 2.481674 17 C 7.239170 4.809155 4.825259 3.916773 4.665036 18 C 6.686427 4.391027 4.275003 3.672853 4.350964 19 C 10.358460 8.947771 8.922417 8.919759 9.277894 20 C 7.391704 5.362260 5.284890 4.937154 5.489349 21 C 8.368475 6.395460 6.521935 6.142966 6.775327 22 C 9.240905 7.469357 7.586068 7.340184 7.892875 23 C 9.242324 7.658079 7.620146 7.538597 7.942873 24 C 8.367733 6.821755 6.596215 6.599911 6.886120 25 C 7.400045 5.630792 5.345116 5.240326 5.575263 26 C 3.313139 2.515600 1.525463 2.537328 2.998003 27 C 3.738784 3.583946 2.536362 3.621039 3.662666 28 C 4.396384 4.719052 3.806065 4.763660 4.651923 29 C 4.696311 5.076545 4.348405 5.118543 5.091879 30 C 4.359091 4.386281 3.844260 4.417085 4.634224 31 C 3.669000 3.103773 2.557282 3.122678 3.614940 32 H 3.131454 4.464015 5.221959 6.637929 7.639043 33 H 1.080374 2.860631 3.597995 4.874937 5.922445 34 H 4.401792 2.664016 1.930566 2.481923 3.077101 35 H 4.909970 2.738148 2.163834 1.091723 2.153314 36 H 8.162065 5.770289 5.884791 4.952561 5.661559 37 H 8.608958 6.547647 6.810586 6.305277 7.047599 38 H 10.072723 8.327298 8.545071 8.269009 8.869964 39 H 8.617764 7.278310 6.938182 7.076294 7.229199 40 H 6.859917 5.149782 4.633993 4.619284 4.804790 41 H 4.034629 3.830459 2.733424 3.865118 3.816606 42 H 5.526345 6.123498 5.431213 6.168418 6.054690 43 H 4.999610 5.062624 4.689743 5.088636 5.344989 44 H 2.720311 1.089660 2.184907 2.813108 4.225160 45 H 3.297646 1.089280 2.176737 2.737704 4.183420 46 H 6.079691 4.222620 2.784056 2.169344 1.091279 47 H 6.848217 4.710756 3.511996 2.171224 1.091846 48 H 5.883995 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605450 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027144 2.500934 3.716512 1.399113 22 C 5.973060 4.402208 3.771730 2.451989 2.418992 23 C 6.320148 5.196337 4.265709 1.433971 2.792210 24 C 5.542402 4.933601 3.763195 2.452127 2.418944 25 C 4.161033 3.753894 2.487156 3.717376 1.398333 26 C 3.869691 6.254442 5.761920 10.288488 6.767380 27 C 4.877306 7.243273 6.561743 10.530415 7.377859 28 C 6.126846 8.530635 7.910408 11.866049 8.755178 29 C 6.576015 8.989329 8.553948 12.910128 9.549256 30 C 5.870144 8.219069 7.962906 12.722904 9.093107 31 C 4.531449 6.861623 6.611898 11.479280 7.764567 32 H 6.785594 7.984377 7.082558 8.880213 7.163593 33 H 5.739857 7.647318 7.230524 11.274118 8.085494 34 H 2.440655 4.189969 3.175373 7.094635 3.780769 35 H 2.120351 4.267115 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597051 2.932775 37 H 4.820229 2.742043 2.723898 4.581613 2.158308 38 H 6.858799 5.066157 4.644142 2.672956 3.401453 39 H 6.184490 5.870669 4.631903 2.673274 3.401499 40 H 3.784555 4.022151 2.686845 4.590155 2.148075 41 H 4.899758 7.145564 6.290583 9.775117 6.920358 42 H 7.639173 10.054599 9.629475 13.928089 10.619055 43 H 6.510917 8.775413 8.659516 13.611479 9.864683 44 H 3.387593 5.160660 5.010460 9.858911 6.122965 45 H 2.569559 3.956076 3.547210 8.105946 4.479211 46 H 2.769335 4.791497 4.198194 8.597338 5.102163 47 H 2.685136 4.464777 4.392184 9.447905 5.588110 48 H 3.436934 5.698770 5.407202 10.257736 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031845 9.070859 9.025890 7.925292 6.718640 27 C 8.702389 9.609317 9.366053 8.152016 7.069668 28 C 10.082492 10.990732 10.724966 9.489977 8.430683 29 C 10.839083 11.846278 11.706749 10.527139 9.387315 30 C 10.316611 11.422711 11.445232 10.360561 9.133056 31 C 8.963091 10.091966 10.173964 9.140550 7.882401 32 H 7.931722 8.370261 8.093434 7.335519 6.839768 33 H 9.088230 10.046373 10.106973 9.216714 8.168217 34 H 5.105147 5.995837 5.839341 4.726852 3.539182 35 H 6.797050 8.065458 8.393855 7.543038 6.170832 36 H 2.929243 4.246302 5.260324 5.271266 4.275216 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867324 3.388191 2.140584 1.082823 41 H 8.263799 9.056481 8.681606 7.414663 6.433214 42 H 11.915797 12.912253 12.744341 11.544302 10.425931 43 H 11.040886 12.199069 12.305161 11.267166 10.007170 44 H 7.076848 8.229071 8.540044 7.772054 6.543553 45 H 5.409928 6.503130 6.798039 6.086346 4.905010 46 H 6.455288 7.444979 7.325289 6.172241 4.940587 47 H 6.782575 7.941442 8.097205 7.135612 5.821566 48 H 7.837335 8.942405 8.944919 7.837980 6.554843 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626442 5.613634 6.430615 7.190498 7.201453 33 H 3.165391 3.688428 4.093081 4.082719 3.605966 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037381 4.989132 5.046225 4.094191 36 H 7.308984 8.318926 9.601061 10.029741 9.215659 37 H 8.331534 9.142554 10.508424 11.151097 10.504467 38 H 10.046145 10.630353 12.013517 12.839031 12.368981 39 H 8.149272 8.192045 9.477473 10.607207 10.582008 40 H 5.905057 6.139445 7.478403 8.484723 8.322902 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739872 3.987930 4.920297 4.975411 4.040123 45 H 3.460999 4.488558 5.708033 6.129169 5.423416 46 H 3.319643 3.649077 4.727872 5.433608 5.217416 47 H 4.007886 4.724296 5.633912 5.957106 5.405101 48 H 2.671976 3.194767 3.927402 4.236599 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466998 0.000000 33 H 3.108918 4.161381 0.000000 34 H 4.434602 5.023417 4.980957 0.000000 35 H 2.827889 7.126656 4.780280 3.483902 0.000000 36 H 7.860882 8.795251 8.574491 5.230613 5.211472 37 H 9.129040 8.392784 9.261672 5.632921 6.806450 38 H 11.022811 9.122914 10.880914 7.018036 8.931554 39 H 9.437803 7.382118 9.493376 5.012892 8.081820 40 H 7.130815 6.479260 7.590596 2.756908 5.632939 41 H 3.363414 5.279390 4.251545 3.182732 4.521270 42 H 3.383811 7.968886 4.847068 6.933350 6.052404 43 H 2.132495 7.987249 4.103338 6.554122 4.562690 44 H 2.799975 5.158769 2.678054 3.644735 2.561348 45 H 4.098930 4.602295 3.784092 2.559295 3.028756 46 H 4.242241 7.414987 6.258856 2.653836 3.060114 47 H 4.428866 8.596086 6.840305 3.882037 2.514177 48 H 3.069537 7.888011 5.750270 3.754822 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708606 2.455982 0.000000 39 H 6.282676 4.951696 4.298186 0.000000 40 H 4.744353 4.292295 4.950949 2.470224 0.000000 41 H 8.221513 8.815237 10.099877 7.352064 5.457032 42 H 11.091011 12.233353 13.910195 11.583363 9.503082 43 H 9.723141 11.144927 13.113467 11.541445 9.239394 44 H 6.056312 7.087381 9.032904 8.286944 6.107889 45 H 4.864535 5.513108 7.318952 6.656240 4.598833 46 H 5.799059 6.885494 8.468959 6.399494 4.061803 47 H 5.351751 6.963022 8.869574 7.555284 5.164307 48 H 6.691938 8.110873 9.929636 8.105621 5.719840 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478697 5.974516 4.513826 0.000000 45 H 4.571391 7.186929 6.069470 1.770136 0.000000 46 H 3.490857 6.387333 6.050780 4.763306 4.411523 47 H 4.893560 6.870224 5.983301 4.909186 4.829085 48 H 3.557947 5.131666 4.545013 4.417849 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724514 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521347835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000012 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3024 2998. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 0.000000726 0.000000302 2 9 0.000000423 0.000001110 0.000000581 3 9 -0.000000212 0.000000340 -0.000000184 4 8 -0.000000068 -0.000000114 -0.000000070 5 7 0.000000605 -0.000000026 0.000000250 6 7 0.000000704 -0.000000403 0.000000457 7 7 0.000001024 -0.000000146 0.000000756 8 7 -0.000000358 0.000000117 -0.000000068 9 7 -0.000000585 -0.000002004 -0.000001229 10 6 0.000001011 -0.000001207 -0.000000116 11 6 0.000000904 -0.000000417 0.000000626 12 6 0.000000576 -0.000000072 0.000000293 13 6 -0.000000144 0.000000574 0.000000038 14 6 -0.000000217 0.000000631 0.000000130 15 6 -0.000000583 0.000000943 0.000000022 16 6 0.000000314 0.000000373 0.000000166 17 6 -0.000000069 0.000000167 -0.000000120 18 6 -0.000000053 -0.000000021 -0.000000076 19 6 -0.000000095 -0.000001991 -0.000000649 20 6 -0.000000267 -0.000000514 -0.000000324 21 6 -0.000000138 -0.000000636 -0.000000535 22 6 -0.000000226 -0.000001112 -0.000000518 23 6 -0.000000441 -0.000001276 -0.000000765 24 6 -0.000000479 -0.000001105 -0.000000900 25 6 -0.000000556 -0.000000718 -0.000000578 26 6 -0.000000038 0.000000543 0.000000298 27 6 -0.000000051 0.000000337 -0.000000023 28 6 -0.000000410 0.000000629 0.000000388 29 6 -0.000000006 0.000000967 0.000000245 30 6 0.000000223 0.000001123 0.000000520 31 6 0.000000089 0.000000998 0.000000595 32 1 0.000001009 -0.000001124 0.000000144 33 1 0.000000880 0.000000279 0.000000652 34 1 -0.000000121 -0.000000220 -0.000000159 35 1 -0.000000067 0.000000949 0.000000358 36 1 -0.000000017 0.000000239 0.000000056 37 1 0.000000055 -0.000000541 -0.000000154 38 1 -0.000000060 -0.000001261 -0.000000478 39 1 -0.000000610 -0.000001318 -0.000000917 40 1 -0.000000523 -0.000000556 -0.000000568 41 1 -0.000000299 0.000000065 -0.000000187 42 1 -0.000000073 0.000001099 0.000000415 43 1 0.000000278 0.000001430 0.000000743 44 1 0.000000597 0.000000498 0.000000521 45 1 0.000000537 0.000000092 0.000000407 46 1 -0.000000750 0.000000527 -0.000000267 47 1 -0.000000784 0.000001015 -0.000000067 48 1 -0.000000636 0.000001012 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 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 0.000000373 RMS 0.000000092 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= -6.37D-12 DEPred=-3.17D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00249 0.00312 0.00378 0.00805 Eigenvalues --- 0.00907 0.01014 0.01375 0.01468 0.01645 Eigenvalues --- 0.01817 0.01894 0.02031 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02224 0.02225 Eigenvalues --- 0.02238 0.02240 0.02254 0.02260 0.02265 Eigenvalues --- 0.02277 0.02297 0.02299 0.02328 0.02340 Eigenvalues --- 0.02485 0.02520 0.02541 0.03212 0.04389 Eigenvalues --- 0.04640 0.04947 0.05163 0.05439 0.05520 Eigenvalues --- 0.05607 0.05979 0.06681 0.06745 0.07051 Eigenvalues --- 0.07453 0.08396 0.08553 0.09544 0.12736 Eigenvalues --- 0.15280 0.15762 0.15795 0.15983 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16041 0.16083 0.16209 0.17139 0.17365 Eigenvalues --- 0.18683 0.19431 0.20851 0.22038 0.22276 Eigenvalues --- 0.22517 0.23005 0.23312 0.23376 0.23692 Eigenvalues --- 0.24141 0.24210 0.24535 0.24852 0.24987 Eigenvalues --- 0.24994 0.25119 0.25730 0.25869 0.26287 Eigenvalues --- 0.27784 0.29195 0.29589 0.30137 0.30350 Eigenvalues --- 0.31568 0.32968 0.34014 0.34554 0.34662 Eigenvalues --- 0.34709 0.34904 0.34960 0.35069 0.35488 Eigenvalues --- 0.35535 0.35569 0.35587 0.35606 0.35656 Eigenvalues --- 0.35791 0.35928 0.36065 0.36256 0.36403 Eigenvalues --- 0.38645 0.40532 0.40687 0.42357 0.42769 Eigenvalues --- 0.43313 0.43744 0.45944 0.46106 0.46813 Eigenvalues --- 0.46971 0.47113 0.47268 0.47434 0.47819 Eigenvalues --- 0.48264 0.48602 0.49631 0.51423 0.52075 Eigenvalues --- 0.52648 0.53113 0.54031 0.55894 0.60071 Eigenvalues --- 0.65041 0.66870 1.31149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.96118296D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45275 0.54725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 -0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 -0.00000 0.00000 0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92384 0.00000 -0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.848279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978062 7.926461 6.673664 2 9 0 -1.989270 10.819207 2.821676 3 9 0 2.367761 9.376073 -0.054733 4 8 0 1.084468 8.418417 4.470018 5 7 0 1.125823 11.197526 5.089251 6 7 0 2.143240 10.918532 5.935581 7 7 0 2.702130 12.623068 4.566784 8 7 0 -0.492352 7.381517 6.489984 9 7 0 3.769318 4.254650 11.990067 10 6 0 3.060271 11.796636 5.583616 11 6 0 1.480229 12.213055 4.284097 12 6 0 -0.101837 10.427964 5.115916 13 6 0 -0.055083 9.191363 4.179726 14 6 0 -1.351194 8.339269 4.373894 15 6 0 -1.368955 7.117934 3.443993 16 6 0 -1.478356 7.879585 5.803362 17 6 0 -2.193847 7.228698 8.034177 18 6 0 -0.874537 7.012740 7.765497 19 6 0 2.985397 4.722463 11.278589 20 6 0 0.121017 6.429809 8.682265 21 6 0 -0.114455 6.371359 10.060181 22 6 0 0.818228 5.810036 10.914147 23 6 0 2.013890 5.301819 10.397230 24 6 0 2.264401 5.361829 9.023749 25 6 0 1.322466 5.922330 8.177966 26 6 0 0.069846 9.649358 2.730012 27 6 0 1.179023 9.294917 1.966269 28 6 0 1.283492 9.734330 0.658428 29 6 0 0.320699 10.524803 0.057912 30 6 0 -0.791110 10.885648 0.808377 31 6 0 -0.892902 10.445719 2.114699 32 1 0 4.018809 11.848029 6.080865 33 1 0 0.825198 12.618328 3.526538 34 1 0 0.912721 7.973426 5.322998 35 1 0 -2.207697 8.974783 4.140687 36 1 0 -2.744110 7.002918 8.934793 37 1 0 -1.027533 6.782149 10.475302 38 1 0 0.628899 5.770831 11.980398 39 1 0 3.191663 4.967619 8.624583 40 1 0 1.511219 5.963493 7.112515 41 1 0 1.954036 8.677481 2.399002 42 1 0 0.441073 10.847311 -0.969035 43 1 0 -1.579578 11.502596 0.394517 44 1 0 -0.929765 11.081057 4.841391 45 1 0 -0.240019 10.104702 6.146905 46 1 0 -0.486829 6.499190 3.616905 47 1 0 -2.259939 6.514101 3.627463 48 1 0 -1.377250 7.427880 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917671 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647819 4.234228 4.799721 0.000000 5 N 5.481979 3.871540 5.596488 2.847562 0.000000 6 N 5.977038 5.175317 6.189787 3.085360 1.352498 7 N 7.665614 5.320578 5.658021 4.506138 2.188581 8 N 2.551363 5.245470 7.415647 2.764378 4.375211 9 N 9.342027 12.661521 13.163227 9.005360 10.139668 10 C 7.254510 5.837940 6.174924 4.068939 2.084567 11 C 6.630330 4.014837 5.259433 3.819748 1.343568 12 C 4.117859 2.996499 5.825891 2.421319 1.449167 13 C 4.045183 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994430 5.875230 2.438843 3.849283 15 C 3.697798 3.804140 5.594937 2.960282 5.057061 16 C 1.734572 4.218159 7.165848 2.938744 4.277901 17 C 1.718390 6.332754 9.531524 4.986583 5.953519 18 C 2.540040 6.338232 8.789416 4.083357 5.355013 19 C 8.187416 11.551492 12.267101 7.976857 9.148353 20 C 3.984813 7.620145 9.490177 4.756660 6.053966 21 C 4.699690 8.700243 10.839797 6.072708 7.038489 22 C 6.072296 9.922798 11.637612 6.957107 7.940345 23 C 6.758200 10.190970 11.223560 6.760832 7.982648 24 C 6.291555 9.292061 9.926917 5.609941 7.129656 25 C 4.977349 7.977270 8.988788 4.476155 6.116087 26 C 5.273566 2.370001 3.620760 2.360572 3.012959 27 C 6.427564 3.618461 2.346089 2.654421 3.657290 28 C 7.590276 4.070328 1.346323 4.037258 4.668832 29 C 7.835903 3.614004 2.350049 4.948423 5.139568 30 C 6.923954 2.343795 3.605862 4.797149 4.700828 31 C 5.610590 1.356957 4.059864 3.683406 3.672659 32 H 8.042779 6.912148 6.817777 4.792433 3.126631 33 H 6.810491 3.413927 5.071216 4.312381 2.133336 34 H 4.118822 4.772487 5.744959 0.977286 3.239579 35 H 2.847527 2.278025 6.220723 3.355049 4.117367 36 H 2.453644 7.245967 10.610121 6.049451 6.881810 37 H 4.423400 8.706363 11.363895 6.572774 7.289859 38 H 6.768925 10.780681 12.683288 7.976407 8.785435 39 H 7.115219 9.734314 9.769535 5.797300 7.455066 40 H 4.919297 7.364963 7.984285 3.632018 5.624698 41 H 6.569806 4.507250 2.584573 2.261055 3.778096 42 H 8.867507 4.502982 2.590871 5.991393 6.106911 43 H 7.360175 2.554598 4.506152 5.763594 5.427042 44 H 4.183804 2.295728 6.144321 3.359272 2.073750 45 H 3.538232 3.824597 6.766959 2.722090 2.044118 46 H 4.193700 4.642441 5.468644 2.623015 5.181005 47 H 3.433628 4.388221 6.570011 3.939718 5.961097 48 H 4.592896 3.472087 4.882129 3.366831 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445693 6.432517 0.000000 9 N 9.149222 11.237190 7.628240 0.000000 10 C 1.317532 1.358382 5.738982 9.921034 0.000000 11 C 2.200630 1.319493 5.665755 11.311857 2.087747 12 C 2.439852 3.603090 3.364730 10.017465 3.477202 13 C 3.301327 4.419121 2.967160 9.999930 4.296951 14 C 4.615467 5.900642 2.476437 10.045390 5.733920 15 C 5.743524 6.938363 3.180562 10.374759 6.788688 16 C 4.729550 6.442532 1.300663 8.885581 5.999226 17 C 6.068716 8.068001 2.302818 7.749410 7.380858 18 C 5.264103 7.382417 1.381664 6.857072 6.567266 19 C 8.224855 10.370542 6.488146 1.157403 9.081974 20 C 5.637578 7.871199 2.467400 5.383584 6.858839 21 C 6.541124 8.786036 3.729548 4.825828 7.717004 22 C 7.255240 9.500290 4.874463 3.505105 8.323503 23 C 7.174295 9.384480 5.086547 2.591374 8.151591 24 C 6.358334 8.531221 4.254268 3.505661 7.339936 25 C 5.537508 7.735890 2.876121 4.827044 6.652675 26 C 4.023114 4.375569 4.426801 11.337442 4.657951 27 C 4.395598 4.489891 5.188313 11.514793 4.783607 28 C 5.476298 5.062863 6.534248 12.830131 5.627391 29 C 6.166334 5.513969 7.205058 13.913451 6.297319 30 C 5.907598 5.417285 6.681980 13.776713 6.202092 31 C 4.903147 4.865986 5.356575 12.553427 5.430096 32 H 2.098292 2.150992 6.361421 9.624984 1.081060 33 H 3.229555 2.145928 6.159719 12.257662 3.146792 34 H 3.250090 5.039148 1.920011 8.151028 4.392816 35 H 5.092196 6.131716 3.316640 10.936961 6.147877 36 H 6.943594 8.962540 3.345271 7.701456 8.240204 37 H 6.911768 9.106992 4.065516 5.629613 8.110722 38 H 8.082813 10.305975 5.830623 3.487281 9.118153 39 H 6.613871 8.678207 4.894424 3.488336 7.476645 40 H 5.131962 7.228343 2.532318 5.640006 6.225965 41 H 4.191121 4.563615 4.939683 10.716585 4.592891 42 H 7.111692 6.237867 8.277680 14.915721 7.120299 43 H 6.701037 6.082458 7.437746 14.683330 6.967167 44 H 3.266041 3.955233 4.073793 10.944623 4.121085 45 H 2.527232 4.182725 2.756286 9.189148 3.751246 46 H 5.641286 6.969477 3.005514 9.657256 6.671792 47 H 6.641868 7.926154 3.474306 10.554156 7.748312 48 H 6.090551 6.952414 4.187081 11.338838 6.994814 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799087 2.544432 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535152 0.000000 16 C 5.462633 2.976848 2.526394 1.506937 2.481674 17 C 7.239182 4.809164 4.825263 3.916773 4.665031 18 C 6.686430 4.391025 4.275004 3.672854 4.350967 19 C 10.358447 8.947754 8.922413 8.919761 9.277907 20 C 7.391702 5.362252 5.284888 4.937155 5.489356 21 C 8.368487 6.395464 6.521940 6.142968 6.775330 22 C 9.240912 7.469355 7.586071 7.340186 7.892881 23 C 9.242314 7.658064 7.620142 7.538599 7.942885 24 C 8.367707 6.821728 6.596203 6.599912 6.886136 25 C 7.400022 5.630766 5.345104 5.240326 5.575277 26 C 3.313142 2.515600 1.525463 2.537328 2.998003 27 C 3.738794 3.583946 2.536362 3.621038 3.662664 28 C 4.396392 4.719053 3.806065 4.763659 4.651921 29 C 4.696313 5.076546 4.348405 5.118543 5.091879 30 C 4.359085 4.386281 3.844259 4.417086 4.634225 31 C 3.668994 3.103773 2.557281 3.122679 3.614941 32 H 3.131453 4.464015 5.221953 6.637927 7.639037 33 H 1.080374 2.860631 3.598004 4.874940 5.922453 34 H 4.401799 2.664013 1.930566 2.481925 3.077105 35 H 4.909967 2.738148 2.163835 1.091724 2.153313 36 H 8.162079 5.770301 5.884796 4.952560 5.661551 37 H 8.608985 6.547664 6.810598 6.305280 7.047597 38 H 10.072738 8.327303 8.545078 8.269012 8.869968 39 H 8.617724 7.278273 6.938165 7.076294 7.229219 40 H 6.859878 5.149744 4.633972 4.619282 4.804810 41 H 4.034645 3.830460 2.733424 3.865117 3.816603 42 H 5.526346 6.123498 5.431213 6.168418 6.054690 43 H 4.999601 5.062624 4.689743 5.088637 5.344990 44 H 2.720306 1.089660 2.184906 2.813105 4.225157 45 H 3.297644 1.089280 2.176737 2.737706 4.183421 46 H 6.079697 4.222620 2.784056 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027142 2.500934 3.716512 1.399113 22 C 5.973061 4.402207 3.771730 2.451989 2.418992 23 C 6.320148 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933602 3.763195 2.452127 2.418944 25 C 4.161033 3.753896 2.487156 3.717376 1.398332 26 C 3.869691 6.254444 5.761920 10.288485 6.767380 27 C 4.877306 7.243274 6.561744 10.530415 7.377860 28 C 6.126845 8.530636 7.910409 11.866049 8.755179 29 C 6.576015 8.989330 8.553949 12.910127 9.549257 30 C 5.870145 8.219072 7.962907 12.722900 9.093106 31 C 4.531451 6.861626 6.611899 11.479275 7.764566 32 H 6.785601 7.984406 7.082573 8.880201 7.163600 33 H 5.739858 7.647323 7.230524 11.274105 8.085490 34 H 2.440657 4.189973 3.175375 7.094633 3.780770 35 H 2.120350 4.267115 4.331994 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820231 2.742040 2.723898 4.581613 2.158308 38 H 6.858800 5.066156 4.644142 2.672956 3.401453 39 H 6.184489 5.870671 4.631903 2.673274 3.401499 40 H 3.784554 4.022154 2.686845 4.590156 2.148075 41 H 4.899757 7.145565 6.290584 9.775118 6.920359 42 H 7.639174 10.054601 9.629476 13.928089 10.619056 43 H 6.510919 8.775417 8.659517 13.611474 9.864681 44 H 3.387590 5.160665 5.010454 9.858891 6.122953 45 H 2.569562 3.956089 3.547208 8.105923 4.479200 46 H 2.769334 4.791491 4.198198 8.597355 5.102172 47 H 2.685136 4.464767 4.392187 9.447923 5.588119 48 H 3.436934 5.698764 5.407205 10.257750 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031851 9.070863 9.025887 7.925283 6.718631 27 C 8.702396 9.609323 9.366052 8.152009 7.069660 28 C 10.082499 10.990738 10.724966 9.489971 8.430677 29 C 10.839089 11.846283 11.706748 10.527132 9.387309 30 C 10.316615 11.422714 11.445229 10.360553 9.133048 31 C 8.963096 10.091968 10.173961 9.140541 7.882393 32 H 7.931755 8.370287 8.093428 7.335483 6.839737 33 H 9.088237 10.046375 10.106963 9.216692 8.168197 34 H 5.105156 5.995843 5.839340 4.726842 3.539170 35 H 6.797050 8.065458 8.393854 7.543036 6.170830 36 H 2.929240 4.246300 5.260325 5.271268 4.275219 37 H 1.083874 2.131766 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263807 9.056489 8.681608 7.414657 6.433207 42 H 11.915803 12.912258 12.744341 11.544296 10.425925 43 H 11.040889 12.199071 12.305158 11.267157 10.007162 44 H 7.076846 8.229065 8.540026 7.772026 6.543527 45 H 5.409931 6.503126 6.798019 6.086313 4.904978 46 H 6.455293 7.444988 7.325305 6.172262 4.940606 47 H 6.782576 7.941447 8.097221 7.135635 5.821589 48 H 7.837338 8.942411 8.944930 7.837995 6.554856 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626427 5.613614 6.430590 7.190473 7.201432 33 H 3.165406 3.688454 4.093108 4.082737 3.605972 34 H 3.200432 3.617304 4.999646 5.880574 5.636123 35 H 2.762654 4.037382 4.989132 5.046227 4.094193 36 H 7.308988 8.318927 9.601062 10.029743 9.215663 37 H 8.331545 9.142567 10.508435 11.151108 10.504477 38 H 10.046152 10.630362 12.013526 12.839039 12.368987 39 H 8.149258 8.192031 9.477462 10.607195 10.581995 40 H 5.905040 6.139429 7.478389 8.484711 8.322889 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987933 4.920301 4.975415 4.040126 45 H 3.460999 4.488557 5.708032 6.129170 5.423417 46 H 3.319642 3.649075 4.727870 5.433608 5.217416 47 H 4.007886 4.724294 5.633910 5.957106 5.405102 48 H 2.671976 3.194765 3.927400 4.236598 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466981 0.000000 33 H 3.108920 4.161381 0.000000 34 H 4.434602 5.023414 4.980968 0.000000 35 H 2.827892 7.126654 4.780277 3.483903 0.000000 36 H 7.860887 8.795287 8.574497 5.230617 5.211472 37 H 9.129050 8.392841 9.261691 5.632935 6.806451 38 H 11.022817 9.122955 10.880923 7.018045 8.931554 39 H 9.437788 7.382054 9.493343 5.012875 8.081817 40 H 7.130801 6.479202 7.590565 2.756883 5.632936 41 H 3.363414 5.279372 4.251575 3.182732 4.521269 42 H 3.383811 7.968859 4.847085 6.933350 6.052405 43 H 2.132495 7.987228 4.103335 6.554122 4.562692 44 H 2.799976 5.158771 2.678046 3.644732 2.561345 45 H 4.098931 4.602300 3.784088 2.559291 3.028759 46 H 4.242242 7.414981 6.258868 2.653840 3.060114 47 H 4.428867 8.596082 6.840310 3.882040 2.514177 48 H 3.069538 7.888001 5.750279 3.754825 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708603 2.455982 0.000000 39 H 6.282680 4.951696 4.298186 0.000000 40 H 4.744357 4.292295 4.950949 2.470224 0.000000 41 H 8.221514 8.815251 10.099888 7.352051 5.457015 42 H 11.091012 12.233364 13.910203 11.583352 9.503070 43 H 9.723145 11.144936 13.113472 11.541432 9.239382 44 H 6.056320 7.087392 9.032904 8.286907 6.107853 45 H 4.864551 5.513126 7.318955 6.656197 4.598788 46 H 5.799051 6.885494 8.468966 6.399520 4.061830 47 H 5.351739 6.963014 8.869575 7.555315 5.164339 48 H 6.691931 8.110873 9.929640 8.105640 5.719858 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478700 5.974520 4.513828 0.000000 45 H 4.571391 7.186929 6.069472 1.770137 0.000000 46 H 3.490854 6.387332 6.050781 4.763304 4.411523 47 H 4.893558 6.870223 5.983302 4.909183 4.829087 48 H 3.557944 5.131665 4.545014 4.417847 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522863470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2415 1734. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000160 0.000000698 0.000000198 2 9 0.000000356 0.000001110 0.000000650 3 9 -0.000000348 0.000000403 -0.000000089 4 8 -0.000000173 -0.000000061 -0.000000058 5 7 0.000000636 -0.000000221 0.000000375 6 7 0.000000794 -0.000000520 0.000000258 7 7 0.000001112 -0.000000487 0.000000434 8 7 -0.000000210 0.000000121 -0.000000303 9 7 -0.000000568 -0.000002058 -0.000001205 10 6 0.000000901 -0.000000826 0.000000328 11 6 0.000000882 -0.000000065 0.000000518 12 6 0.000000416 0.000000101 0.000000360 13 6 0.000000074 0.000000396 0.000000137 14 6 -0.000000166 0.000000629 0.000000284 15 6 -0.000000615 0.000000825 -0.000000060 16 6 -0.000000321 0.000000512 -0.000000046 17 6 -0.000000124 0.000000276 0.000000021 18 6 -0.000000265 -0.000000155 0.000000142 19 6 -0.000000164 -0.000001909 -0.000000731 20 6 -0.000000194 -0.000000506 -0.000000367 21 6 -0.000000082 -0.000000686 -0.000000266 22 6 -0.000000216 -0.000001049 -0.000000515 23 6 -0.000000514 -0.000001253 -0.000000815 24 6 -0.000000512 -0.000001161 -0.000000887 25 6 -0.000000371 -0.000000795 -0.000000576 26 6 0.000000017 0.000000557 0.000000216 27 6 -0.000000222 0.000000399 0.000000099 28 6 -0.000000165 0.000000561 0.000000133 29 6 -0.000000037 0.000000973 0.000000315 30 6 0.000000124 0.000001140 0.000000549 31 6 0.000000235 0.000000870 0.000000519 32 1 0.000000980 -0.000001119 0.000000177 33 1 0.000000931 0.000000196 0.000000651 34 1 -0.000000126 -0.000000107 -0.000000202 35 1 0.000000001 0.000000919 0.000000365 36 1 -0.000000025 0.000000244 0.000000087 37 1 0.000000061 -0.000000472 -0.000000159 38 1 -0.000000040 -0.000001211 -0.000000519 39 1 -0.000000637 -0.000001383 -0.000000937 40 1 -0.000000543 -0.000000634 -0.000000589 41 1 -0.000000293 0.000000099 -0.000000159 42 1 -0.000000054 0.000001102 0.000000388 43 1 0.000000267 0.000001425 0.000000722 44 1 0.000000671 0.000000454 0.000000596 45 1 0.000000532 0.000000069 0.000000312 46 1 -0.000000778 0.000000557 -0.000000278 47 1 -0.000000748 0.000001041 -0.000000080 48 1 -0.000000638 0.000001002 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 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 0.000000246 RMS 0.000000046 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= -2.86D-11 DEPred=-3.85D-11 R= 7.44D-01 Trust test= 7.44D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00297 0.00371 0.00403 0.00749 Eigenvalues --- 0.00893 0.00996 0.01412 0.01439 0.01638 Eigenvalues --- 0.01817 0.01897 0.02037 0.02117 0.02124 Eigenvalues --- 0.02176 0.02186 0.02213 0.02222 0.02225 Eigenvalues --- 0.02237 0.02239 0.02251 0.02260 0.02265 Eigenvalues --- 0.02277 0.02298 0.02300 0.02327 0.02345 Eigenvalues --- 0.02495 0.02510 0.02543 0.03212 0.04390 Eigenvalues --- 0.04630 0.04920 0.05144 0.05419 0.05519 Eigenvalues --- 0.05607 0.05992 0.06462 0.06740 0.06975 Eigenvalues --- 0.07444 0.08359 0.08559 0.09551 0.12748 Eigenvalues --- 0.15020 0.15746 0.15801 0.15981 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16039 0.16088 0.16214 0.17072 0.17258 Eigenvalues --- 0.18695 0.19410 0.20961 0.22038 0.22251 Eigenvalues --- 0.22800 0.23008 0.23277 0.23341 0.23695 Eigenvalues --- 0.24109 0.24200 0.24565 0.24841 0.24983 Eigenvalues --- 0.24997 0.25114 0.25714 0.25878 0.26288 Eigenvalues --- 0.27690 0.29128 0.29584 0.30162 0.30411 Eigenvalues --- 0.31549 0.32981 0.34001 0.34548 0.34657 Eigenvalues --- 0.34707 0.34908 0.34939 0.35065 0.35491 Eigenvalues --- 0.35533 0.35571 0.35588 0.35606 0.35667 Eigenvalues --- 0.35794 0.35929 0.36059 0.36256 0.36396 Eigenvalues --- 0.38670 0.40534 0.40857 0.42390 0.42776 Eigenvalues --- 0.43284 0.43661 0.45946 0.46103 0.46846 Eigenvalues --- 0.46915 0.47123 0.47264 0.47483 0.47696 Eigenvalues --- 0.48241 0.48610 0.49654 0.51510 0.52059 Eigenvalues --- 0.52636 0.53176 0.54037 0.55895 0.60083 Eigenvalues --- 0.64896 0.66842 1.31201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.71500463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28323811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.018364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926482 6.673670 2 9 0 -1.989276 10.819195 2.821668 3 9 0 2.367770 9.376081 -0.054727 4 8 0 1.084471 8.418426 4.470023 5 7 0 1.125812 11.197533 5.089253 6 7 0 2.143221 10.918550 5.935597 7 7 0 2.702120 12.623076 4.566792 8 7 0 -0.492351 7.381512 6.489981 9 7 0 3.769314 4.254624 11.990055 10 6 0 3.060253 11.796654 5.583636 11 6 0 1.480224 12.213057 4.284095 12 6 0 -0.101846 10.427968 5.115913 13 6 0 -0.055083 9.191365 4.179726 14 6 0 -1.351191 8.339265 4.373892 15 6 0 -1.368943 7.117927 3.443994 16 6 0 -1.478354 7.879585 5.803362 17 6 0 -2.193840 7.228719 8.034184 18 6 0 -0.874533 7.012746 7.765498 19 6 0 2.985394 4.722443 11.278580 20 6 0 0.121019 6.429809 8.682263 21 6 0 -0.114438 6.371385 10.060184 22 6 0 0.818244 5.810055 10.914147 23 6 0 2.013889 5.301806 10.397223 24 6 0 2.264386 5.361790 9.023738 25 6 0 1.322452 5.922298 8.177958 26 6 0 0.069846 9.649358 2.730011 27 6 0 1.179027 9.294922 1.966272 28 6 0 1.283498 9.734334 0.658431 29 6 0 0.320702 10.524800 0.057910 30 6 0 -0.791111 10.885639 0.808372 31 6 0 -0.892904 10.445713 2.114694 32 1 0 4.018784 11.848055 6.080895 33 1 0 0.825200 12.618321 3.526525 34 1 0 0.912722 7.973432 5.323001 35 1 0 -2.207696 8.974774 4.140681 36 1 0 -2.744100 7.002948 8.934804 37 1 0 -1.027502 6.782200 10.475308 38 1 0 0.628927 5.770872 11.980401 39 1 0 3.191634 4.967554 8.624568 40 1 0 1.511193 5.963441 7.112504 41 1 0 1.954043 8.677491 2.399009 42 1 0 0.441077 10.847307 -0.969037 43 1 0 -1.579582 11.502582 0.394509 44 1 0 -0.929775 11.081059 4.841384 45 1 0 -0.240031 10.104708 6.146902 46 1 0 -0.486814 6.499188 3.616911 47 1 0 -2.259924 6.514090 3.627464 48 1 0 -1.377235 7.427870 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917661 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647815 4.234228 4.799722 0.000000 5 N 5.481959 3.871545 5.596489 2.847558 0.000000 6 N 5.977013 5.175322 6.189799 3.085364 1.352498 7 N 7.665593 5.320587 5.658021 4.506132 2.188581 8 N 2.551363 5.245472 7.415647 2.764379 4.375216 9 N 9.342027 12.661528 13.163223 9.005361 10.139682 10 C 7.254486 5.837948 6.174937 4.068940 2.084567 11 C 6.630312 4.014845 5.259425 3.819740 1.343568 12 C 4.117841 2.996500 5.825890 2.421318 1.449167 13 C 4.045176 2.869713 4.882103 1.407228 2.499292 14 C 2.847113 2.994428 5.875230 2.438844 3.849283 15 C 3.697811 3.804140 5.594939 2.960282 5.057060 16 C 1.734571 4.218156 7.165848 2.938744 4.277898 17 C 1.718390 6.332748 9.531524 4.986579 5.953503 18 C 2.540040 6.338230 8.789415 4.083355 5.355008 19 C 8.187416 11.551497 12.267097 7.976857 9.148366 20 C 3.984812 7.620146 9.490175 4.756659 6.053967 21 C 4.699691 8.700238 10.839787 6.072698 7.038471 22 C 6.072297 9.922795 11.637602 6.957098 7.940334 23 C 6.758200 10.190974 11.223557 6.760832 7.982658 24 C 6.291553 9.292071 9.926921 5.609951 7.129686 25 C 4.977348 7.977279 8.988794 4.476167 6.116116 26 C 5.273561 2.370001 3.620760 2.360572 3.012961 27 C 6.427562 3.618460 2.346089 2.654422 3.657290 28 C 7.590274 4.070328 1.346323 4.037259 4.668834 29 C 7.835900 3.614004 2.350049 4.948423 5.139571 30 C 6.923948 2.343795 3.605862 4.797149 4.700832 31 C 5.610583 1.356957 4.059864 3.683406 3.672663 32 H 8.042752 6.912156 6.817797 4.792437 3.126631 33 H 6.810478 3.413935 5.071194 4.312368 2.133336 34 H 4.118817 4.772486 5.744959 0.977286 3.239579 35 H 2.847526 2.278023 6.220723 3.355049 4.117369 36 H 2.453645 7.245959 10.610120 6.049446 6.881789 37 H 4.423402 8.706351 11.363879 6.572756 7.289822 38 H 6.768926 10.780675 12.683274 7.976393 8.785412 39 H 7.115217 9.734330 9.769546 5.797318 7.455113 40 H 4.919293 7.364978 7.984300 3.632045 5.624747 41 H 6.569805 4.507250 2.584573 2.261055 3.778094 42 H 8.867505 4.502982 2.590871 5.991393 6.106914 43 H 7.360169 2.554598 4.506152 5.763594 5.427047 44 H 4.183787 2.295728 6.144319 3.359271 2.073751 45 H 3.538209 3.824595 6.766959 2.722090 2.044117 46 H 4.193712 4.642442 5.468647 2.623016 5.181004 47 H 3.433648 4.388221 6.570013 3.939718 5.961097 48 H 4.592907 3.472088 4.882131 3.366831 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432519 0.000000 9 N 9.149238 11.237203 7.628239 0.000000 10 C 1.317532 1.358382 5.738985 9.921049 0.000000 11 C 2.200630 1.319493 5.665758 11.311870 2.087747 12 C 2.439852 3.603090 3.364737 10.017480 3.477202 13 C 3.301331 4.419121 2.967163 9.999934 4.296954 14 C 4.615468 5.900642 2.476435 10.045388 5.733922 15 C 5.743527 6.938363 3.180554 10.374746 6.788691 16 C 4.729545 6.442528 1.300663 8.885581 5.999222 17 C 6.068692 8.067981 2.302818 7.749410 7.380834 18 C 5.264094 7.382410 1.381664 6.857072 6.567256 19 C 8.224869 10.370552 6.488146 1.157403 9.081986 20 C 5.637576 7.871197 2.467400 5.383584 6.858835 21 C 6.541097 8.786011 3.729547 4.825828 7.716974 22 C 7.255222 9.500271 4.874462 3.505105 8.323480 23 C 7.174305 9.384487 5.086547 2.591375 8.151599 24 C 6.358371 8.531252 4.254269 3.505662 7.339972 25 C 5.537543 7.735918 2.876123 4.827044 6.652708 26 C 4.023122 4.375572 4.426802 11.337445 4.657960 27 C 4.395609 4.489891 5.188313 11.514792 4.783617 28 C 5.476310 5.062865 6.534248 12.830130 5.627404 29 C 6.166345 5.513976 7.205057 13.913451 6.297333 30 C 5.907607 5.417294 6.681980 13.776716 6.202105 31 C 4.903155 4.865994 5.356576 12.553431 5.430106 32 H 2.098292 2.150993 6.361423 9.624999 1.081060 33 H 3.229555 2.145928 6.159722 12.257674 3.146792 34 H 3.250095 5.039145 1.920012 8.151029 4.392818 35 H 5.092197 6.131719 3.316641 10.936963 6.147879 36 H 6.943564 8.962515 3.345271 7.701455 8.240173 37 H 6.911718 9.106947 4.065512 5.629614 8.110669 38 H 8.082780 10.305942 5.830621 3.487281 9.118114 39 H 6.613931 8.678259 4.894425 3.488336 7.476707 40 H 5.132024 7.228395 2.532321 5.640006 6.226026 41 H 4.191132 4.563610 4.939683 10.716583 4.592900 42 H 7.111704 6.237874 8.277679 14.915720 7.120313 43 H 6.701046 6.082469 7.437747 14.683334 6.967179 44 H 3.266039 3.955234 4.073802 10.944640 4.121084 45 H 2.527228 4.182724 2.756296 9.189166 3.751244 46 H 5.641289 6.969475 3.005504 9.657237 6.671794 47 H 6.641869 7.926154 3.474297 10.554139 7.748314 48 H 6.090556 6.952416 4.187074 11.338824 6.994819 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390971 1.551715 0.000000 14 C 4.799087 2.544433 1.563224 0.000000 15 C 5.897785 3.918828 2.562552 1.535152 0.000000 16 C 5.462630 2.976846 2.526393 1.506937 2.481674 17 C 7.239167 4.809152 4.825258 3.916773 4.665037 18 C 6.686425 4.391024 4.275002 3.672853 4.350965 19 C 10.358458 8.947767 8.922416 8.919759 9.277895 20 C 7.391703 5.362257 5.284889 4.937154 5.489349 21 C 8.368469 6.395454 6.521932 6.142965 6.775328 22 C 9.240900 7.469351 7.586065 7.340183 7.892876 23 C 9.242322 7.658075 7.620144 7.538597 7.942873 24 C 8.367735 6.821753 6.596214 6.599911 6.886119 25 C 7.400048 5.630791 5.345116 5.240326 5.575262 26 C 3.313140 2.515600 1.525463 2.537328 2.998004 27 C 3.738788 3.583946 2.536362 3.621038 3.662666 28 C 4.396386 4.719052 3.806065 4.763660 4.651923 29 C 4.696312 5.076546 4.348405 5.118543 5.091880 30 C 4.359089 4.386281 3.844259 4.417086 4.634226 31 C 3.668998 3.103773 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221957 6.637929 7.639041 33 H 1.080374 2.860631 3.597998 4.874938 5.922448 34 H 4.401795 2.664016 1.930566 2.481924 3.077100 35 H 4.909970 2.738148 2.163835 1.091723 2.153313 36 H 8.162061 5.770286 5.884790 4.952561 5.661560 37 H 8.608950 6.547639 6.810583 6.305276 7.047600 38 H 10.072715 8.327291 8.545068 8.269008 8.869965 39 H 8.617769 7.278310 6.938182 7.076294 7.229198 40 H 6.859924 5.149784 4.633995 4.619284 4.804788 41 H 4.034635 3.830459 2.733424 3.865117 3.816604 42 H 5.526346 6.123498 5.431213 6.168418 6.054691 43 H 4.999607 5.062624 4.689743 5.088637 5.344991 44 H 2.720310 1.089660 2.184907 2.813107 4.225160 45 H 3.297645 1.089280 2.176737 2.737705 4.183420 46 H 6.079693 4.222620 2.784056 2.169344 1.091279 47 H 6.848218 4.710756 3.511996 2.171224 1.091846 48 H 5.883997 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027145 2.500934 3.716512 1.399113 22 C 5.973060 4.402209 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933601 3.763195 2.452127 2.418944 25 C 4.161033 3.753894 2.487156 3.717376 1.398333 26 C 3.869691 6.254441 5.761919 10.288486 6.767379 27 C 4.877306 7.243272 6.561743 10.530414 7.377858 28 C 6.126845 8.530635 7.910408 11.866047 8.755177 29 C 6.576015 8.989328 8.553948 12.910126 9.549256 30 C 5.870144 8.219069 7.962906 12.722903 9.093106 31 C 4.531449 6.861622 6.611897 11.479278 7.764566 32 H 6.785595 7.984379 7.082560 8.880213 7.163594 33 H 5.739857 7.647313 7.230522 11.274116 8.085492 34 H 2.440656 4.189969 3.175373 7.094634 3.780768 35 H 2.120350 4.267115 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820229 2.742044 2.723898 4.581614 2.158307 38 H 6.858799 5.066158 4.644142 2.672956 3.401453 39 H 6.184490 5.870668 4.631903 2.673274 3.401499 40 H 3.784555 4.022150 2.686844 4.590156 2.148075 41 H 4.899758 7.145564 6.290583 9.775115 6.920357 42 H 7.639173 10.054599 9.629475 13.928088 10.619054 43 H 6.510917 8.775413 8.659516 13.611477 9.864682 44 H 3.387591 5.160655 5.010455 9.858906 6.122960 45 H 2.569559 3.956073 3.547207 8.105940 4.479207 46 H 2.769335 4.791498 4.198195 8.597338 5.102163 47 H 2.685137 4.464779 4.392185 9.447907 5.588112 48 H 3.436934 5.698771 5.407203 10.257736 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031843 9.070856 9.025888 7.925292 6.718640 27 C 8.702386 9.609315 9.366051 8.152016 7.069668 28 C 10.082490 10.990730 10.724964 9.489977 8.430684 29 C 10.839081 11.846275 11.706748 10.527139 9.387316 30 C 10.316608 11.422709 11.445230 10.360561 9.133056 31 C 8.963089 10.091963 10.173963 9.140550 7.882402 32 H 7.931720 8.370258 8.093434 7.335522 6.839772 33 H 9.088224 10.046366 10.106971 9.216716 8.168219 34 H 5.105146 5.995835 5.839340 4.726852 3.539182 35 H 6.797049 8.065458 8.393855 7.543038 6.170832 36 H 2.929245 4.246303 5.260325 5.271266 4.275216 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867324 3.388192 2.140584 1.082823 41 H 8.263797 9.056479 8.681605 7.414663 6.433215 42 H 11.915795 12.912251 12.744339 11.544302 10.425932 43 H 11.040883 12.199066 12.305160 11.267166 10.007170 44 H 7.076840 8.229064 8.540039 7.772051 6.543551 45 H 5.409921 6.503123 6.798033 6.086343 4.905007 46 H 6.455289 7.444980 7.325290 6.172240 4.940586 47 H 6.782578 7.941444 8.097206 7.135612 5.821566 48 H 7.837335 8.942405 8.944919 7.837979 6.554842 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626438 5.613629 6.430608 7.190491 7.201447 33 H 3.165396 3.688436 4.093090 4.082724 3.605968 34 H 3.200432 3.617303 4.999646 5.880573 5.636123 35 H 2.762653 4.037381 4.989131 5.046225 4.094191 36 H 7.308983 8.318925 9.601061 10.029740 9.215658 37 H 8.331530 9.142551 10.508420 11.151093 10.504464 38 H 10.046141 10.630349 12.013514 12.839027 12.368977 39 H 8.149273 8.192045 9.477474 10.607208 10.582009 40 H 5.905058 6.139447 7.478405 8.484725 8.322904 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987932 4.920299 4.975413 4.040125 45 H 3.460999 4.488557 5.708032 6.129169 5.423417 46 H 3.319644 3.649078 4.727873 5.433610 5.217418 47 H 4.007886 4.724295 5.633912 5.957107 5.405102 48 H 2.671976 3.194766 3.927401 4.236600 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466993 0.000000 33 H 3.108919 4.161381 0.000000 34 H 4.434602 5.023418 4.980961 0.000000 35 H 2.827890 7.126656 4.780280 3.483903 0.000000 36 H 7.860881 8.795252 8.574485 5.230613 5.211472 37 H 9.129037 8.392780 9.261662 5.632919 6.806449 38 H 11.022808 9.122909 10.880905 7.018033 8.931553 39 H 9.437804 7.382123 9.493381 5.012892 8.081821 40 H 7.130817 6.479268 7.590603 2.756910 5.632939 41 H 3.363414 5.279386 4.251555 3.182731 4.521269 42 H 3.383811 7.968878 4.847073 6.933350 6.052404 43 H 2.132495 7.987242 4.103337 6.554122 4.562691 44 H 2.799976 5.158769 2.678052 3.644735 2.561348 45 H 4.098930 4.602296 3.784090 2.559295 3.028759 46 H 4.242243 7.414985 6.258860 2.653834 3.060114 47 H 4.428868 8.596085 6.840307 3.882036 2.514177 48 H 3.069539 7.888008 5.750274 3.754821 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317022 0.000000 38 H 4.708608 2.455982 0.000000 39 H 6.282676 4.951696 4.298186 0.000000 40 H 4.744352 4.292294 4.950949 2.470224 0.000000 41 H 8.221512 8.815234 10.099874 7.352064 5.457034 42 H 11.091010 12.233350 13.910191 11.583364 9.503084 43 H 9.723140 11.144923 13.113463 11.541446 9.239396 44 H 6.056306 7.087371 9.032895 8.286943 6.107890 45 H 4.864532 5.513100 7.318944 6.656238 4.598833 46 H 5.799060 6.885495 8.468960 6.399493 4.061801 47 H 5.351754 6.963025 8.869577 7.555283 5.164305 48 H 6.691939 8.110874 9.929637 8.105620 5.719839 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478698 5.974518 4.513827 0.000000 45 H 4.571391 7.186929 6.069471 1.770136 0.000000 46 H 3.490856 6.387334 6.050783 4.763306 4.411522 47 H 4.893559 6.870225 5.983303 4.909185 4.829086 48 H 3.557945 5.131667 4.545016 4.417850 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724514 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522732634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 367. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000327 0.000000724 0.000000341 2 9 0.000000415 0.000001110 0.000000618 3 9 -0.000000250 0.000000354 -0.000000152 4 8 -0.000000034 -0.000000121 -0.000000115 5 7 0.000000689 0.000000100 0.000000268 6 7 0.000000724 -0.000000556 0.000000364 7 7 0.000000959 -0.000000299 0.000000637 8 7 -0.000000259 0.000000116 -0.000000040 9 7 -0.000000527 -0.000002050 -0.000001175 10 6 0.000000987 -0.000001029 0.000000027 11 6 0.000000875 -0.000000373 0.000000593 12 6 0.000000590 0.000000029 0.000000341 13 6 -0.000000129 0.000000478 0.000000128 14 6 -0.000000176 0.000000634 0.000000083 15 6 -0.000000613 0.000000918 -0.000000010 16 6 0.000000306 0.000000329 0.000000274 17 6 -0.000000089 0.000000195 -0.000000066 18 6 -0.000000092 -0.000000003 -0.000000220 19 6 -0.000000328 -0.000001839 -0.000000866 20 6 -0.000000262 -0.000000518 -0.000000292 21 6 -0.000000132 -0.000000629 -0.000000499 22 6 -0.000000163 -0.000001142 -0.000000547 23 6 -0.000000369 -0.000001317 -0.000000753 24 6 -0.000000473 -0.000001113 -0.000000782 25 6 -0.000000515 -0.000000744 -0.000000564 26 6 -0.000000014 0.000000555 0.000000279 27 6 -0.000000015 0.000000331 -0.000000071 28 6 -0.000000415 0.000000636 0.000000316 29 6 0.000000010 0.000000952 0.000000293 30 6 0.000000237 0.000001113 0.000000511 31 6 0.000000039 0.000001006 0.000000521 32 1 0.000001024 -0.000001132 0.000000168 33 1 0.000000918 0.000000260 0.000000676 34 1 -0.000000190 -0.000000188 -0.000000127 35 1 -0.000000063 0.000000972 0.000000345 36 1 -0.000000033 0.000000230 0.000000058 37 1 0.000000052 -0.000000546 -0.000000155 38 1 -0.000000071 -0.000001261 -0.000000478 39 1 -0.000000621 -0.000001319 -0.000000924 40 1 -0.000000513 -0.000000570 -0.000000572 41 1 -0.000000300 0.000000077 -0.000000174 42 1 -0.000000072 0.000001097 0.000000423 43 1 0.000000278 0.000001427 0.000000748 44 1 0.000000600 0.000000489 0.000000521 45 1 0.000000496 0.000000047 0.000000403 46 1 -0.000000744 0.000000534 -0.000000259 47 1 -0.000000777 0.000001026 -0.000000065 48 1 -0.000000637 0.000001008 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 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 0.000000352 RMS 0.000000079 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= 1.55D-11 DEPred=-1.02D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00256 0.00312 0.00377 0.00792 Eigenvalues --- 0.00895 0.01010 0.01388 0.01478 0.01644 Eigenvalues --- 0.01817 0.01895 0.02031 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02224 0.02226 Eigenvalues --- 0.02237 0.02240 0.02256 0.02260 0.02266 Eigenvalues --- 0.02277 0.02297 0.02299 0.02328 0.02343 Eigenvalues --- 0.02490 0.02518 0.02543 0.03216 0.04387 Eigenvalues --- 0.04641 0.04951 0.05160 0.05432 0.05522 Eigenvalues --- 0.05607 0.05983 0.06662 0.06744 0.07056 Eigenvalues --- 0.07453 0.08398 0.08552 0.09534 0.12730 Eigenvalues --- 0.15221 0.15766 0.15815 0.15984 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16039 0.16095 0.16229 0.17138 0.17352 Eigenvalues --- 0.18694 0.19434 0.20875 0.22038 0.22294 Eigenvalues --- 0.22607 0.23007 0.23332 0.23383 0.23694 Eigenvalues --- 0.24157 0.24258 0.24545 0.24863 0.24988 Eigenvalues --- 0.24997 0.25118 0.25730 0.25878 0.26327 Eigenvalues --- 0.27788 0.29182 0.29599 0.30156 0.30380 Eigenvalues --- 0.31597 0.32986 0.34003 0.34549 0.34661 Eigenvalues --- 0.34709 0.34907 0.34948 0.35064 0.35486 Eigenvalues --- 0.35535 0.35569 0.35590 0.35606 0.35672 Eigenvalues --- 0.35793 0.35928 0.36061 0.36260 0.36386 Eigenvalues --- 0.38721 0.40541 0.40785 0.42369 0.42780 Eigenvalues --- 0.43314 0.43741 0.46027 0.46108 0.46838 Eigenvalues --- 0.46962 0.47118 0.47267 0.47463 0.47765 Eigenvalues --- 0.48269 0.48608 0.49694 0.51596 0.52063 Eigenvalues --- 0.52645 0.53128 0.54033 0.55924 0.60096 Eigenvalues --- 0.65143 0.66897 1.31305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.51788224D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30023510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86277 0.00000 0.00000 -0.00000 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-0.00000 0.01493 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000336 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.091350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926404 6.673643 2 9 0 -1.989255 10.819232 2.821695 3 9 0 2.367740 9.376056 -0.054747 4 8 0 1.084462 8.418391 4.470005 5 7 0 1.125848 11.197504 5.089250 6 7 0 2.143286 10.918484 5.935546 7 7 0 2.702146 12.623057 4.566783 8 7 0 -0.492355 7.381525 6.489987 9 7 0 3.769330 4.254718 11.990095 10 6 0 3.060311 11.796596 5.583583 11 6 0 1.480238 12.213055 4.284116 12 6 0 -0.101816 10.427951 5.115923 13 6 0 -0.055081 9.191354 4.179725 14 6 0 -1.351201 8.339276 4.373895 15 6 0 -1.368985 7.117950 3.443982 16 6 0 -1.478362 7.879577 5.803360 17 6 0 -2.193865 7.228644 8.034158 18 6 0 -0.874546 7.012723 7.765492 19 6 0 2.985405 4.722516 11.278611 20 6 0 0.121012 6.429809 8.682265 21 6 0 -0.114484 6.371324 10.060177 22 6 0 0.818204 5.810017 10.914149 23 6 0 2.013894 5.301854 10.397244 24 6 0 2.264429 5.361900 9.023769 25 6 0 1.322489 5.922383 8.177979 26 6 0 0.069845 9.649357 2.730013 27 6 0 1.179013 9.294906 1.966262 28 6 0 1.283480 9.734325 0.658423 29 6 0 0.320694 10.524813 0.057916 30 6 0 -0.791105 10.885668 0.808389 31 6 0 -0.892896 10.445734 2.114709 32 1 0 4.018860 11.847971 6.080809 33 1 0 0.825188 12.618351 3.526584 34 1 0 0.912719 7.973411 5.322991 35 1 0 -2.207698 8.974803 4.140701 36 1 0 -2.744133 7.002840 8.934763 37 1 0 -1.027584 6.782072 10.475288 38 1 0 0.628856 5.770785 11.980396 39 1 0 3.191712 4.967732 8.624613 40 1 0 1.511261 5.963573 7.112533 41 1 0 1.954021 8.677457 2.398988 42 1 0 0.441067 10.847325 -0.969030 43 1 0 -1.579568 11.502629 0.394538 44 1 0 -0.929741 11.081052 4.841410 45 1 0 -0.239992 10.104684 6.146911 46 1 0 -0.486864 6.499195 3.616881 47 1 0 -2.259973 6.514125 3.627456 48 1 0 -1.377286 7.427905 2.397734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917696 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647830 4.234229 4.799719 0.000000 5 N 5.482028 3.871532 5.596487 2.847568 0.000000 6 N 5.977100 5.175308 6.189756 3.085350 1.352497 7 N 7.665662 5.320560 5.658037 4.506160 2.188581 8 N 2.551364 5.245465 7.415648 2.764375 4.375197 9 N 9.342028 12.661504 13.163235 9.005357 10.139622 10 C 7.254570 5.837926 6.174904 4.068943 2.084567 11 C 6.630371 4.014822 5.259463 3.819773 1.343568 12 C 4.117903 2.996500 5.825892 2.421320 1.449166 13 C 4.045201 2.869714 4.882103 1.407228 2.499293 14 C 2.847111 2.994431 5.875228 2.438842 3.849283 15 C 3.697769 3.804138 5.594932 2.960282 5.057061 16 C 1.734573 4.218164 7.165847 2.938745 4.277909 17 C 1.718390 6.332768 9.531526 4.986593 5.953556 18 C 2.540040 6.338234 8.789419 4.083362 5.355020 19 C 8.187417 11.551477 12.267108 7.976854 9.148312 20 C 3.984813 7.620140 9.490181 4.756662 6.053955 21 C 4.699688 8.700245 10.839812 6.072724 7.038505 22 C 6.072295 9.922795 11.637627 6.957119 7.940347 23 C 6.758201 10.190957 11.223567 6.760830 7.982614 24 C 6.291556 9.292041 9.926912 5.609923 7.129593 25 C 4.977351 7.977253 8.988781 4.476136 6.116030 26 C 5.273579 2.370001 3.620760 2.360571 3.012956 27 C 6.427570 3.618460 2.346089 2.654420 3.657288 28 C 7.590280 4.070328 1.346324 4.037257 4.668829 29 C 7.835910 3.614004 2.350049 4.948422 5.139563 30 C 6.923966 2.343795 3.605862 4.797148 4.700821 31 C 5.610606 1.356958 4.059864 3.683406 3.672652 32 H 8.042843 6.912133 6.817742 4.792432 3.126630 33 H 6.810521 3.413911 5.071280 4.312415 2.133337 34 H 4.118834 4.772487 5.744960 0.977286 3.239574 35 H 2.847530 2.278028 6.220725 3.355048 4.117363 36 H 2.453644 7.245985 10.610123 6.049463 6.881856 37 H 4.423397 8.706375 11.363917 6.572801 7.289906 38 H 6.768923 10.780683 12.683310 7.976426 8.785453 39 H 7.115221 9.734286 9.769521 5.797269 7.454975 40 H 4.919301 7.364939 7.984266 3.631976 5.624612 41 H 6.569808 4.507250 2.584573 2.261052 3.778097 42 H 8.867513 4.502982 2.590871 5.991391 6.106906 43 H 7.360189 2.554597 4.506153 5.763593 5.427034 44 H 4.183847 2.295728 6.144326 3.359273 2.073748 45 H 3.538287 3.824600 6.766959 2.722090 2.044120 46 H 4.193672 4.642437 5.468633 2.623013 5.181006 47 H 3.433579 4.388221 6.570008 3.939717 5.961097 48 H 4.592869 3.472082 4.882128 3.366834 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445682 6.432512 0.000000 9 N 9.149172 11.237149 7.628241 0.000000 10 C 1.317533 1.358382 5.738976 9.920989 0.000000 11 C 2.200630 1.319493 5.665746 11.311816 2.087747 12 C 2.439853 3.603089 3.364711 10.017425 3.477202 13 C 3.301318 4.419129 2.967154 9.999918 4.296948 14 C 4.615464 5.900645 2.476439 10.045395 5.733920 15 C 5.743518 6.938371 3.180582 10.374797 6.788688 16 C 4.729563 6.442544 1.300663 8.885582 5.999240 17 C 6.068770 8.068042 2.302818 7.749411 7.380912 18 C 5.264121 7.382432 1.381664 6.857073 6.567287 19 C 8.224812 10.370507 6.488148 1.157403 9.081936 20 C 5.637576 7.871198 2.467400 5.383585 6.858841 21 C 6.541159 8.786065 3.729550 4.825828 7.717045 22 C 7.255257 9.500305 4.874465 3.505105 8.323527 23 C 7.174262 9.384454 5.086548 2.591374 8.151564 24 C 6.358257 8.531162 4.254267 3.505662 7.339865 25 C 5.537440 7.735840 2.876120 4.827045 6.652616 26 C 4.023094 4.375571 4.426798 11.337435 4.657938 27 C 4.395571 4.489903 5.188312 11.514793 4.783591 28 C 5.476270 5.062871 6.534248 12.830133 5.627370 29 C 6.166308 5.513966 7.205057 13.913449 6.297295 30 C 5.907577 5.417273 6.681978 13.776705 6.202070 31 C 4.903130 4.865976 5.356573 12.553417 5.430079 32 H 2.098292 2.150993 6.361417 9.624937 1.081060 33 H 3.229555 2.145928 6.159710 12.257624 3.146792 34 H 3.250073 5.039158 1.920011 8.151023 4.392813 35 H 5.092193 6.131710 3.316638 10.936958 6.147873 36 H 6.943662 8.962592 3.345271 7.701456 8.240271 37 H 6.911843 9.107053 4.065518 5.629613 8.110802 38 H 8.082853 10.306009 5.830625 3.487281 9.118200 39 H 6.613753 8.678114 4.894423 3.488337 7.476531 40 H 5.131851 7.228262 2.532317 5.640006 6.225865 41 H 4.191095 4.563638 4.939683 10.716590 4.592881 42 H 7.111665 6.237863 8.277680 14.915720 7.120273 43 H 6.701018 6.082439 7.437744 14.683319 6.967143 44 H 3.266046 3.955225 4.073772 10.944578 4.121084 45 H 2.527243 4.182725 2.756263 9.189100 3.751253 46 H 5.641278 6.969489 3.005541 9.657306 6.671793 47 H 6.641864 7.926160 3.474327 10.554201 7.748313 48 H 6.090541 6.952421 4.187099 11.338878 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526142 0.000000 13 C 3.390985 1.551716 0.000000 14 C 4.799091 2.544432 1.563223 0.000000 15 C 5.897796 3.918828 2.562551 1.535152 0.000000 16 C 5.462641 2.976854 2.526396 1.506938 2.481673 17 C 7.239213 4.809192 4.825275 3.916773 4.665018 18 C 6.686437 4.391025 4.275006 3.672856 4.350975 19 C 10.358411 8.947717 8.922402 8.919766 9.277943 20 C 7.391695 5.362237 5.284885 4.937158 5.489375 21 C 8.368503 6.395469 6.521948 6.142972 6.775342 22 C 9.240916 7.469349 7.586075 7.340190 7.892900 23 C 9.242285 7.658032 7.620132 7.538603 7.942917 24 C 8.367652 6.821675 6.596182 6.599915 6.886177 25 C 7.399974 5.630717 5.345083 5.240329 5.575315 26 C 3.313154 2.515600 1.525464 2.537328 2.998001 27 C 3.738820 3.583947 2.536362 3.621037 3.662661 28 C 4.396415 4.719054 3.806065 4.763658 4.651917 29 C 4.696325 5.076547 4.348405 5.118543 5.091874 30 C 4.359086 4.386282 3.844260 4.417086 4.634220 31 C 3.668993 3.103773 2.557282 3.122680 3.614938 32 H 3.131453 4.464015 5.221947 6.637926 7.639034 33 H 1.080374 2.860627 3.598024 4.874945 5.922469 34 H 4.401809 2.664005 1.930564 2.481930 3.077119 35 H 4.909961 2.738145 2.163834 1.091724 2.153314 36 H 8.162119 5.770335 5.884810 4.952559 5.661533 37 H 8.609028 6.547692 6.810618 6.305285 7.047598 38 H 10.072757 8.327308 8.545088 8.269017 8.869982 39 H 8.617643 7.278202 6.938132 7.076297 7.229269 40 H 6.859806 5.149673 4.633936 4.619286 4.804859 41 H 4.034679 3.830461 2.733424 3.865115 3.816601 42 H 5.526358 6.123500 5.431213 6.168418 6.054684 43 H 4.999593 5.062624 4.689743 5.088638 5.344985 44 H 2.720295 1.089660 2.184906 2.813100 4.225153 45 H 3.297640 1.089280 2.176737 2.737707 4.183423 46 H 6.079711 4.222619 2.784053 2.169343 1.091279 47 H 6.848225 4.710755 3.511995 2.171224 1.091846 48 H 5.884008 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418993 23 C 6.320149 5.196338 4.265710 1.433971 2.792211 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869693 6.254453 5.761923 10.288478 6.767379 27 C 4.877306 7.243280 6.561747 10.530415 7.377862 28 C 6.126845 8.530641 7.910412 11.866051 8.755181 29 C 6.576017 8.989336 8.553952 12.910125 9.549258 30 C 5.870148 8.219081 7.962910 12.722893 9.093105 31 C 4.531454 6.861637 6.611902 11.479266 7.764564 32 H 6.785616 7.984467 7.082598 8.880162 7.163608 33 H 5.739863 7.647342 7.230525 11.274071 8.085478 34 H 2.440661 4.189984 3.175381 7.094629 3.780771 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184489 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022158 2.686847 4.590155 2.148075 41 H 4.899756 7.145569 6.290587 9.775123 6.920362 42 H 7.639175 10.054606 9.629479 13.928088 10.619057 43 H 6.510922 8.775426 8.659519 13.611464 9.864679 44 H 3.387591 5.160688 5.010449 9.858849 6.122933 45 H 2.569570 3.956125 3.547207 8.105878 4.479179 46 H 2.769334 4.791480 4.198211 8.597403 5.102200 47 H 2.685132 4.464743 4.392192 9.447965 5.588139 48 H 3.436934 5.698753 5.407213 10.257787 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384469 0.000000 26 C 8.031860 9.070869 9.025882 7.925267 6.718615 27 C 8.702409 9.609335 9.366053 8.151998 7.069648 28 C 10.082512 10.990750 10.724968 9.489962 8.430667 29 C 10.839099 11.846291 11.706748 10.527122 9.387299 30 C 10.316622 11.422718 11.445224 10.360539 9.133035 31 C 8.963102 10.091971 10.173953 9.140524 7.882378 32 H 7.931807 8.370320 8.093402 7.335405 6.839674 33 H 9.088243 10.046371 10.106935 9.216645 8.168156 34 H 5.105170 5.995853 5.839337 4.726825 3.539151 35 H 6.797047 8.065454 8.393851 7.543033 6.170827 36 H 2.929236 4.246297 5.260326 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263823 9.056504 8.681612 7.414648 6.433196 42 H 11.915814 12.912267 12.744341 11.544287 10.425916 43 H 11.040894 12.199072 12.305150 11.267143 10.007149 44 H 7.076843 8.229051 8.539989 7.771972 6.543478 45 H 5.409933 6.503114 6.797978 6.086250 4.904919 46 H 6.455314 7.445018 7.325349 6.172317 4.940656 47 H 6.782582 7.941464 8.097258 7.135688 5.821637 48 H 7.837351 8.942431 8.944963 7.838036 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626408 5.613588 6.430558 7.190440 7.201403 33 H 3.165438 3.688507 4.093164 4.082778 3.605992 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762655 4.037383 4.989134 5.046229 4.094196 36 H 7.308998 8.318933 9.601067 10.029750 9.215673 37 H 8.331564 9.142589 10.508456 11.151126 10.504492 38 H 10.046164 10.630380 12.013545 12.839053 12.368996 39 H 8.149232 8.192010 9.477444 10.607176 10.581973 40 H 5.905013 6.139404 7.478368 8.484691 8.322869 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987936 4.920305 4.975420 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319636 3.649067 4.727860 5.433597 5.217407 47 H 4.007885 4.724292 5.633907 5.957103 5.405100 48 H 2.671975 3.194765 3.927398 4.236593 3.850422 31 32 33 34 35 31 C 0.000000 32 H 6.466960 0.000000 33 H 3.108934 4.161381 0.000000 34 H 4.434602 5.023408 4.980985 0.000000 35 H 2.827894 7.126650 4.780270 3.483905 0.000000 36 H 7.860900 8.795364 8.574522 5.230629 5.211472 37 H 9.129066 8.392936 9.261717 5.632960 6.806448 38 H 11.022824 9.123017 10.880930 7.018061 8.931550 39 H 9.437763 7.381924 9.493277 5.012846 8.081814 40 H 7.130777 6.479093 7.590507 2.756840 5.632935 41 H 3.363414 5.279350 4.251633 3.182732 4.521270 42 H 3.383811 7.968822 4.847126 6.933351 6.052408 43 H 2.132495 7.987199 4.103341 6.554122 4.562695 44 H 2.799979 5.158772 2.678027 3.644724 2.561338 45 H 4.098933 4.602309 3.784078 2.559280 3.028759 46 H 4.242235 7.414978 6.258890 2.653856 3.060113 47 H 4.428866 8.596081 6.840320 3.882052 2.514178 48 H 3.069533 7.887993 5.750299 3.754841 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950949 2.470223 0.000000 41 H 8.221518 8.815275 10.099910 7.352031 5.456988 42 H 11.091018 12.233382 13.910217 11.583335 9.503053 43 H 9.723156 11.144948 13.113477 11.541410 9.239363 44 H 6.056350 7.087411 9.032900 8.286838 6.107789 45 H 4.864594 5.513157 7.318956 6.656116 4.598708 46 H 5.799034 6.885503 8.468990 6.399584 4.061894 47 H 5.351707 6.963002 8.869583 7.555381 5.164406 48 H 6.691914 8.110874 9.929656 8.105691 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478702 5.974525 4.513831 0.000000 45 H 4.571389 7.186931 6.069474 1.770136 0.000000 46 H 3.490846 6.387321 6.050773 4.763300 4.411525 47 H 4.893555 6.870220 5.983300 4.909178 4.829089 48 H 3.557947 5.131660 4.545007 4.417843 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519993776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000026 -0.000029 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 1319. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000109 0.000000814 0.000000174 2 9 0.000000460 0.000001051 0.000000641 3 9 -0.000000415 0.000000427 -0.000000069 4 8 -0.000000135 -0.000000138 0.000000078 5 7 0.000000614 0.000000188 0.000000142 6 7 0.000000768 -0.000000359 0.000000318 7 7 0.000000975 -0.000000465 0.000000352 8 7 -0.000000240 -0.000000037 0.000000262 9 7 -0.000000599 -0.000002034 -0.000001238 10 6 0.000000983 -0.000001131 0.000000450 11 6 0.000001114 -0.000000077 0.000000616 12 6 0.000000271 -0.000000340 0.000000398 13 6 0.000000250 0.000000853 0.000000012 14 6 -0.000000288 0.000000308 0.000000267 15 6 -0.000000392 0.000000881 -0.000000037 16 6 -0.000000436 0.000000546 -0.000000043 17 6 -0.000000162 0.000000323 0.000000077 18 6 0.000000039 -0.000000090 -0.000000645 19 6 -0.000000167 -0.000001909 -0.000000730 20 6 -0.000000213 -0.000000520 -0.000000123 21 6 -0.000000104 -0.000000728 -0.000000491 22 6 -0.000000008 -0.000001114 -0.000000559 23 6 -0.000000629 -0.000001201 -0.000000778 24 6 -0.000000542 -0.000001139 -0.000000875 25 6 -0.000000330 -0.000000781 -0.000000509 26 6 -0.000000168 0.000000510 0.000000308 27 6 -0.000000091 0.000000399 -0.000000068 28 6 -0.000000103 0.000000480 0.000000265 29 6 -0.000000118 0.000001029 0.000000305 30 6 0.000000253 0.000001125 0.000000411 31 6 0.000000071 0.000000925 0.000000749 32 1 0.000001003 -0.000001050 0.000000148 33 1 0.000000890 0.000000192 0.000000665 34 1 -0.000000146 -0.000000110 -0.000000181 35 1 -0.000000112 0.000000972 0.000000323 36 1 0.000000000 0.000000235 0.000000085 37 1 0.000000042 -0.000000474 -0.000000142 38 1 -0.000000036 -0.000001231 -0.000000512 39 1 -0.000000640 -0.000001390 -0.000000915 40 1 -0.000000583 -0.000000632 -0.000000561 41 1 -0.000000288 0.000000109 -0.000000178 42 1 -0.000000074 0.000001107 0.000000411 43 1 0.000000275 0.000001427 0.000000704 44 1 0.000000647 0.000000512 0.000000550 45 1 0.000000610 0.000000005 0.000000331 46 1 -0.000000877 0.000000539 -0.000000327 47 1 -0.000000836 0.000000985 -0.000000080 48 1 -0.000000644 0.000001008 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000075 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 29 DE= -8.59D-11 DEPred=-6.09D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00288 0.00327 0.00377 0.00766 Eigenvalues --- 0.00888 0.01005 0.01413 0.01460 0.01643 Eigenvalues --- 0.01817 0.01895 0.02040 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02227 Eigenvalues --- 0.02236 0.02240 0.02255 0.02261 0.02266 Eigenvalues --- 0.02278 0.02298 0.02299 0.02330 0.02349 Eigenvalues --- 0.02494 0.02515 0.02543 0.03218 0.04389 Eigenvalues --- 0.04637 0.04936 0.05156 0.05428 0.05523 Eigenvalues --- 0.05608 0.05990 0.06573 0.06742 0.07017 Eigenvalues --- 0.07354 0.08383 0.08559 0.09529 0.12726 Eigenvalues --- 0.15170 0.15751 0.15823 0.15984 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16036 0.16107 0.16237 0.17125 0.17290 Eigenvalues --- 0.18711 0.19434 0.20922 0.22038 0.22258 Eigenvalues --- 0.22689 0.23008 0.23320 0.23346 0.23707 Eigenvalues --- 0.24172 0.24294 0.24541 0.24838 0.24987 Eigenvalues --- 0.24998 0.25117 0.25752 0.25898 0.26332 Eigenvalues --- 0.27705 0.29150 0.29600 0.30184 0.30437 Eigenvalues --- 0.31588 0.32993 0.33991 0.34552 0.34660 Eigenvalues --- 0.34708 0.34926 0.34940 0.35064 0.35488 Eigenvalues --- 0.35534 0.35570 0.35590 0.35605 0.35679 Eigenvalues --- 0.35797 0.35930 0.36057 0.36259 0.36383 Eigenvalues --- 0.38789 0.40530 0.40852 0.42377 0.42780 Eigenvalues --- 0.43264 0.43674 0.45937 0.46108 0.46866 Eigenvalues --- 0.46978 0.47191 0.47264 0.47472 0.47864 Eigenvalues --- 0.48259 0.48614 0.49750 0.51734 0.52061 Eigenvalues --- 0.52645 0.53188 0.54044 0.55899 0.60085 Eigenvalues --- 0.65014 0.66894 1.31330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.94144385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30281247D-03 Quartic linear search produced a step of -0.13746. Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 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 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -0.00000 -0.00000 -0.00000 -0.00000 2.15216 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 1.96771 0.00000 -0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 -0.00000 0.00000 -0.00000 1.91524 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14201 A41 2.15749 -0.00000 -0.00000 0.00000 -0.00000 2.15749 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 -0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 -0.00000 0.00000 0.00000 2.09966 A77 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 0.00000 0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 -0.00000 0.00000 3.14187 D1 0.00036 0.00000 -0.00000 -0.00000 -0.00000 0.00036 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 -3.11454 D5 1.27099 -0.00000 0.00000 -0.00000 0.00000 1.27099 D6 -0.83645 0.00000 0.00000 -0.00000 0.00000 -0.83645 D7 -2.93528 -0.00000 0.00000 -0.00000 0.00000 -2.93527 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 -0.00000 -0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 0.00000 -0.00000 0.00000 0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D13 0.03453 0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55928 -0.00000 -0.00000 0.00000 -0.00000 -1.55928 D15 2.58155 -0.00000 -0.00000 0.00000 -0.00000 2.58155 D16 0.54193 -0.00000 -0.00000 0.00000 -0.00000 0.54192 D17 1.55262 -0.00000 -0.00000 0.00000 -0.00000 1.55262 D18 -0.58973 -0.00000 -0.00001 0.00000 -0.00000 -0.58973 D19 -2.62936 -0.00000 -0.00001 0.00000 -0.00000 -2.62936 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 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 -0.00000 -0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D26 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12023 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.278979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926416 6.673646 2 9 0 -1.989256 10.819227 2.821695 3 9 0 2.367745 9.376062 -0.054745 4 8 0 1.084464 8.418393 4.470007 5 7 0 1.125843 11.197509 5.089249 6 7 0 2.143281 10.918492 5.935547 7 7 0 2.702139 12.623063 4.566781 8 7 0 -0.492354 7.381521 6.489986 9 7 0 3.769326 4.254707 11.990093 10 6 0 3.060304 11.796604 5.583582 11 6 0 1.480230 12.213059 4.284114 12 6 0 -0.101818 10.427949 5.115923 13 6 0 -0.055080 9.191353 4.179725 14 6 0 -1.351199 8.339273 4.373894 15 6 0 -1.368981 7.117946 3.443982 16 6 0 -1.478360 7.879576 5.803359 17 6 0 -2.193861 7.228656 8.034161 18 6 0 -0.874544 7.012725 7.765492 19 6 0 2.985402 4.722507 11.278610 20 6 0 0.121012 6.429808 8.682265 21 6 0 -0.114479 6.371331 10.060177 22 6 0 0.818208 5.810023 10.914150 23 6 0 2.013892 5.301847 10.397244 24 6 0 2.264423 5.361884 9.023767 25 6 0 1.322484 5.922370 8.177978 26 6 0 0.069846 9.649356 2.730013 27 6 0 1.179016 9.294908 1.966263 28 6 0 1.283484 9.734328 0.658425 29 6 0 0.320696 10.524814 0.057917 30 6 0 -0.791105 10.885666 0.808390 31 6 0 -0.892895 10.445731 2.114709 32 1 0 4.018854 11.847983 6.080808 33 1 0 0.825180 12.618353 3.526582 34 1 0 0.912721 7.973411 5.322992 35 1 0 -2.207696 8.974798 4.140698 36 1 0 -2.744127 7.002858 8.934770 37 1 0 -1.027575 6.782088 10.475290 38 1 0 0.628864 5.770797 11.980397 39 1 0 3.191701 4.967707 8.624610 40 1 0 1.511253 5.963554 7.112531 41 1 0 1.954025 8.677461 2.398989 42 1 0 0.441069 10.847327 -0.969028 43 1 0 -1.579569 11.502625 0.394538 44 1 0 -0.929746 11.081048 4.841410 45 1 0 -0.239992 10.104682 6.146911 46 1 0 -0.486860 6.499191 3.616882 47 1 0 -2.259969 6.514120 3.627454 48 1 0 -1.377281 7.427900 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917687 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647827 4.234228 4.799720 0.000000 5 N 5.482017 3.871529 5.596486 2.847571 0.000000 6 N 5.977090 5.175305 6.189755 3.085352 1.352498 7 N 7.665652 5.320557 5.658032 4.506161 2.188581 8 N 2.551364 5.245464 7.415649 2.764376 4.375202 9 N 9.342028 12.661505 13.163238 9.005357 10.139633 10 C 7.254560 5.837923 6.174900 4.068944 2.084567 11 C 6.630360 4.014819 5.259461 3.819775 1.343568 12 C 4.117892 2.996498 5.825891 2.421320 1.449167 13 C 4.045197 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994430 5.875229 2.438843 3.849284 15 C 3.697775 3.804137 5.594935 2.960284 5.057063 16 C 1.734572 4.218161 7.165848 2.938745 4.277909 17 C 1.718390 6.332761 9.531526 4.986590 5.953548 18 C 2.540040 6.338230 8.789419 4.083360 5.355020 19 C 8.187417 11.551477 12.267110 7.976855 9.148322 20 C 3.984813 7.620138 9.490182 4.756661 6.053959 21 C 4.699688 8.700241 10.839810 6.072720 7.038502 22 C 6.072294 9.922792 11.637626 6.957116 7.940347 23 C 6.758201 10.190957 11.223569 6.760830 7.982622 24 C 6.291556 9.292043 9.926917 5.609927 7.129608 25 C 4.977351 7.977254 8.988786 4.476140 6.116044 26 C 5.273575 2.370001 3.620760 2.360571 3.012955 27 C 6.427569 3.618460 2.346089 2.654421 3.657288 28 C 7.590278 4.070327 1.346324 4.037258 4.668828 29 C 7.835907 3.614004 2.350049 4.948423 5.139560 30 C 6.923961 2.343795 3.605861 4.797149 4.700818 31 C 5.610600 1.356957 4.059864 3.683406 3.672650 32 H 8.042834 6.912130 6.817739 4.792433 3.126631 33 H 6.810510 3.413909 5.071278 4.312418 2.133336 34 H 4.118831 4.772486 5.744961 0.977286 3.239577 35 H 2.847528 2.278026 6.220725 3.355049 4.117363 36 H 2.453644 7.245977 10.610123 6.049459 6.881845 37 H 4.423397 8.706368 11.363913 6.572794 7.289896 38 H 6.768922 10.780678 12.683307 7.976421 8.785449 39 H 7.115221 9.734291 9.769529 5.797276 7.454997 40 H 4.919301 7.364943 7.984274 3.631985 5.624633 41 H 6.569808 4.507250 2.584573 2.261054 3.778098 42 H 8.867511 4.502982 2.590871 5.991392 6.106903 43 H 7.360183 2.554598 4.506152 5.763593 5.427031 44 H 4.183832 2.295726 6.144326 3.359273 2.073749 45 H 3.538276 3.824599 6.766958 2.722089 2.044120 46 H 4.193678 4.642437 5.468637 2.623017 5.181010 47 H 3.433590 4.388220 6.570010 3.939719 5.961099 48 H 4.592874 3.472082 4.882130 3.366835 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432516 0.000000 9 N 9.149185 11.237164 7.628241 0.000000 10 C 1.317533 1.358382 5.738982 9.921003 0.000000 11 C 2.200630 1.319493 5.665750 11.311828 2.087747 12 C 2.439853 3.603090 3.364713 10.017430 3.477203 13 C 3.301319 4.419129 2.967155 9.999920 4.296948 14 C 4.615466 5.900645 2.476439 10.045395 5.733921 15 C 5.743521 6.938372 3.180579 10.374794 6.788689 16 C 4.729563 6.442544 1.300663 8.885582 5.999241 17 C 6.068762 8.068034 2.302818 7.749411 7.380904 18 C 5.264122 7.382432 1.381664 6.857073 6.567287 19 C 8.224824 10.370520 6.488148 1.157403 9.081949 20 C 5.637580 7.871203 2.467400 5.383585 6.858846 21 C 6.541156 8.786062 3.729550 4.825828 7.717042 22 C 7.255258 9.500306 4.874465 3.505105 8.323527 23 C 7.174272 9.384465 5.086548 2.591375 8.151575 24 C 6.358276 8.531181 4.254268 3.505662 7.339886 25 C 5.537458 7.735856 2.876121 4.827045 6.652633 26 C 4.023093 4.375570 4.426798 11.337437 4.657936 27 C 4.395571 4.489901 5.188313 11.514795 4.783589 28 C 5.476268 5.062867 6.534248 12.830135 5.627367 29 C 6.166306 5.513961 7.205057 13.913451 6.297291 30 C 5.907574 5.417268 6.681977 13.776706 6.202066 31 C 4.903128 4.865973 5.356572 12.553418 5.430076 32 H 2.098292 2.150992 6.361423 9.624955 1.081060 33 H 3.229555 2.145928 6.159714 12.257634 3.146792 34 H 3.250077 5.039160 1.920011 8.151024 4.392815 35 H 5.092193 6.131710 3.316638 10.936959 6.147872 36 H 6.943651 8.962580 3.345271 7.701455 8.240260 37 H 6.911833 9.107043 4.065517 5.629613 8.110791 38 H 8.082849 10.306005 5.830624 3.487281 9.118196 39 H 6.613781 8.678141 4.894424 3.488337 7.476560 40 H 5.131877 7.228286 2.532318 5.640006 6.225891 41 H 4.191095 4.563636 4.939684 10.716592 4.592880 42 H 7.111663 6.237857 8.277680 14.915722 7.120269 43 H 6.701015 6.082434 7.437743 14.683320 6.967139 44 H 3.266045 3.955227 4.073771 10.944582 4.121085 45 H 2.527242 4.182725 2.756265 9.189103 3.751252 46 H 5.641283 6.969493 3.005539 9.657303 6.671797 47 H 6.641867 7.926161 3.474325 10.554198 7.748315 48 H 6.090543 6.952420 4.187096 11.338875 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897797 3.918828 2.562552 1.535152 0.000000 16 C 5.462641 2.976851 2.526395 1.506938 2.481674 17 C 7.239204 4.809183 4.825271 3.916772 4.665022 18 C 6.686436 4.391022 4.275004 3.672855 4.350975 19 C 10.358421 8.947721 8.922403 8.919765 9.277940 20 C 7.391698 5.362237 5.284885 4.937158 5.489374 21 C 8.368500 6.395464 6.521945 6.142971 6.775342 22 C 9.240916 7.469346 7.586073 7.340189 7.892900 23 C 9.242294 7.658035 7.620133 7.538603 7.942914 24 C 8.367668 6.821683 6.596186 6.599916 6.886173 25 C 7.399988 5.630725 5.345087 5.240330 5.575312 26 C 3.313154 2.515600 1.525463 2.537328 2.998002 27 C 3.738819 3.583947 2.536362 3.621038 3.662664 28 C 4.396413 4.719053 3.806065 4.763658 4.651919 29 C 4.696321 5.076546 4.348405 5.118543 5.091875 30 C 4.359082 4.386281 3.844260 4.417086 4.634221 31 C 3.668990 3.103772 2.557282 3.122679 3.614938 32 H 3.131453 4.464016 5.221947 6.637927 7.639036 33 H 1.080374 2.860629 3.598025 4.874946 5.922470 34 H 4.401812 2.664005 1.930565 2.481930 3.077119 35 H 4.909960 2.738145 2.163834 1.091724 2.153313 36 H 8.162107 5.770324 5.884805 4.952559 5.661539 37 H 8.609018 6.547682 6.810612 6.305283 7.047599 38 H 10.072753 8.327303 8.545084 8.269015 8.869982 39 H 8.617666 7.278215 6.938140 7.076298 7.229264 40 H 6.859827 5.149687 4.633944 4.619286 4.804854 41 H 4.034679 3.830461 2.733424 3.865117 3.816604 42 H 5.526354 6.123499 5.431213 6.168418 6.054686 43 H 4.999589 5.062623 4.689743 5.088637 5.344986 44 H 2.720297 1.089660 2.184905 2.813099 4.225152 45 H 3.297640 1.089280 2.176737 2.737708 4.183424 46 H 6.079715 4.222621 2.784056 2.169343 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884008 4.244485 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254450 5.761922 10.288480 6.767378 27 C 4.877306 7.243278 6.561746 10.530417 7.377862 28 C 6.126845 8.530639 7.910411 11.866053 8.755181 29 C 6.576016 8.989334 8.553951 12.910127 9.549258 30 C 5.870146 8.219077 7.962908 12.722895 9.093104 31 C 4.531452 6.861632 6.611899 11.479267 7.764563 32 H 6.785617 7.984460 7.082600 8.880178 7.163614 33 H 5.739862 7.647334 7.230524 11.274080 8.085481 34 H 2.440661 4.189981 3.175379 7.094630 3.780771 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290588 9.775125 6.920364 42 H 7.639174 10.054604 9.629478 13.928090 10.619057 43 H 6.510920 8.775421 8.659517 13.611465 9.864678 44 H 3.387587 5.160675 5.010444 9.858852 6.122931 45 H 2.569569 3.956115 3.547204 8.105881 4.479179 46 H 2.769336 4.791485 4.198212 8.597400 5.102199 47 H 2.685134 4.464751 4.392194 9.447962 5.588139 48 H 3.436934 5.698756 5.407212 10.257784 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031857 9.070866 9.025883 7.925271 6.718619 27 C 8.702406 9.609333 9.366055 8.152003 7.069653 28 C 10.082510 10.990748 10.724970 9.489966 8.430671 29 C 10.839096 11.846289 11.706748 10.527126 9.387302 30 C 10.316619 11.422715 11.445224 10.360543 9.133038 31 C 8.963098 10.091968 10.173953 9.140527 7.882380 32 H 7.931805 8.370322 8.093416 7.335429 6.839694 33 H 9.088240 10.046371 10.106942 9.216659 8.168169 34 H 5.105166 5.995851 5.839337 4.726828 3.539155 35 H 6.797046 8.065454 8.393851 7.543034 6.170828 36 H 2.929236 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056503 8.681614 7.414653 6.433201 42 H 11.915811 12.912265 12.744342 11.544291 10.425920 43 H 11.040890 12.199069 12.305150 11.267146 10.007152 44 H 7.076837 8.229047 8.539991 7.771979 6.543483 45 H 5.409928 6.503111 6.797981 6.086257 4.904926 46 H 6.455314 7.445017 7.325346 6.172312 4.940652 47 H 6.782584 7.941465 8.097255 7.135683 5.821633 48 H 7.837350 8.942430 8.944960 7.838032 6.554889 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626406 5.613586 6.430555 7.190436 7.201399 33 H 3.165437 3.688507 4.093162 4.082775 3.605988 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762655 4.037383 4.989133 5.046228 4.094194 36 H 7.308995 8.318932 9.601066 10.029747 9.215668 37 H 8.331559 9.142584 10.508452 11.151120 10.504486 38 H 10.046160 10.630377 12.013541 12.839049 12.368991 39 H 8.149239 8.192018 9.477451 10.607183 10.581980 40 H 5.905019 6.139411 7.478376 8.484698 8.322874 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987937 4.920305 4.975420 4.040129 45 H 3.460999 4.488556 5.708032 6.129170 5.423419 46 H 3.319639 3.649071 4.727864 5.433601 5.217409 47 H 4.007886 4.724294 5.633909 5.957104 5.405100 48 H 2.671976 3.194767 3.927400 4.236595 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466957 0.000000 33 H 3.108931 4.161381 0.000000 34 H 4.434602 5.023411 4.980988 0.000000 35 H 2.827892 7.126650 4.780269 3.483906 0.000000 36 H 7.860894 8.795354 8.574511 5.230626 5.211471 37 H 9.129060 8.392926 9.261708 5.632954 6.806447 38 H 11.022820 9.123013 10.880926 7.018057 8.931550 39 H 9.437769 7.381958 9.493298 5.012853 8.081816 40 H 7.130783 6.479122 7.590526 2.756849 5.632936 41 H 3.363414 5.279349 4.251634 3.182734 4.521270 42 H 3.383811 7.968818 4.847122 6.933352 6.052406 43 H 2.132495 7.987195 4.103336 6.554122 4.562693 44 H 2.799978 5.158773 2.678030 3.644723 2.561336 45 H 4.098933 4.602308 3.784079 2.559278 3.028760 46 H 4.242236 7.414983 6.258894 2.653859 3.060114 47 H 4.428866 8.596084 6.840320 3.882054 2.514177 48 H 3.069534 7.887994 5.750299 3.754841 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815271 10.099907 7.352039 5.456997 42 H 11.091016 12.233377 13.910214 11.583342 9.503059 43 H 9.723151 11.144942 13.113473 11.541415 9.239368 44 H 6.056336 7.087399 9.032893 8.286849 6.107799 45 H 4.864582 5.513146 7.318950 6.656127 4.598720 46 H 5.799041 6.885504 8.468990 6.399578 4.061887 47 H 5.351717 6.963007 8.869586 7.555374 5.164397 48 H 6.691919 8.110875 9.929656 8.105686 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478703 5.974525 4.513831 0.000000 45 H 4.571389 7.186930 6.069474 1.770136 0.000000 46 H 3.490851 6.387324 6.050774 4.763300 4.411526 47 H 4.893559 6.870221 5.983300 4.909176 4.829090 48 H 3.557949 5.131662 4.545008 4.417842 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520925713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3162 2702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2684 19. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000107 0.000000685 0.000000242 2 9 0.000000368 0.000001103 0.000000627 3 9 -0.000000386 0.000000406 -0.000000069 4 8 -0.000000116 -0.000000010 -0.000000120 5 7 0.000000687 0.000000008 0.000000393 6 7 0.000000783 -0.000000626 0.000000235 7 7 0.000000905 -0.000000411 0.000000499 8 7 -0.000000133 -0.000000032 -0.000000045 9 7 -0.000000441 -0.000002109 -0.000001092 10 6 0.000000880 -0.000000885 0.000000329 11 6 0.000001056 -0.000000205 0.000000388 12 6 0.000000397 0.000000087 0.000000429 13 6 0.000000100 0.000000468 0.000000132 14 6 -0.000000210 0.000000618 0.000000224 15 6 -0.000000537 0.000000897 -0.000000026 16 6 -0.000000306 0.000000587 0.000000030 17 6 -0.000000221 0.000000180 0.000000074 18 6 -0.000000105 0.000000041 -0.000000237 19 6 -0.000000546 -0.000001695 -0.000001080 20 6 -0.000000251 -0.000000534 -0.000000275 21 6 -0.000000105 -0.000000657 -0.000000305 22 6 -0.000000069 -0.000001177 -0.000000560 23 6 -0.000000350 -0.000001344 -0.000000718 24 6 -0.000000473 -0.000001131 -0.000000686 25 6 -0.000000381 -0.000000806 -0.000000571 26 6 -0.000000018 0.000000539 0.000000237 27 6 -0.000000175 0.000000370 0.000000036 28 6 -0.000000140 0.000000546 0.000000118 29 6 -0.000000059 0.000000966 0.000000345 30 6 0.000000159 0.000001134 0.000000540 31 6 0.000000151 0.000000955 0.000000518 32 1 0.000001002 -0.000001131 0.000000166 33 1 0.000000920 0.000000211 0.000000672 34 1 -0.000000192 -0.000000172 -0.000000170 35 1 -0.000000050 0.000000889 0.000000313 36 1 -0.000000040 0.000000199 0.000000054 37 1 0.000000044 -0.000000537 -0.000000162 38 1 -0.000000079 -0.000001257 -0.000000529 39 1 -0.000000640 -0.000001307 -0.000000932 40 1 -0.000000525 -0.000000575 -0.000000602 41 1 -0.000000297 0.000000080 -0.000000149 42 1 -0.000000055 0.000001101 0.000000396 43 1 0.000000284 0.000001433 0.000000731 44 1 0.000000663 0.000000499 0.000000608 45 1 0.000000542 0.000000001 0.000000335 46 1 -0.000000755 0.000000533 -0.000000261 47 1 -0.000000759 0.000001050 -0.000000071 48 1 -0.000000634 0.000001015 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 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 0.000000324 RMS 0.000000064 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= 3.55D-11 DEPred=-9.28D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00243 0.00306 0.00381 0.00796 Eigenvalues --- 0.00901 0.01019 0.01393 0.01492 0.01647 Eigenvalues --- 0.01818 0.01896 0.02037 0.02120 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02227 Eigenvalues --- 0.02236 0.02240 0.02259 0.02260 0.02266 Eigenvalues --- 0.02278 0.02297 0.02300 0.02328 0.02347 Eigenvalues --- 0.02495 0.02518 0.02544 0.03218 0.04388 Eigenvalues --- 0.04644 0.04955 0.05161 0.05457 0.05525 Eigenvalues --- 0.05608 0.05981 0.06675 0.06744 0.07071 Eigenvalues --- 0.07516 0.08436 0.08555 0.09537 0.12734 Eigenvalues --- 0.15279 0.15765 0.15857 0.15988 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16037 0.16125 0.16250 0.17172 0.17341 Eigenvalues --- 0.18708 0.19431 0.20892 0.22038 0.22290 Eigenvalues --- 0.22589 0.23008 0.23337 0.23383 0.23704 Eigenvalues --- 0.24184 0.24477 0.24538 0.24846 0.24992 Eigenvalues --- 0.24998 0.25110 0.25742 0.25892 0.26358 Eigenvalues --- 0.27853 0.29227 0.29605 0.30210 0.30487 Eigenvalues --- 0.31686 0.33000 0.34002 0.34557 0.34663 Eigenvalues --- 0.34710 0.34934 0.34969 0.35071 0.35491 Eigenvalues --- 0.35536 0.35571 0.35592 0.35608 0.35687 Eigenvalues --- 0.35800 0.35933 0.36059 0.36264 0.36378 Eigenvalues --- 0.38897 0.40565 0.40820 0.42404 0.42791 Eigenvalues --- 0.43292 0.43691 0.46011 0.46110 0.46879 Eigenvalues --- 0.47004 0.47223 0.47267 0.47492 0.47929 Eigenvalues --- 0.48276 0.48619 0.49808 0.51842 0.52090 Eigenvalues --- 0.52643 0.53246 0.54040 0.55906 0.60140 Eigenvalues --- 0.65072 0.66934 1.31438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.74510955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54709 0.45291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 0.00000 -0.00000 0.00000 -0.00000 2.95406 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 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.022309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926406 6.673642 2 9 0 -1.989255 10.819233 2.821698 3 9 0 2.367734 9.376056 -0.054752 4 8 0 1.084463 8.418394 4.470005 5 7 0 1.125848 11.197505 5.089251 6 7 0 2.143280 10.918487 5.935556 7 7 0 2.702154 12.623048 4.566782 8 7 0 -0.492354 7.381525 6.489986 9 7 0 3.769329 4.254721 11.990097 10 6 0 3.060310 11.796592 5.583591 11 6 0 1.480245 12.213049 4.284112 12 6 0 -0.101817 10.427951 5.115923 13 6 0 -0.055081 9.191356 4.179725 14 6 0 -1.351200 8.339275 4.373894 15 6 0 -1.368982 7.117948 3.443982 16 6 0 -1.478361 7.879577 5.803359 17 6 0 -2.193864 7.228644 8.034156 18 6 0 -0.874545 7.012723 7.765490 19 6 0 2.985405 4.722518 11.278613 20 6 0 0.121012 6.429809 8.682265 21 6 0 -0.114485 6.371323 10.060176 22 6 0 0.818202 5.810017 10.914149 23 6 0 2.013893 5.301855 10.397245 24 6 0 2.264430 5.361902 9.023770 25 6 0 1.322490 5.922384 8.177980 26 6 0 0.069844 9.649358 2.730012 27 6 0 1.179010 9.294907 1.966260 28 6 0 1.283476 9.734326 0.658421 29 6 0 0.320689 10.524814 0.057915 30 6 0 -0.791109 10.885670 0.808391 31 6 0 -0.892897 10.445736 2.114711 32 1 0 4.018858 11.847969 6.080821 33 1 0 0.825201 12.618342 3.526574 34 1 0 0.912720 7.973413 5.322991 35 1 0 -2.207698 8.974801 4.140698 36 1 0 -2.744132 7.002841 8.934762 37 1 0 -1.027586 6.782070 10.475287 38 1 0 0.628854 5.770784 11.980395 39 1 0 3.191714 4.967735 8.624615 40 1 0 1.511263 5.963575 7.112534 41 1 0 1.954019 8.677457 2.398984 42 1 0 0.441060 10.847326 -0.969031 43 1 0 -1.579572 11.502631 0.394541 44 1 0 -0.929741 11.081053 4.841409 45 1 0 -0.239993 10.104684 6.146911 46 1 0 -0.486861 6.499193 3.616882 47 1 0 -2.259970 6.514123 3.627454 48 1 0 -1.377281 7.427903 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917692 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647830 4.234228 4.799721 0.000000 5 N 5.482026 3.871531 5.596492 2.847567 0.000000 6 N 5.977094 5.175308 6.189770 3.085353 1.352498 7 N 7.665661 5.320563 5.658035 4.506152 2.188581 8 N 2.551363 5.245464 7.415649 2.764376 4.375196 9 N 9.342028 12.661503 13.163241 9.005358 10.139621 10 C 7.254565 5.837927 6.174914 4.068940 2.084567 11 C 6.630371 4.014824 5.259458 3.819765 1.343568 12 C 4.117901 2.996497 5.825894 2.421320 1.449167 13 C 4.045200 2.869713 4.882103 1.407228 2.499293 14 C 2.847111 2.994431 5.875226 2.438842 3.849283 15 C 3.697770 3.804141 5.594929 2.960282 5.057061 16 C 1.734572 4.218162 7.165846 2.938745 4.277908 17 C 1.718390 6.332765 9.531526 4.986593 5.953554 18 C 2.540040 6.338231 8.789420 4.083362 5.355019 19 C 8.187417 11.551475 12.267114 7.976855 9.148311 20 C 3.984813 7.620138 9.490184 4.756663 6.053955 21 C 4.699688 8.700243 10.839815 6.072725 7.038505 22 C 6.072294 9.922793 11.637631 6.957120 7.940347 23 C 6.758201 10.190955 11.223571 6.760831 7.982613 24 C 6.291557 9.292040 9.926916 5.609924 7.129592 25 C 4.977352 7.977251 8.988785 4.476137 6.116029 26 C 5.273577 2.370001 3.620760 2.360572 3.012957 27 C 6.427569 3.618460 2.346089 2.654421 3.657292 28 C 7.590278 4.070327 1.346324 4.037258 4.668833 29 C 7.835907 3.614004 2.350049 4.948423 5.139566 30 C 6.923963 2.343795 3.605861 4.797149 4.700823 31 C 5.610603 1.356957 4.059864 3.683406 3.672653 32 H 8.042837 6.912134 6.817757 4.792430 3.126631 33 H 6.810524 3.413914 5.071264 4.312405 2.133337 34 H 4.118834 4.772485 5.744962 0.977286 3.239572 35 H 2.847529 2.278027 6.220722 3.355049 4.117365 36 H 2.453644 7.245981 10.610122 6.049462 6.881854 37 H 4.423396 8.706372 11.363920 6.572802 7.289906 38 H 6.768922 10.780680 12.683314 7.976427 8.785452 39 H 7.115222 9.734286 9.769527 5.797270 7.454974 40 H 4.919301 7.364938 7.984269 3.631977 5.624611 41 H 6.569808 4.507250 2.584573 2.261055 3.778101 42 H 8.867510 4.502982 2.590871 5.991393 6.106909 43 H 7.360185 2.554598 4.506152 5.763594 5.427035 44 H 4.183846 2.295724 6.144326 3.359272 2.073749 45 H 3.538284 3.824596 6.766961 2.722090 2.044119 46 H 4.193672 4.642440 5.468633 2.623015 5.181007 47 H 3.433582 4.388223 6.570003 3.939717 5.961098 48 H 4.592870 3.472086 4.882122 3.366833 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445679 6.432508 0.000000 9 N 9.149169 11.237141 7.628241 0.000000 10 C 1.317533 1.358382 5.738972 9.920981 0.000000 11 C 2.200630 1.319493 5.665744 11.311812 2.087747 12 C 2.439853 3.603090 3.364711 10.017425 3.477203 13 C 3.301321 4.419125 2.967154 9.999919 4.296948 14 C 4.615465 5.900643 2.476439 10.045395 5.733920 15 C 5.743520 6.938367 3.180581 10.374796 6.788686 16 C 4.729560 6.442541 1.300663 8.885582 5.999237 17 C 6.068763 8.068040 2.302818 7.749410 7.380906 18 C 5.264117 7.382428 1.381664 6.857073 6.567281 19 C 8.224808 10.370499 6.488148 1.157403 9.081928 20 C 5.637572 7.871194 2.467400 5.383585 6.858835 21 C 6.541155 8.786062 3.729550 4.825828 7.717039 22 C 7.255253 9.500301 4.874465 3.505105 8.323520 23 C 7.174258 9.384448 5.086548 2.591375 8.151557 24 C 6.358254 8.531154 4.254268 3.505662 7.339858 25 C 5.537437 7.735833 2.876121 4.827045 6.652609 26 C 4.023100 4.375570 4.426798 11.337437 4.657941 27 C 4.395582 4.489900 5.188313 11.514796 4.783597 28 C 5.476281 5.062870 6.534248 12.830137 5.627378 29 C 6.166317 5.513968 7.205057 13.913452 6.297304 30 C 5.907583 5.417276 6.681977 13.776706 6.202076 31 C 4.903134 4.865978 5.356572 12.553417 5.430082 32 H 2.098292 2.150992 6.361412 9.624927 1.081060 33 H 3.229555 2.145928 6.159709 12.257620 3.146792 34 H 3.250073 5.039149 1.920011 8.151024 4.392807 35 H 5.092194 6.131712 3.316638 10.936958 6.147874 36 H 6.943654 8.962590 3.345271 7.701455 8.240265 37 H 6.911838 9.107053 4.065518 5.629613 8.110797 38 H 8.082848 10.306006 5.830625 3.487281 9.118194 39 H 6.613752 8.678104 4.894423 3.488337 7.476523 40 H 5.131850 7.228254 2.532317 5.640006 6.225858 41 H 4.191107 4.563632 4.939684 10.716594 4.592887 42 H 7.111676 6.237865 8.277679 14.915723 7.120283 43 H 6.701023 6.082443 7.437743 14.683320 6.967149 44 H 3.266044 3.955228 4.073772 10.944579 4.121085 45 H 2.527240 4.182726 2.756262 9.189100 3.751252 46 H 5.641281 6.969485 3.005539 9.657305 6.671791 47 H 6.641865 7.926158 3.474327 10.554201 7.748312 48 H 6.090543 6.952416 4.187097 11.338876 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390981 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897793 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976853 2.526396 1.506938 2.481673 17 C 7.239213 4.809191 4.825275 3.916772 4.665017 18 C 6.686436 4.391025 4.275006 3.672855 4.350974 19 C 10.358407 8.947717 8.922403 8.919765 9.277942 20 C 7.391693 5.362237 5.284885 4.937158 5.489374 21 C 8.368503 6.395470 6.521949 6.142972 6.775340 22 C 9.240915 7.469349 7.586076 7.340190 7.892899 23 C 9.242282 7.658032 7.620133 7.538603 7.942916 24 C 8.367647 6.821675 6.596183 6.599915 6.886176 25 C 7.399970 5.630717 5.345084 5.240329 5.575314 26 C 3.313150 2.515600 1.525463 2.537327 2.998001 27 C 3.738814 3.583948 2.536362 3.621036 3.662659 28 C 4.396410 4.719055 3.806065 4.763656 4.651915 29 C 4.696322 5.076547 4.348405 5.118541 5.091873 30 C 4.359085 4.386281 3.844260 4.417085 4.634221 31 C 3.668992 3.103772 2.557282 3.122679 3.614939 32 H 3.131453 4.464016 5.221947 6.637925 7.639033 33 H 1.080374 2.860630 3.598018 4.874945 5.922465 34 H 4.401802 2.664004 1.930565 2.481930 3.077118 35 H 4.909963 2.738146 2.163834 1.091724 2.153313 36 H 8.162119 5.770334 5.884809 4.952559 5.661534 37 H 8.609030 6.547693 6.810619 6.305284 7.047596 38 H 10.072757 8.327309 8.545089 8.269016 8.869981 39 H 8.617637 7.278202 6.938134 7.076297 7.229269 40 H 6.859800 5.149674 4.633937 4.619285 4.804858 41 H 4.034672 3.830463 2.733425 3.865114 3.816598 42 H 5.526356 6.123500 5.431213 6.168416 6.054683 43 H 4.999594 5.062623 4.689743 5.088637 5.344987 44 H 2.720300 1.089660 2.184906 2.813102 4.225154 45 H 3.297642 1.089280 2.176737 2.737707 4.183423 46 H 6.079708 4.222620 2.784055 2.169343 1.091279 47 H 6.848223 4.710756 3.511996 2.171224 1.091846 48 H 5.884004 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869693 6.254452 5.761923 10.288480 6.767379 27 C 4.877305 7.243279 6.561747 10.530419 7.377863 28 C 6.126844 8.530639 7.910412 11.866055 8.755183 29 C 6.576015 8.989335 8.553951 12.910128 9.549259 30 C 5.870146 8.219078 7.962909 12.722894 9.093105 31 C 4.531452 6.861635 6.611900 11.479266 7.764563 32 H 6.785612 7.984459 7.082592 8.880152 7.163600 33 H 5.739864 7.647345 7.230526 11.274068 8.085478 34 H 2.440661 4.189984 3.175381 7.094630 3.780772 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022158 2.686847 4.590155 2.148075 41 H 4.899756 7.145569 6.290589 9.775127 6.920365 42 H 7.639173 10.054604 9.629478 13.928091 10.619058 43 H 6.510920 8.775423 8.659517 13.611465 9.864678 44 H 3.387592 5.160687 5.010450 9.858850 6.122934 45 H 2.569569 3.956123 3.547207 8.105878 4.479179 46 H 2.769334 4.791479 4.198209 8.597402 5.102198 47 H 2.685133 4.464744 4.392192 9.447965 5.588139 48 H 3.436933 5.698753 5.407211 10.257785 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031861 9.070870 9.025884 7.925269 6.718617 27 C 8.702411 9.609337 9.366056 8.152001 7.069651 28 C 10.082514 10.990753 10.724971 9.489965 8.430670 29 C 10.839100 11.846292 11.706750 10.527125 9.387301 30 C 10.316621 11.422718 11.445224 10.360540 9.133036 31 C 8.963101 10.091970 10.173953 9.140524 7.882378 32 H 7.931799 8.370312 8.093393 7.335396 6.839666 33 H 9.088245 10.046372 10.106933 9.216641 8.168153 34 H 5.105171 5.995854 5.839338 4.726826 3.539152 35 H 6.797047 8.065455 8.393851 7.543033 6.170828 36 H 2.929234 4.246296 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263826 9.056508 8.681616 7.414652 6.433199 42 H 11.915814 12.912269 12.744343 11.544290 10.425918 43 H 11.040893 12.199071 12.305150 11.267143 10.007150 44 H 7.076844 8.229052 8.539990 7.771973 6.543479 45 H 5.409934 6.503115 6.797979 6.086250 4.904919 46 H 6.455311 7.445015 7.325347 6.172315 4.940655 47 H 6.782582 7.941463 8.097258 7.135688 5.821638 48 H 7.837349 8.942429 8.944961 7.838035 6.554891 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626412 5.613597 6.430570 7.190451 7.201411 33 H 3.165429 3.688493 4.093149 4.082767 3.605985 34 H 3.200433 3.617305 4.999649 5.880575 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308997 8.318933 9.601066 10.029748 9.215671 37 H 8.331565 9.142590 10.508458 11.151126 10.504491 38 H 10.046164 10.630382 12.013547 12.839054 12.368995 39 H 8.149234 8.192014 9.477448 10.607180 10.581975 40 H 5.905014 6.139406 7.478371 8.484693 8.322870 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987936 4.920304 4.975418 4.040127 45 H 3.460999 4.488558 5.708034 6.129171 5.423418 46 H 3.319638 3.649068 4.727861 5.433600 5.217410 47 H 4.007884 4.724289 5.633903 5.957101 5.405099 48 H 2.671974 3.194761 3.927393 4.236592 3.850423 31 32 33 34 35 31 C 0.000000 32 H 6.466964 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023403 4.980977 0.000000 35 H 2.827892 7.126652 4.780273 3.483906 0.000000 36 H 7.860897 8.795356 8.574526 5.230629 5.211472 37 H 9.129065 8.392929 9.261722 5.632960 6.806449 38 H 11.022824 9.123009 10.880933 7.018062 8.931551 39 H 9.437765 7.381916 9.493271 5.012848 8.081815 40 H 7.130778 6.479086 7.590501 2.756840 5.632935 41 H 3.363414 5.279359 4.251619 3.182734 4.521268 42 H 3.383811 7.968835 4.847115 6.933352 6.052404 43 H 2.132495 7.987206 4.103338 6.554122 4.562693 44 H 2.799976 5.158773 2.678035 3.644723 2.561340 45 H 4.098931 4.602306 3.784082 2.559279 3.028759 46 H 4.242238 7.414978 6.258885 2.653857 3.060114 47 H 4.428866 8.596081 6.840317 3.882053 2.514177 48 H 3.069535 7.887993 5.750293 3.754839 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950949 2.470223 0.000000 41 H 8.221519 8.815278 10.099914 7.352035 5.456990 42 H 11.091016 12.233382 13.910219 11.583339 9.503055 43 H 9.723153 11.144947 13.113476 11.541411 9.239364 44 H 6.056350 7.087412 9.032901 8.286839 6.107789 45 H 4.864593 5.513158 7.318957 6.656116 4.598708 46 H 5.799033 6.885500 8.468988 6.399583 4.061892 47 H 5.351709 6.963001 8.869583 7.555382 5.164406 48 H 6.691914 8.110873 9.929654 8.105689 5.719903 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478703 5.974523 4.513828 0.000000 45 H 4.571392 7.186931 6.069472 1.770137 0.000000 46 H 3.490845 6.387323 6.050776 4.763302 4.411525 47 H 4.893552 6.870217 5.983300 4.909179 4.829089 48 H 3.557941 5.131658 4.545010 4.417844 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521542745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3607 3358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1365 732. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000085 0.000000732 0.000000251 2 9 0.000000333 0.000001099 0.000000627 3 9 -0.000000396 0.000000438 -0.000000038 4 8 -0.000000146 0.000000022 -0.000000112 5 7 0.000000759 -0.000000145 0.000000333 6 7 0.000000736 -0.000000615 0.000000197 7 7 0.000000939 -0.000000448 0.000000483 8 7 -0.000000132 -0.000000097 -0.000000033 9 7 -0.000000516 -0.000002096 -0.000001162 10 6 0.000000877 -0.000000844 0.000000302 11 6 0.000001022 -0.000000035 0.000000540 12 6 0.000000437 0.000000103 0.000000388 13 6 0.000000096 0.000000399 0.000000109 14 6 -0.000000224 0.000000583 0.000000179 15 6 -0.000000547 0.000000840 -0.000000045 16 6 -0.000000377 0.000000490 -0.000000004 17 6 -0.000000131 0.000000320 0.000000085 18 6 -0.000000094 -0.000000057 -0.000000252 19 6 -0.000000294 -0.000001825 -0.000000838 20 6 -0.000000221 -0.000000513 -0.000000277 21 6 -0.000000111 -0.000000655 -0.000000410 22 6 -0.000000167 -0.000001048 -0.000000509 23 6 -0.000000406 -0.000001321 -0.000000783 24 6 -0.000000484 -0.000001214 -0.000000820 25 6 -0.000000475 -0.000000733 -0.000000560 26 6 -0.000000008 0.000000530 0.000000259 27 6 -0.000000175 0.000000401 0.000000032 28 6 -0.000000100 0.000000540 0.000000098 29 6 -0.000000072 0.000000969 0.000000376 30 6 0.000000146 0.000001122 0.000000514 31 6 0.000000172 0.000000947 0.000000519 32 1 0.000000989 -0.000001128 0.000000170 33 1 0.000000896 0.000000199 0.000000684 34 1 -0.000000169 -0.000000153 -0.000000153 35 1 -0.000000018 0.000000924 0.000000350 36 1 -0.000000035 0.000000265 0.000000058 37 1 0.000000089 -0.000000491 -0.000000160 38 1 -0.000000033 -0.000001219 -0.000000503 39 1 -0.000000654 -0.000001381 -0.000000924 40 1 -0.000000557 -0.000000636 -0.000000583 41 1 -0.000000269 0.000000086 -0.000000138 42 1 -0.000000049 0.000001108 0.000000396 43 1 0.000000286 0.000001421 0.000000726 44 1 0.000000643 0.000000472 0.000000606 45 1 0.000000555 0.000000036 0.000000366 46 1 -0.000000784 0.000000546 -0.000000277 47 1 -0.000000774 0.000001039 -0.000000072 48 1 -0.000000641 0.000001022 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 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 0.000000347 RMS 0.000000067 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= -4.68D-11 DEPred=-1.02D-11 R= 4.58D+00 Trust test= 4.58D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00291 0.00338 0.00377 0.00760 Eigenvalues --- 0.00877 0.01014 0.01444 0.01468 0.01644 Eigenvalues --- 0.01818 0.01897 0.02049 0.02119 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02228 Eigenvalues --- 0.02238 0.02240 0.02257 0.02261 0.02266 Eigenvalues --- 0.02280 0.02297 0.02301 0.02326 0.02348 Eigenvalues --- 0.02495 0.02520 0.02550 0.03218 0.04382 Eigenvalues --- 0.04639 0.04940 0.05162 0.05427 0.05522 Eigenvalues --- 0.05607 0.06002 0.06569 0.06745 0.07008 Eigenvalues --- 0.07348 0.08392 0.08561 0.09534 0.12696 Eigenvalues --- 0.15131 0.15720 0.15829 0.15981 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16033 0.16105 0.16245 0.17110 0.17283 Eigenvalues --- 0.18710 0.19404 0.21088 0.22038 0.22213 Eigenvalues --- 0.22755 0.23011 0.23253 0.23358 0.23700 Eigenvalues --- 0.24143 0.24256 0.24530 0.24817 0.24988 Eigenvalues --- 0.24997 0.25119 0.25742 0.25887 0.26330 Eigenvalues --- 0.27740 0.29186 0.29610 0.30143 0.30459 Eigenvalues --- 0.31688 0.33006 0.34006 0.34551 0.34659 Eigenvalues --- 0.34707 0.34920 0.34938 0.35077 0.35487 Eigenvalues --- 0.35535 0.35569 0.35592 0.35605 0.35693 Eigenvalues --- 0.35803 0.35932 0.36052 0.36263 0.36367 Eigenvalues --- 0.38807 0.40492 0.40862 0.42385 0.42780 Eigenvalues --- 0.43215 0.43631 0.45832 0.46110 0.46875 Eigenvalues --- 0.46995 0.47220 0.47267 0.47482 0.47839 Eigenvalues --- 0.48255 0.48616 0.49820 0.51871 0.52100 Eigenvalues --- 0.52608 0.53230 0.54043 0.55847 0.60078 Eigenvalues --- 0.64743 0.66917 1.31398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.03779435D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17202978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91524 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 0.000212 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.249095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926460 6.673660 2 9 0 -1.989259 10.819214 2.821689 3 9 0 2.367759 9.376073 -0.054737 4 8 0 1.084471 8.418399 4.470011 5 7 0 1.125830 11.197521 5.089243 6 7 0 2.143278 10.918512 5.935531 7 7 0 2.702100 12.623104 4.566776 8 7 0 -0.492353 7.381507 6.489982 9 7 0 3.769309 4.254658 11.990083 10 6 0 3.060285 11.796642 5.583568 11 6 0 1.480197 12.213084 4.284114 12 6 0 -0.101822 10.427948 5.115924 13 6 0 -0.055076 9.191353 4.179726 14 6 0 -1.351191 8.339264 4.373892 15 6 0 -1.368956 7.117931 3.443988 16 6 0 -1.478355 7.879577 5.803359 17 6 0 -2.193849 7.228697 8.034175 18 6 0 -0.874539 7.012734 7.765496 19 6 0 2.985389 4.722469 11.278602 20 6 0 0.121013 6.429806 8.682266 21 6 0 -0.114464 6.371356 10.060182 22 6 0 0.818219 5.810035 10.914152 23 6 0 2.013883 5.301821 10.397239 24 6 0 2.264399 5.361831 9.023759 25 6 0 1.322465 5.922329 8.177972 26 6 0 0.069851 9.649356 2.730014 27 6 0 1.179025 9.294913 1.966267 28 6 0 1.283493 9.734332 0.658428 29 6 0 0.320702 10.524812 0.057918 30 6 0 -0.791103 10.885658 0.808387 31 6 0 -0.892894 10.445724 2.114707 32 1 0 4.018837 11.848031 6.080788 33 1 0 0.825135 12.618373 3.526590 34 1 0 0.912725 7.973409 5.322991 35 1 0 -2.207691 8.974781 4.140686 36 1 0 -2.744112 7.002921 8.934791 37 1 0 -1.027544 6.782143 10.475300 38 1 0 0.628886 5.770831 11.980402 39 1 0 3.191663 4.967623 8.624596 40 1 0 1.511221 5.963491 7.112522 41 1 0 1.954036 8.677471 2.398996 42 1 0 0.441076 10.847324 -0.969028 43 1 0 -1.579569 11.502612 0.394532 44 1 0 -0.929759 11.081037 4.841417 45 1 0 -0.239986 10.104679 6.146913 46 1 0 -0.486834 6.499181 3.616900 47 1 0 -2.259943 6.514102 3.627456 48 1 0 -1.377248 7.427879 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917666 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647821 4.234229 4.799720 0.000000 5 N 5.481983 3.871524 5.596480 2.847574 0.000000 6 N 5.977067 5.175300 6.189735 3.085350 1.352497 7 N 7.665615 5.320545 5.658037 4.506177 2.188581 8 N 2.551363 5.245467 7.415651 2.764381 4.375220 9 N 9.342028 12.661514 13.163242 9.005363 10.139670 10 C 7.254532 5.837914 6.174888 4.068953 2.084567 11 C 6.630320 4.014808 5.259470 3.819789 1.343569 12 C 4.117856 2.996501 5.825891 2.421319 1.449167 13 C 4.045183 2.869714 4.882103 1.407228 2.499294 14 C 2.847112 2.994431 5.875229 2.438842 3.849285 15 C 3.697799 3.804146 5.594937 2.960279 5.057063 16 C 1.734571 4.218156 7.165849 2.938746 4.277908 17 C 1.718390 6.332747 9.531526 4.986586 5.953525 18 C 2.540040 6.338226 8.789420 4.083361 5.355020 19 C 8.187416 11.551485 12.267114 7.976861 9.148357 20 C 3.984813 7.620139 9.490184 4.756664 6.053973 21 C 4.699688 8.700235 10.839804 6.072713 7.038497 22 C 6.072295 9.922789 11.637621 6.957112 7.940352 23 C 6.758200 10.190963 11.223572 6.760835 7.982652 24 C 6.291556 9.292056 9.926929 5.609943 7.129659 25 C 4.977351 7.977265 8.988798 4.476157 6.116091 26 C 5.273565 2.370001 3.620760 2.360572 3.012950 27 C 6.427564 3.618461 2.346089 2.654421 3.657284 28 C 7.590274 4.070328 1.346323 4.037258 4.668822 29 C 7.835899 3.614004 2.350049 4.948422 5.139552 30 C 6.923949 2.343795 3.605861 4.797149 4.700810 31 C 5.610585 1.356957 4.059864 3.683406 3.672643 32 H 8.042811 6.912121 6.817720 4.792440 3.126630 33 H 6.810463 3.413894 5.071302 4.312434 2.133336 34 H 4.118826 4.772486 5.744959 0.977286 3.239591 35 H 2.847526 2.278025 6.220720 3.355049 4.117365 36 H 2.453644 7.245958 10.610123 6.049454 6.881814 37 H 4.423397 8.706353 11.363900 6.572780 7.289869 38 H 6.768923 10.780672 12.683298 7.976412 8.785442 39 H 7.115220 9.734310 9.769549 5.797300 7.455067 40 H 4.919299 7.364961 7.984296 3.632018 5.624700 41 H 6.569806 4.507250 2.584573 2.261054 3.778096 42 H 8.867504 4.502982 2.590871 5.991392 6.106895 43 H 7.360169 2.554598 4.506152 5.763594 5.427023 44 H 4.183780 2.295733 6.144335 3.359272 2.073748 45 H 3.538241 3.824608 6.766954 2.722082 2.044120 46 H 4.193700 4.642448 5.468649 2.623012 5.181011 47 H 3.433629 4.388225 6.570012 3.939716 5.961099 48 H 4.592897 3.472095 4.882127 3.366825 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445714 6.432541 0.000000 9 N 9.149236 11.237229 7.628241 0.000000 10 C 1.317533 1.358383 5.739010 9.921072 0.000000 11 C 2.200630 1.319493 5.665769 11.311876 2.087746 12 C 2.439853 3.603089 3.364722 10.017446 3.477203 13 C 3.301316 4.419134 2.967160 9.999927 4.296950 14 C 4.615469 5.900649 2.476437 10.045392 5.733926 15 C 5.743518 6.938378 3.180564 10.374769 6.788691 16 C 4.729569 6.442546 1.300663 8.885582 5.999247 17 C 6.068749 8.068011 2.302818 7.749410 7.380889 18 C 5.264133 7.382439 1.381664 6.857073 6.567299 19 C 8.224872 10.370579 6.488148 1.157403 9.082013 20 C 5.637606 7.871227 2.467400 5.383585 6.858877 21 C 6.541161 8.786063 3.729549 4.825828 7.717048 22 C 7.255273 9.500321 4.874464 3.505105 8.323547 23 C 7.174315 9.384515 5.086548 2.591375 8.151631 24 C 6.358344 8.531258 4.254268 3.505662 7.339969 25 C 5.537520 7.735924 2.876122 4.827045 6.652707 26 C 4.023083 4.375570 4.426801 11.337443 4.657930 27 C 4.395556 4.489906 5.188316 11.514800 4.783582 28 C 5.476251 5.062868 6.534251 12.830140 5.627354 29 C 6.166289 5.513954 7.205059 13.913457 6.297276 30 C 5.907561 5.417257 6.681979 13.776714 6.202051 31 C 4.903118 4.865964 5.356575 12.553425 5.430065 32 H 2.098292 2.150992 6.361455 9.625037 1.081060 33 H 3.229555 2.145928 6.159727 12.257676 3.146792 34 H 3.250093 5.039186 1.920016 8.151030 4.392838 35 H 5.092199 6.131710 3.316640 10.936962 6.147876 36 H 6.943630 8.962547 3.345271 7.701455 8.240236 37 H 6.911813 9.107015 4.065516 5.629613 8.110770 38 H 8.082851 10.306004 5.830623 3.487281 9.118201 39 H 6.613870 8.678247 4.894424 3.488337 7.476672 40 H 5.131962 7.228379 2.532318 5.640006 6.225990 41 H 4.191081 4.563649 4.939687 10.716596 4.592877 42 H 7.111645 6.237848 8.277681 14.915728 7.120251 43 H 6.701002 6.082418 7.437745 14.683328 6.967123 44 H 3.266046 3.955224 4.073772 10.944593 4.121084 45 H 2.527243 4.182723 2.756274 9.189114 3.751252 46 H 5.641278 6.969504 3.005517 9.657268 6.671801 47 H 6.641867 7.926166 3.474310 10.554170 7.748319 48 H 6.090534 6.952422 4.187082 11.338848 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390991 1.551715 0.000000 14 C 4.799094 2.544433 1.563225 0.000000 15 C 5.897802 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976845 2.526394 1.506937 2.481674 17 C 7.239177 4.809155 4.825261 3.916773 4.665034 18 C 6.686437 4.391014 4.275002 3.672854 4.350970 19 C 10.358465 8.947736 8.922410 8.919762 9.277917 20 C 7.391714 5.362238 5.284886 4.937156 5.489361 21 C 8.368494 6.395451 6.521938 6.142968 6.775334 22 C 9.240923 7.469340 7.586069 7.340186 7.892887 23 C 9.242330 7.658046 7.620139 7.538600 7.942893 24 C 8.367728 6.821710 6.596200 6.599914 6.886145 25 C 7.400041 5.630749 5.345101 5.240328 5.575286 26 C 3.313156 2.515600 1.525463 2.537328 2.998006 27 C 3.738828 3.583947 2.536361 3.621038 3.662666 28 C 4.396419 4.719054 3.806065 4.763659 4.651923 29 C 4.696320 5.076548 4.348405 5.118543 5.091882 30 C 4.359075 4.386283 3.844260 4.417086 4.634229 31 C 3.668984 3.103774 2.557282 3.122680 3.614946 32 H 3.131453 4.464016 5.221948 6.637933 7.639037 33 H 1.080374 2.860629 3.598031 4.874946 5.922477 34 H 4.401833 2.664010 1.930565 2.481926 3.077103 35 H 4.909959 2.738150 2.163835 1.091724 2.153313 36 H 8.162070 5.770291 5.884794 4.952560 5.661555 37 H 8.608987 6.547653 6.810597 6.305280 7.047600 38 H 10.072746 8.327289 8.545076 8.269012 8.869973 39 H 8.617750 7.278254 6.938161 7.076296 7.229230 40 H 6.859902 5.149727 4.633969 4.619285 4.804820 41 H 4.034693 3.830460 2.733424 3.865116 3.816603 42 H 5.526352 6.123500 5.431213 6.168418 6.054693 43 H 4.999578 5.062626 4.689743 5.088638 5.344995 44 H 2.720294 1.089660 2.184906 2.813096 4.225153 45 H 3.297639 1.089280 2.176736 2.737713 4.183424 46 H 6.079726 4.222619 2.784057 2.169344 1.091279 47 H 6.848229 4.710756 3.511996 2.171224 1.091846 48 H 5.884012 4.244487 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542403 4.933603 3.763196 2.452128 2.418944 25 C 4.161034 3.753896 2.487157 3.717377 1.398332 26 C 3.869691 6.254443 5.761920 10.288486 6.767380 27 C 4.877307 7.243275 6.561746 10.530422 7.377864 28 C 6.126846 8.530637 7.910411 11.866057 8.755183 29 C 6.576015 8.989328 8.553949 12.910132 9.549259 30 C 5.870144 8.219068 7.962905 12.722901 9.093105 31 C 4.531449 6.861622 6.611896 11.479273 7.764563 32 H 6.785626 7.984450 7.082617 8.880255 7.163651 33 H 5.739855 7.647300 7.230519 11.274117 8.085491 34 H 2.440661 4.189978 3.175380 7.094635 3.780774 35 H 2.120350 4.267114 4.331994 9.797964 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742037 2.723898 4.581614 2.158308 38 H 6.858800 5.066154 4.644142 2.672956 3.401453 39 H 6.184491 5.870672 4.631904 2.673275 3.401499 40 H 3.784556 4.022156 2.686845 4.590156 2.148075 41 H 4.899759 7.145568 6.290589 9.775129 6.920366 42 H 7.639173 10.054599 9.629477 13.928095 10.619058 43 H 6.510917 8.775411 8.659513 13.611472 9.864679 44 H 3.387571 5.160635 5.010427 9.858861 6.122925 45 H 2.569565 3.956085 3.547194 8.105891 4.479177 46 H 2.769334 4.791494 4.198202 8.597367 5.102179 47 H 2.685137 4.464773 4.392193 9.447937 5.588128 48 H 3.436934 5.698767 5.407207 10.257758 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031851 9.070862 9.025888 7.925284 6.718632 27 C 8.702400 9.609328 9.366059 8.152016 7.069666 28 C 10.082503 10.990744 10.724973 9.489979 8.430683 29 C 10.839090 11.846284 11.706752 10.527138 9.387314 30 C 10.316612 11.422712 11.445229 10.360555 9.133049 31 C 8.963092 10.091964 10.173958 9.140540 7.882392 32 H 7.931818 8.370350 8.093482 7.335525 6.839777 33 H 9.088229 10.046372 10.106972 9.216711 8.168213 34 H 5.105161 5.995848 5.839342 4.726843 3.539171 35 H 6.797048 8.065456 8.393854 7.543037 6.170830 36 H 2.929237 4.246298 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263815 9.056497 8.681617 7.414666 6.433215 42 H 11.915804 12.912261 12.744346 11.544303 10.425931 43 H 11.040884 12.199066 12.305155 11.267157 10.007162 44 H 7.076816 8.229034 8.539996 7.771998 6.543500 45 H 5.409911 6.503101 6.797988 6.086279 4.904947 46 H 6.455299 7.444996 7.325316 6.172274 4.940617 47 H 6.782583 7.941457 8.097233 7.135649 5.821601 48 H 7.837342 8.942416 8.944938 7.838004 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626398 5.613575 6.430538 7.190416 7.201382 33 H 3.165447 3.688527 4.093181 4.082785 3.605988 34 H 3.200432 3.617304 4.999647 5.880574 5.636122 35 H 2.762652 4.037379 4.989129 5.046223 4.094190 36 H 7.308985 8.318928 9.601062 10.029740 9.215657 37 H 8.331544 9.142570 10.508438 11.151107 10.504472 38 H 10.046151 10.630367 12.013532 12.839040 12.368983 39 H 8.149260 8.192039 9.477471 10.607202 10.581999 40 H 5.905042 6.139435 7.478397 8.484717 8.322893 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739882 3.987943 4.920314 4.975430 4.040139 45 H 3.460999 4.488553 5.708030 6.129172 5.423423 46 H 3.319648 3.649081 4.727876 5.433615 5.217423 47 H 4.007887 4.724295 5.633911 5.957107 5.405104 48 H 2.671977 3.194764 3.927400 4.236601 3.850434 31 32 33 34 35 31 C 0.000000 32 H 6.466944 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023434 4.981007 0.000000 35 H 2.827889 7.126656 4.780263 3.483904 0.000000 36 H 7.860881 8.795335 8.574466 5.230622 5.211471 37 H 9.129045 8.392909 9.261672 5.632942 6.806449 38 H 11.022812 9.123025 10.880914 7.018051 8.931552 39 H 9.437789 7.382086 9.493372 5.012874 8.081819 40 H 7.130802 6.479230 7.590592 2.756880 5.632938 41 H 3.363414 5.279341 4.251658 3.182732 4.521267 42 H 3.383811 7.968795 4.847132 6.933350 6.052401 43 H 2.132495 7.987176 4.103329 6.554122 4.562689 44 H 2.799987 5.158772 2.678026 3.644725 2.561338 45 H 4.098937 4.602307 3.784077 2.559278 3.028775 46 H 4.242248 7.414985 6.258908 2.653838 3.060114 47 H 4.428870 8.596088 6.840323 3.882041 2.514176 48 H 3.069543 7.887988 5.750307 3.754822 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708600 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744359 4.292294 4.950949 2.470224 0.000000 41 H 8.221517 8.815258 10.099897 7.352060 5.457023 42 H 11.091009 12.233363 13.910205 11.583361 9.503078 43 H 9.723138 11.144929 13.113466 11.541434 9.239385 44 H 6.056288 7.087362 9.032872 8.286881 6.107830 45 H 4.864546 5.513114 7.318933 6.656161 4.598757 46 H 5.799054 6.885498 8.468973 6.399533 4.061842 47 H 5.351745 6.963018 8.869583 7.555331 5.164353 48 H 6.691934 8.110874 9.929645 8.105651 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478708 5.974535 4.513841 0.000000 45 H 4.571382 7.186931 6.069480 1.770137 0.000000 46 H 3.490857 6.387339 6.050789 4.763300 4.411520 47 H 4.893558 6.870224 5.983305 4.909175 4.829093 48 H 3.557940 5.131668 4.545021 4.417848 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519141547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1111 585. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 0.000000701 0.000000293 2 9 0.000000488 0.000001089 0.000000655 3 9 -0.000000213 0.000000343 -0.000000184 4 8 0.000000026 -0.000000241 -0.000000003 5 7 0.000000538 -0.000000029 0.000000278 6 7 0.000000701 -0.000000291 0.000000441 7 7 0.000001267 -0.000000477 0.000000580 8 7 -0.000000312 0.000000232 -0.000000226 9 7 -0.000000509 -0.000002068 -0.000001156 10 6 0.000001080 -0.000000932 0.000000117 11 6 0.000000678 -0.000000354 0.000000603 12 6 0.000000543 -0.000000026 0.000000260 13 6 -0.000000270 0.000000559 0.000000055 14 6 -0.000000174 0.000000643 0.000000136 15 6 -0.000000639 0.000000927 -0.000000018 16 6 0.000000255 0.000000394 0.000000180 17 6 -0.000000180 0.000000175 -0.000000013 18 6 -0.000000140 -0.000000028 -0.000000065 19 6 -0.000000372 -0.000001805 -0.000000929 20 6 -0.000000244 -0.000000539 -0.000000339 21 6 -0.000000109 -0.000000637 -0.000000351 22 6 -0.000000118 -0.000001165 -0.000000553 23 6 -0.000000399 -0.000001308 -0.000000746 24 6 -0.000000480 -0.000001120 -0.000000751 25 6 -0.000000447 -0.000000793 -0.000000575 26 6 -0.000000039 0.000000553 0.000000243 27 6 -0.000000079 0.000000352 0.000000012 28 6 -0.000000431 0.000000649 0.000000327 29 6 0.000000031 0.000000959 0.000000255 30 6 0.000000204 0.000001117 0.000000535 31 6 0.000000044 0.000000909 0.000000597 32 1 0.000000997 -0.000001110 0.000000181 33 1 0.000000924 0.000000286 0.000000635 34 1 -0.000000121 -0.000000162 -0.000000149 35 1 -0.000000034 0.000000944 0.000000355 36 1 -0.000000039 0.000000196 0.000000074 37 1 0.000000039 -0.000000530 -0.000000151 38 1 -0.000000075 -0.000001248 -0.000000513 39 1 -0.000000633 -0.000001324 -0.000000941 40 1 -0.000000509 -0.000000577 -0.000000604 41 1 -0.000000314 0.000000100 -0.000000188 42 1 -0.000000077 0.000001104 0.000000408 43 1 0.000000264 0.000001433 0.000000736 44 1 0.000000627 0.000000518 0.000000521 45 1 0.000000511 0.000000011 0.000000337 46 1 -0.000000742 0.000000535 -0.000000266 47 1 -0.000000751 0.000001040 -0.000000069 48 1 -0.000000626 0.000000997 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 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 0.000000333 RMS 0.000000076 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= 6.37D-11 DEPred=-3.25D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00253 0.00307 0.00375 0.00782 Eigenvalues --- 0.00893 0.01016 0.01432 0.01494 0.01643 Eigenvalues --- 0.01818 0.01898 0.02037 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02224 0.02229 Eigenvalues --- 0.02235 0.02240 0.02259 0.02261 0.02267 Eigenvalues --- 0.02281 0.02298 0.02300 0.02335 0.02358 Eigenvalues --- 0.02497 0.02519 0.02549 0.03219 0.04382 Eigenvalues --- 0.04642 0.04959 0.05156 0.05435 0.05526 Eigenvalues --- 0.05607 0.05989 0.06619 0.06742 0.07093 Eigenvalues --- 0.07411 0.08414 0.08551 0.09521 0.12716 Eigenvalues --- 0.15157 0.15769 0.15848 0.15988 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16036 0.16103 0.16257 0.17201 0.17333 Eigenvalues --- 0.18719 0.19408 0.20982 0.22038 0.22289 Eigenvalues --- 0.22723 0.23009 0.23328 0.23407 0.23738 Eigenvalues --- 0.24194 0.24517 0.24618 0.24849 0.24992 Eigenvalues --- 0.24998 0.25144 0.25709 0.25883 0.26445 Eigenvalues --- 0.27748 0.29181 0.29596 0.30217 0.30498 Eigenvalues --- 0.31647 0.33009 0.33975 0.34544 0.34662 Eigenvalues --- 0.34710 0.34922 0.34946 0.35073 0.35485 Eigenvalues --- 0.35535 0.35571 0.35594 0.35606 0.35696 Eigenvalues --- 0.35806 0.35933 0.36055 0.36260 0.36354 Eigenvalues --- 0.38914 0.40536 0.40825 0.42386 0.42784 Eigenvalues --- 0.43308 0.43679 0.46059 0.46110 0.46866 Eigenvalues --- 0.46959 0.47182 0.47267 0.47496 0.47873 Eigenvalues --- 0.48277 0.48624 0.49784 0.51902 0.52119 Eigenvalues --- 0.52636 0.53262 0.54048 0.55915 0.60104 Eigenvalues --- 0.64971 0.66916 1.31497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.14200343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52711 0.47289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 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 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1.85717 A18 1.92680 -0.00000 -0.00000 0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86987 0.00000 -0.00000 0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10940 0.00000 -0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 -0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 -0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 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 2.09197 0.00000 -0.00000 0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 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-0.83645 D7 -2.93526 0.00000 -0.00001 0.00000 -0.00000 -2.93527 D8 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D9 3.11825 -0.00000 -0.00000 -0.00000 -0.00001 3.11824 D10 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 0.00000 0.00001 -3.11613 D13 0.03452 0.00000 0.00000 0.00000 0.00001 0.03453 D14 -1.55928 -0.00000 -0.00000 -0.00000 -0.00001 -1.55929 D15 2.58156 -0.00000 -0.00000 -0.00000 -0.00001 2.58155 D16 0.54193 -0.00000 -0.00000 -0.00000 -0.00001 0.54192 D17 1.55263 -0.00000 -0.00001 -0.00000 -0.00001 1.55262 D18 -0.58972 -0.00000 -0.00001 -0.00000 -0.00001 -0.58973 D19 -2.62935 -0.00000 -0.00001 -0.00000 -0.00001 -2.62936 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 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 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 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92702 0.00000 -0.00001 -0.00000 -0.00001 0.92701 D31 3.04211 -0.00000 -0.00001 -0.00000 -0.00001 3.04210 D32 -1.12249 -0.00000 -0.00001 -0.00000 -0.00001 -1.12250 D33 3.05278 -0.00000 -0.00001 -0.00000 -0.00001 3.05278 D34 -1.11531 -0.00000 -0.00001 -0.00000 -0.00001 -1.11532 D35 1.00328 -0.00000 -0.00001 -0.00000 -0.00001 1.00327 D36 -1.14011 0.00000 -0.00001 -0.00000 -0.00001 -1.14012 D37 0.97498 -0.00000 -0.00001 -0.00000 -0.00001 0.97498 D38 3.09357 -0.00000 -0.00001 -0.00000 -0.00001 3.09356 D39 -1.05510 0.00000 -0.00000 -0.00000 -0.00000 -1.05511 D40 1.07478 -0.00000 -0.00000 -0.00000 -0.00000 1.07477 D41 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D42 3.11861 -0.00000 -0.00000 0.00000 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D115 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.477874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926436 6.673652 2 9 0 -1.989258 10.819222 2.821692 3 9 0 2.367747 9.376065 -0.054744 4 8 0 1.084468 8.418399 4.470009 5 7 0 1.125837 11.197515 5.089248 6 7 0 2.143275 10.918503 5.935547 7 7 0 2.702128 12.623075 4.566779 8 7 0 -0.492353 7.381517 6.489985 9 7 0 3.769319 4.254685 11.990088 10 6 0 3.060296 11.796618 5.583582 11 6 0 1.480221 12.213066 4.284112 12 6 0 -0.101821 10.427951 5.115922 13 6 0 -0.055078 9.191355 4.179725 14 6 0 -1.351195 8.339269 4.373893 15 6 0 -1.368967 7.117939 3.443986 16 6 0 -1.478358 7.879579 5.803359 17 6 0 -2.193856 7.228674 8.034167 18 6 0 -0.874542 7.012730 7.765493 19 6 0 2.985397 4.722490 11.278606 20 6 0 0.121012 6.429808 8.682266 21 6 0 -0.114473 6.371341 10.060179 22 6 0 0.818212 5.810026 10.914150 23 6 0 2.013888 5.301836 10.397241 24 6 0 2.264413 5.361863 9.023763 25 6 0 1.322476 5.922354 8.177975 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179018 9.294911 1.966264 28 6 0 1.283485 9.734329 0.658425 29 6 0 0.320696 10.524812 0.057916 30 6 0 -0.791106 10.885662 0.808388 31 6 0 -0.892896 10.445729 2.114708 32 1 0 4.018845 11.848001 6.080808 33 1 0 0.825170 12.618357 3.526579 34 1 0 0.912723 7.973413 5.322992 35 1 0 -2.207694 8.974790 4.140691 36 1 0 -2.744122 7.002884 8.934778 37 1 0 -1.027562 6.782110 10.475294 38 1 0 0.628872 5.770809 11.980399 39 1 0 3.191686 4.967673 8.624604 40 1 0 1.511240 5.963530 7.112527 41 1 0 1.954028 8.677466 2.398991 42 1 0 0.441068 10.847324 -0.969030 43 1 0 -1.579572 11.502619 0.394535 44 1 0 -0.929752 11.081046 4.841410 45 1 0 -0.239993 10.104683 6.146911 46 1 0 -0.486845 6.499187 3.616894 47 1 0 -2.259954 6.514111 3.627456 48 1 0 -1.377261 7.427889 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917677 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647825 4.234228 4.799721 0.000000 5 N 5.482002 3.871528 5.596487 2.847570 0.000000 6 N 5.977076 5.175304 6.189756 3.085352 1.352498 7 N 7.665636 5.320556 5.658035 4.506161 2.188581 8 N 2.551363 5.245465 7.415650 2.764379 4.375208 9 N 9.342028 12.661509 13.163240 9.005361 10.139649 10 C 7.254545 5.837922 6.174902 4.068945 2.084567 11 C 6.630344 4.014818 5.259462 3.819775 1.343568 12 C 4.117876 2.996498 5.825892 2.421319 1.449167 13 C 4.045191 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875228 2.438843 3.849284 15 C 3.697786 3.804143 5.594933 2.960280 5.057062 16 C 1.734572 4.218158 7.165847 2.938745 4.277907 17 C 1.718390 6.332755 9.531526 4.986589 5.953538 18 C 2.540040 6.338228 8.789420 4.083361 5.355019 19 C 8.187417 11.551481 12.267113 7.976858 9.148337 20 C 3.984813 7.620139 9.490184 4.756663 6.053964 21 C 4.699688 8.700239 10.839809 6.072718 7.038500 22 C 6.072295 9.922792 11.637625 6.957115 7.940350 23 C 6.758201 10.190960 11.223571 6.760833 7.982635 24 C 6.291556 9.292048 9.926922 5.609934 7.129629 25 C 4.977351 7.977259 8.988791 4.476148 6.116063 26 C 5.273570 2.370001 3.620760 2.360572 3.012955 27 C 6.427566 3.618460 2.346089 2.654421 3.657289 28 C 7.590275 4.070328 1.346324 4.037258 4.668829 29 C 7.835903 3.614004 2.350049 4.948423 5.139560 30 C 6.923955 2.343795 3.605861 4.797149 4.700818 31 C 5.610593 1.356957 4.059864 3.683406 3.672650 32 H 8.042820 6.912129 6.817741 4.792433 3.126631 33 H 6.810494 3.413907 5.071279 4.312417 2.133337 34 H 4.118829 4.772486 5.744960 0.977286 3.239582 35 H 2.847528 2.278026 6.220721 3.355049 4.117366 36 H 2.453644 7.245969 10.610122 6.049458 6.881832 37 H 4.423397 8.706363 11.363909 6.572790 7.289885 38 H 6.768923 10.780676 12.683305 7.976419 8.785447 39 H 7.115220 9.734299 9.769538 5.797287 7.455025 40 H 4.919299 7.364950 7.984283 3.631999 5.624659 41 H 6.569807 4.507250 2.584573 2.261055 3.778099 42 H 8.867507 4.502982 2.590871 5.991392 6.106903 43 H 7.360176 2.554598 4.506152 5.763594 5.427030 44 H 4.183812 2.295728 6.144330 3.359273 2.073749 45 H 3.538260 3.824601 6.766957 2.722086 2.044119 46 H 4.193687 4.642444 5.468642 2.623014 5.181009 47 H 3.433608 4.388224 6.570007 3.939716 5.961098 48 H 4.592885 3.472091 4.882124 3.366828 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445696 6.432523 0.000000 9 N 9.149205 11.237186 7.628241 0.000000 10 C 1.317532 1.358382 5.738989 9.921027 0.000000 11 C 2.200630 1.319493 5.665756 11.311846 2.087747 12 C 2.439853 3.603090 3.364718 10.017439 3.477203 13 C 3.301319 4.419128 2.967157 9.999924 4.296948 14 C 4.615467 5.900646 2.476438 10.045393 5.733922 15 C 5.743519 6.938371 3.180571 10.374779 6.788688 16 C 4.729563 6.442542 1.300663 8.885582 5.999240 17 C 6.068752 8.068023 2.302818 7.749411 7.380894 18 C 5.264123 7.382432 1.381664 6.857073 6.567288 19 C 8.224842 10.370540 6.488148 1.157403 9.081971 20 C 5.637588 7.871210 2.467400 5.383585 6.858854 21 C 6.541155 8.786061 3.729549 4.825828 7.717041 22 C 7.255262 9.500310 4.874464 3.505105 8.323532 23 C 7.174288 9.384482 5.086548 2.591375 8.151594 24 C 6.358302 8.531208 4.254268 3.505662 7.339915 25 C 5.537482 7.735880 2.876121 4.827045 6.652659 26 C 4.023094 4.375570 4.426800 11.337440 4.657936 27 C 4.395572 4.489902 5.188314 11.514798 4.783591 28 C 5.476269 5.062868 6.534249 12.830138 5.627368 29 C 6.166306 5.513962 7.205058 13.913454 6.297292 30 C 5.907574 5.417268 6.681978 13.776710 6.202066 31 C 4.903128 4.865972 5.356573 12.553422 5.430075 32 H 2.098292 2.150992 6.361432 9.624983 1.081060 33 H 3.229555 2.145928 6.159719 12.257650 3.146792 34 H 3.250083 5.039165 1.920014 8.151027 4.392821 35 H 5.092197 6.131712 3.316639 10.936960 6.147875 36 H 6.943638 8.962566 3.345271 7.701456 8.240247 37 H 6.911821 9.107031 4.065517 5.629613 8.110778 38 H 8.082847 10.306003 5.830624 3.487281 9.118194 39 H 6.613817 8.678179 4.894423 3.488337 7.476601 40 H 5.131911 7.228318 2.532317 5.640006 6.225927 41 H 4.191097 4.563638 4.939686 10.716595 4.592882 42 H 7.111663 6.237857 8.277680 14.915725 7.120270 43 H 6.701014 6.082433 7.437744 14.683325 6.967138 44 H 3.266045 3.955227 4.073774 10.944590 4.121085 45 H 2.527240 4.182725 2.756269 9.189112 3.751251 46 H 5.641280 6.969493 3.005526 9.657282 6.671795 47 H 6.641866 7.926161 3.474317 10.554182 7.748314 48 H 6.090539 6.952418 4.187088 11.338858 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897797 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976848 2.526395 1.506938 2.481674 17 C 7.239194 4.809172 4.825268 3.916772 4.665025 18 C 6.686436 4.391020 4.275004 3.672854 4.350971 19 C 10.358438 8.947730 8.922407 8.919763 9.277926 20 C 7.391704 5.362239 5.284886 4.937157 5.489365 21 C 8.368498 6.395461 6.521944 6.142970 6.775336 22 C 9.240919 7.469346 7.586073 7.340188 7.892891 23 C 9.242308 7.658042 7.620137 7.538601 7.942902 24 C 8.367690 6.821696 6.596192 6.599914 6.886157 25 C 7.400008 5.630737 5.345094 5.240328 5.575297 26 C 3.313153 2.515600 1.525463 2.537328 2.998003 27 C 3.738820 3.583948 2.536361 3.621037 3.662662 28 C 4.396414 4.719054 3.806065 4.763658 4.651919 29 C 4.696321 5.076547 4.348405 5.118542 5.091877 30 C 4.359081 4.386282 3.844259 4.417085 4.634225 31 C 3.668990 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464016 5.221948 6.637928 7.639034 33 H 1.080374 2.860630 3.598024 4.874946 5.922471 34 H 4.401816 2.664008 1.930565 2.481928 3.077110 35 H 4.909962 2.738148 2.163835 1.091724 2.153313 36 H 8.162093 5.770311 5.884801 4.952559 5.661544 37 H 8.609007 6.547673 6.810608 6.305282 7.047597 38 H 10.072751 8.327300 8.545083 8.269014 8.869975 39 H 8.617697 7.278233 6.938149 7.076296 7.229245 40 H 6.859854 5.149704 4.633954 4.619284 4.804835 41 H 4.034681 3.830462 2.733424 3.865115 3.816600 42 H 5.526354 6.123500 5.431213 6.168417 6.054688 43 H 4.999588 5.062624 4.689743 5.088637 5.344991 44 H 2.720298 1.089660 2.184906 2.813099 4.225154 45 H 3.297641 1.089280 2.176736 2.737709 4.183423 46 H 6.079716 4.222620 2.784056 2.169344 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884007 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254447 5.761921 10.288483 6.767380 27 C 4.877306 7.243277 6.561747 10.530420 7.377864 28 C 6.126845 8.530638 7.910411 11.866056 8.755183 29 C 6.576015 8.989331 8.553950 12.910130 9.549259 30 C 5.870145 8.219073 7.962907 12.722898 9.093105 31 C 4.531450 6.861628 6.611898 11.479270 7.764563 32 H 6.785617 7.984450 7.082601 8.880204 7.163623 33 H 5.739860 7.647323 7.230523 11.274095 8.085486 34 H 2.440661 4.189981 3.175380 7.094633 3.780773 35 H 2.120350 4.267115 4.331993 9.797963 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820231 2.742036 2.723898 4.581614 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673275 3.401499 40 H 3.784555 4.022156 2.686846 4.590156 2.148075 41 H 4.899758 7.145569 6.290589 9.775127 6.920365 42 H 7.639173 10.054601 9.629477 13.928093 10.619058 43 H 6.510918 8.775417 8.659515 13.611469 9.864679 44 H 3.387582 5.160662 5.010440 9.858860 6.122932 45 H 2.569565 3.956103 3.547201 8.105889 4.479181 46 H 2.769334 4.791486 4.198204 8.597380 5.102185 47 H 2.685135 4.464759 4.392192 9.447947 5.588132 48 H 3.436934 5.698760 5.407208 10.257768 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070866 9.025886 7.925277 6.718625 27 C 8.702405 9.609332 9.366057 8.152009 7.069659 28 C 10.082508 10.990748 10.724972 9.489972 8.430677 29 C 10.839094 11.846288 11.706751 10.527131 9.387307 30 C 10.316617 11.422715 11.445227 10.360548 9.133043 31 C 8.963096 10.091968 10.173956 9.140533 7.882385 32 H 7.931804 8.370328 8.093437 7.335462 6.839723 33 H 9.088238 10.046373 10.106954 9.216678 8.168185 34 H 5.105165 5.995851 5.839340 4.726835 3.539162 35 H 6.797048 8.065456 8.393853 7.543035 6.170829 36 H 2.929237 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263820 9.056502 8.681617 7.414659 6.433207 42 H 11.915809 12.912264 12.744344 11.544296 10.425925 43 H 11.040888 12.199069 12.305153 11.267151 10.007156 44 H 7.076832 8.229046 8.539997 7.771990 6.543493 45 H 5.409923 6.503110 6.797987 6.086269 4.904937 46 H 6.455303 7.445003 7.325327 6.172290 4.940631 47 H 6.782581 7.941458 8.097242 7.135664 5.821616 48 H 7.837344 8.942421 8.944946 7.838015 6.554874 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626406 5.613588 6.430556 7.190436 7.201399 33 H 3.165437 3.688508 4.093163 4.082775 3.605987 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037380 4.989130 5.046224 4.094191 36 H 7.308991 8.318930 9.601064 10.029744 9.215663 37 H 8.331554 9.142580 10.508447 11.151116 10.504482 38 H 10.046158 10.630374 12.013539 12.839047 12.368989 39 H 8.149248 8.192027 9.477460 10.607192 10.581988 40 H 5.905028 6.139421 7.478384 8.484705 8.322881 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920308 4.975423 4.040132 45 H 3.460999 4.488556 5.708032 6.129171 5.423420 46 H 3.319644 3.649075 4.727869 5.433608 5.217418 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927396 4.236596 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466956 0.000000 33 H 3.108930 4.161381 0.000000 34 H 4.434602 5.023417 4.980991 0.000000 35 H 2.827890 7.126654 4.780270 3.483905 0.000000 36 H 7.860889 8.795341 8.574497 5.230625 5.211471 37 H 9.129055 8.392913 9.261697 5.632950 6.806449 38 H 11.022818 9.123012 10.880924 7.018056 8.931552 39 H 9.437777 7.382005 9.493325 5.012862 8.081817 40 H 7.130790 6.479161 7.590549 2.756862 5.632936 41 H 3.363414 5.279351 4.251635 3.182733 4.521267 42 H 3.383811 7.968818 4.847122 6.933351 6.052402 43 H 2.132495 7.987194 4.103335 6.554122 4.562691 44 H 2.799981 5.158773 2.678032 3.644725 2.561340 45 H 4.098934 4.602306 3.784080 2.559279 3.028767 46 H 4.242244 7.414980 6.258896 2.653846 3.060114 47 H 4.428868 8.596083 6.840321 3.882047 2.514176 48 H 3.069539 7.887989 5.750300 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470224 0.000000 41 H 8.221518 8.815267 10.099905 7.352048 5.457008 42 H 11.091013 12.233372 13.910211 11.583350 9.503066 43 H 9.723145 11.144938 13.113471 11.541423 9.239375 44 H 6.056319 7.087388 9.032889 8.286865 6.107813 45 H 4.864568 5.513135 7.318946 6.656144 4.598737 46 H 5.799043 6.885498 8.468977 6.399553 4.061862 47 H 5.351728 6.963010 8.869582 7.555351 5.164375 48 H 6.691924 8.110873 9.929648 8.105665 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974528 4.513833 0.000000 45 H 4.571388 7.186931 6.069475 1.770137 0.000000 46 H 3.490852 6.387332 6.050783 4.763301 4.411522 47 H 4.893555 6.870221 5.983302 4.909177 4.829090 48 H 3.557940 5.131663 4.545016 4.417847 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520621464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1399 612. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000038 0.000000765 0.000000263 2 9 0.000000331 0.000001107 0.000000647 3 9 -0.000000365 0.000000415 -0.000000065 4 8 -0.000000130 -0.000000041 -0.000000095 5 7 0.000000678 -0.000000009 0.000000360 6 7 0.000000889 -0.000000773 0.000000239 7 7 0.000000847 -0.000000408 0.000000544 8 7 -0.000000192 -0.000000038 -0.000000158 9 7 -0.000000390 -0.000002177 -0.000001045 10 6 0.000000876 -0.000000795 0.000000263 11 6 0.000001018 -0.000000095 0.000000398 12 6 0.000000426 0.000000113 0.000000388 13 6 0.000000045 0.000000354 0.000000164 14 6 -0.000000173 0.000000633 0.000000181 15 6 -0.000000607 0.000000824 -0.000000065 16 6 -0.000000244 0.000000462 0.000000021 17 6 -0.000000073 0.000000305 0.000000043 18 6 -0.000000219 -0.000000100 -0.000000056 19 6 -0.000000701 -0.000001581 -0.000001213 20 6 -0.000000225 -0.000000496 -0.000000359 21 6 -0.000000071 -0.000000669 -0.000000278 22 6 0.000000009 -0.000001138 -0.000000576 23 6 -0.000000290 -0.000001385 -0.000000673 24 6 -0.000000528 -0.000001213 -0.000000613 25 6 -0.000000376 -0.000000808 -0.000000561 26 6 0.000000023 0.000000554 0.000000246 27 6 -0.000000150 0.000000382 0.000000043 28 6 -0.000000181 0.000000587 0.000000102 29 6 -0.000000042 0.000000959 0.000000360 30 6 0.000000150 0.000001123 0.000000540 31 6 0.000000184 0.000000946 0.000000450 32 1 0.000000989 -0.000001133 0.000000193 33 1 0.000000942 0.000000194 0.000000717 34 1 -0.000000171 -0.000000121 -0.000000187 35 1 -0.000000015 0.000000933 0.000000364 36 1 -0.000000027 0.000000268 0.000000079 37 1 0.000000063 -0.000000457 -0.000000157 38 1 -0.000000053 -0.000001189 -0.000000542 39 1 -0.000000686 -0.000001379 -0.000000953 40 1 -0.000000550 -0.000000642 -0.000000599 41 1 -0.000000286 0.000000094 -0.000000144 42 1 -0.000000055 0.000001103 0.000000401 43 1 0.000000274 0.000001416 0.000000731 44 1 0.000000654 0.000000459 0.000000589 45 1 0.000000518 0.000000043 0.000000362 46 1 -0.000000765 0.000000554 -0.000000269 47 1 -0.000000755 0.000001045 -0.000000074 48 1 -0.000000636 0.000001009 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 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 0.000000427 RMS 0.000000086 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= -1.64D-11 DEPred=-2.48D-11 R= 6.61D-01 Trust test= 6.61D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00297 0.00374 0.00396 0.00747 Eigenvalues --- 0.00867 0.01008 0.01459 0.01501 0.01642 Eigenvalues --- 0.01818 0.01897 0.02043 0.02118 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02228 Eigenvalues --- 0.02239 0.02240 0.02258 0.02260 0.02266 Eigenvalues --- 0.02282 0.02298 0.02302 0.02325 0.02349 Eigenvalues --- 0.02499 0.02520 0.02564 0.03216 0.04387 Eigenvalues --- 0.04637 0.04935 0.05162 0.05403 0.05524 Eigenvalues --- 0.05608 0.06008 0.06540 0.06746 0.07014 Eigenvalues --- 0.07444 0.08396 0.08560 0.09531 0.12672 Eigenvalues --- 0.15134 0.15755 0.15834 0.15986 0.15994 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16032 0.16091 0.16262 0.17159 0.17293 Eigenvalues --- 0.18705 0.19403 0.21158 0.22038 0.22245 Eigenvalues --- 0.23004 0.23052 0.23299 0.23481 0.23743 Eigenvalues --- 0.24194 0.24424 0.24540 0.24823 0.24990 Eigenvalues --- 0.24999 0.25144 0.25727 0.25879 0.26413 Eigenvalues --- 0.27673 0.29161 0.29606 0.30150 0.30439 Eigenvalues --- 0.31708 0.33014 0.34020 0.34541 0.34662 Eigenvalues --- 0.34708 0.34903 0.34944 0.35075 0.35487 Eigenvalues --- 0.35534 0.35571 0.35594 0.35606 0.35699 Eigenvalues --- 0.35809 0.35932 0.36051 0.36267 0.36368 Eigenvalues --- 0.38878 0.40567 0.40703 0.42438 0.42780 Eigenvalues --- 0.43254 0.43648 0.45976 0.46111 0.46863 Eigenvalues --- 0.46973 0.47203 0.47266 0.47504 0.47782 Eigenvalues --- 0.48273 0.48622 0.49785 0.51930 0.52167 Eigenvalues --- 0.52635 0.53285 0.54049 0.55895 0.60076 Eigenvalues --- 0.64827 0.66927 1.31383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.59693625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96404231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 -0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65927 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 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0.00000 0.00000 2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 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0.00060 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 -0.00387 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 0.000223 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.541283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978049 7.926491 6.673670 2 9 0 -1.989257 10.819203 2.821685 3 9 0 2.367770 9.376076 -0.054733 4 8 0 1.084479 8.418400 4.470014 5 7 0 1.125822 11.197532 5.089236 6 7 0 2.143284 10.918525 5.935508 7 7 0 2.702062 12.623151 4.566776 8 7 0 -0.492351 7.381498 6.489981 9 7 0 3.769293 4.254617 11.990077 10 6 0 3.060272 11.796678 5.583551 11 6 0 1.480163 12.213115 4.284121 12 6 0 -0.101822 10.427947 5.115924 13 6 0 -0.055070 9.191351 4.179727 14 6 0 -1.351183 8.339258 4.373891 15 6 0 -1.368942 7.117922 3.443992 16 6 0 -1.478350 7.879579 5.803361 17 6 0 -2.193840 7.228727 8.034186 18 6 0 -0.874535 7.012741 7.765500 19 6 0 2.985377 4.722436 11.278598 20 6 0 0.121013 6.429802 8.682268 21 6 0 -0.114452 6.371373 10.060187 22 6 0 0.818226 5.810044 10.914154 23 6 0 2.013875 5.301798 10.397236 24 6 0 2.264380 5.361787 9.023753 25 6 0 1.322450 5.922295 8.177969 26 6 0 0.069857 9.649353 2.730014 27 6 0 1.179034 9.294914 1.966270 28 6 0 1.283503 9.734332 0.658430 29 6 0 0.320709 10.524806 0.057917 30 6 0 -0.791099 10.885649 0.808384 31 6 0 -0.892890 10.445716 2.114704 32 1 0 4.018829 11.848074 6.080761 33 1 0 0.825085 12.618406 3.526611 34 1 0 0.912731 7.973407 5.322992 35 1 0 -2.207684 8.974773 4.140680 36 1 0 -2.744102 7.002966 8.934807 37 1 0 -1.027520 6.782185 10.475308 38 1 0 0.628903 5.770856 11.980407 39 1 0 3.191632 4.967555 8.624587 40 1 0 1.511198 5.963442 7.112517 41 1 0 1.954047 8.677476 2.399001 42 1 0 0.441083 10.847318 -0.969029 43 1 0 -1.579567 11.502599 0.394527 44 1 0 -0.929766 11.081028 4.841420 45 1 0 -0.239980 10.104676 6.146913 46 1 0 -0.486818 6.499176 3.616910 47 1 0 -2.259928 6.514091 3.627459 48 1 0 -1.377230 7.427866 2.397740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917650 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647818 4.234229 4.799721 0.000000 5 N 5.481962 3.871517 5.596478 2.847581 0.000000 6 N 5.977057 5.175293 6.189712 3.085347 1.352497 7 N 7.665591 5.320531 5.658056 4.506203 2.188581 8 N 2.551363 5.245468 7.415654 2.764385 4.375235 9 N 9.342027 12.661520 13.163247 9.005369 10.139704 10 C 7.254518 5.837903 6.174878 4.068966 2.084567 11 C 6.630290 4.014795 5.259495 3.819814 1.343569 12 C 4.117832 2.996502 5.825892 2.421319 1.449167 13 C 4.045174 2.869714 4.882103 1.407228 2.499295 14 C 2.847113 2.994429 5.875229 2.438842 3.849286 15 C 3.697814 3.804148 5.594941 2.960276 5.057064 16 C 1.734571 4.218152 7.165851 2.938747 4.277908 17 C 1.718390 6.332736 9.531528 4.986584 5.953512 18 C 2.540040 6.338222 8.789422 4.083361 5.355025 19 C 8.187416 11.551490 12.267118 7.976865 9.148388 20 C 3.984812 7.620139 9.490187 4.756666 6.053987 21 C 4.699689 8.700230 10.839801 6.072709 7.038497 22 C 6.072295 9.922787 11.637619 6.957109 7.940360 23 C 6.758200 10.190967 11.223576 6.760840 7.982680 24 C 6.291555 9.292065 9.926940 5.609955 7.129702 25 C 4.977350 7.977273 8.988809 4.476170 6.116131 26 C 5.273558 2.370001 3.620760 2.360572 3.012947 27 C 6.427561 3.618461 2.346089 2.654421 3.657281 28 C 7.590272 4.070328 1.346323 4.037259 4.668818 29 C 7.835894 3.614004 2.350049 4.948423 5.139547 30 C 6.923940 2.343795 3.605861 4.797149 4.700804 31 C 5.610575 1.356958 4.059864 3.683406 3.672638 32 H 8.042802 6.912109 6.817702 4.792450 3.126630 33 H 6.810425 3.413880 5.071352 4.312464 2.133337 34 H 4.118823 4.772486 5.744959 0.977286 3.239603 35 H 2.847525 2.278021 6.220717 3.355048 4.117364 36 H 2.453644 7.245945 10.610124 6.049451 6.881795 37 H 4.423398 8.706343 11.363892 6.572769 7.289852 38 H 6.768923 10.780666 12.683292 7.976406 8.785441 39 H 7.115219 9.734324 9.769566 5.797319 7.455125 40 H 4.919297 7.364974 7.984314 3.632042 5.624756 41 H 6.569806 4.507250 2.584574 2.261054 3.778096 42 H 8.867499 4.502982 2.590871 5.991392 6.106889 43 H 7.360159 2.554598 4.506152 5.763594 5.427015 44 H 4.183744 2.295736 6.144341 3.359272 2.073747 45 H 3.538218 3.824613 6.766952 2.722078 2.044121 46 H 4.193715 4.642450 5.468656 2.623010 5.181014 47 H 3.433654 4.388226 6.570014 3.939714 5.961100 48 H 4.592911 3.472100 4.882128 3.366821 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445737 6.432567 0.000000 9 N 9.149283 11.237292 7.628240 0.000000 10 C 1.317533 1.358382 5.739038 9.921137 0.000000 11 C 2.200630 1.319493 5.665788 11.311921 2.087746 12 C 2.439854 3.603089 3.364728 10.017460 3.477203 13 C 3.301312 4.419144 2.967163 9.999933 4.296953 14 C 4.615470 5.900656 2.476436 10.045390 5.733931 15 C 5.743515 6.938391 3.180555 10.374754 6.788697 16 C 4.729577 6.442551 1.300664 8.885582 5.999256 17 C 6.068749 8.067998 2.302818 7.749410 7.380886 18 C 5.264148 7.382451 1.381663 6.857072 6.567318 19 C 8.224917 10.370637 6.488147 1.157403 9.082074 20 C 5.637633 7.871255 2.467400 5.383584 6.858910 21 C 6.541173 8.786071 3.729548 4.825827 7.717064 22 C 7.255294 9.500341 4.874463 3.505104 8.323575 23 C 7.174357 9.384565 5.086547 2.591374 8.151685 24 C 6.358401 8.531331 4.254269 3.505662 7.340045 25 C 5.537573 7.735988 2.876122 4.827044 6.652774 26 C 4.023069 4.375577 4.426804 11.337449 4.657924 27 C 4.395537 4.489923 5.188319 11.514806 4.783577 28 C 5.476229 5.062880 6.534254 12.830146 5.627344 29 C 6.166268 5.513955 7.205061 13.913462 6.297261 30 C 5.907544 5.417250 6.681981 13.776720 6.202036 31 C 4.903105 4.865959 5.356576 12.553431 5.430054 32 H 2.098292 2.150993 6.361486 9.625117 1.081060 33 H 3.229555 2.145928 6.159741 12.257715 3.146792 34 H 3.250101 5.039215 1.920019 8.151034 4.392861 35 H 5.092201 6.131707 3.316641 10.936963 6.147877 36 H 6.943626 8.962526 3.345271 7.701455 8.240227 37 H 6.911809 9.106998 4.065515 5.629613 8.110763 38 H 8.082862 10.306011 5.830622 3.487280 9.118216 39 H 6.613942 8.678344 4.894425 3.488337 7.476769 40 H 5.132031 7.228463 2.532320 5.640006 6.226075 41 H 4.191061 4.563675 4.939691 10.716601 4.592877 42 H 7.111623 6.237848 8.277683 14.915733 7.120235 43 H 6.700987 6.082405 7.437746 14.683335 6.967106 44 H 3.266048 3.955217 4.073771 10.944603 4.121082 45 H 2.527249 4.182721 2.756281 9.189125 3.751254 46 H 5.641275 6.969524 3.005505 9.657248 6.671810 47 H 6.641868 7.926176 3.474300 10.554151 7.748326 48 H 6.090527 6.952433 4.187075 11.338832 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.391002 1.551716 0.000000 14 C 4.799098 2.544432 1.563225 0.000000 15 C 5.897814 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976840 2.526393 1.506937 2.481675 17 C 7.239158 4.809137 4.825255 3.916773 4.665042 18 C 6.686441 4.391010 4.275001 3.672853 4.350969 19 C 10.358506 8.947748 8.922415 8.919761 9.277903 20 C 7.391731 5.362241 5.284887 4.937155 5.489354 21 C 8.368494 6.395443 6.521933 6.142967 6.775331 22 C 9.240932 7.469337 7.586066 7.340185 7.892881 23 C 9.242366 7.658057 7.620143 7.538599 7.942881 24 C 8.367784 6.821731 6.596211 6.599913 6.886129 25 C 7.400091 5.630770 5.345112 5.240328 5.575271 26 C 3.313168 2.515601 1.525463 2.537328 2.998008 27 C 3.738851 3.583947 2.536361 3.621038 3.662668 28 C 4.396439 4.719055 3.806065 4.763659 4.651926 29 C 4.696330 5.076548 4.348405 5.118542 5.091884 30 C 4.359076 4.386284 3.844260 4.417085 4.634232 31 C 3.668984 3.103775 2.557282 3.122679 3.614948 32 H 3.131453 4.464016 5.221950 6.637938 7.639042 33 H 1.080374 2.860627 3.598047 4.874950 5.922492 34 H 4.401858 2.664012 1.930565 2.481924 3.077097 35 H 4.909954 2.738151 2.163835 1.091723 2.153313 36 H 8.162043 5.770269 5.884786 4.952560 5.661566 37 H 8.608965 6.547633 6.810586 6.305277 7.047602 38 H 10.072744 8.327280 8.545070 8.269010 8.869969 39 H 8.617825 7.278285 6.938177 7.076296 7.229210 40 H 6.859971 5.149759 4.633988 4.619286 4.804800 41 H 4.034723 3.830459 2.733423 3.865117 3.816605 42 H 5.526361 6.123501 5.431213 6.168417 6.054695 43 H 4.999572 5.062627 4.689744 5.088636 5.344997 44 H 2.720286 1.089660 2.184906 2.813091 4.225150 45 H 3.297635 1.089280 2.176736 2.737715 4.183424 46 H 6.079744 4.222618 2.784057 2.169344 1.091279 47 H 6.848237 4.710755 3.511996 2.171224 1.091846 48 H 5.884024 4.244487 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027141 2.500934 3.716512 1.399113 22 C 5.973060 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196337 4.265709 1.433971 2.792210 24 C 5.542403 4.933602 3.763195 2.452127 2.418944 25 C 4.161034 3.753895 2.487156 3.717376 1.398332 26 C 3.869691 6.254438 5.761919 10.288491 6.767381 27 C 4.877308 7.243274 6.561748 10.530427 7.377866 28 C 6.126847 8.530636 7.910412 11.866062 8.755186 29 C 6.576014 8.989325 8.553949 12.910136 9.549260 30 C 5.870142 8.219062 7.962904 12.722906 9.093106 31 C 4.531447 6.861615 6.611894 11.479278 7.764564 32 H 6.785638 7.984453 7.082641 8.880329 7.163692 33 H 5.739851 7.647273 7.230517 11.274152 8.085502 34 H 2.440661 4.189977 3.175381 7.094639 3.780776 35 H 2.120350 4.267114 4.331994 9.797965 5.703133 36 H 3.489489 1.079293 2.205143 6.597052 2.932776 37 H 4.820229 2.742039 2.723898 4.581613 2.158308 38 H 6.858800 5.066155 4.644142 2.672955 3.401453 39 H 6.184491 5.870671 4.631903 2.673274 3.401499 40 H 3.784556 4.022154 2.686845 4.590156 2.148075 41 H 4.899761 7.145569 6.290591 9.775133 6.920369 42 H 7.639172 10.054596 9.629476 13.928100 10.619059 43 H 6.510914 8.775404 8.659511 13.611477 9.864679 44 H 3.387559 5.160608 5.010415 9.858869 6.122921 45 H 2.569562 3.956065 3.547189 8.105900 4.479178 46 H 2.769335 4.791503 4.198198 8.597348 5.102168 47 H 2.685139 4.464787 4.392191 9.447919 5.588120 48 H 3.436935 5.698775 5.407205 10.257744 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031846 9.070860 9.025892 7.925295 6.718642 27 C 8.702396 9.609326 9.366063 8.152027 7.069677 28 C 10.082500 10.990742 10.724978 9.489990 8.430694 29 C 10.839085 11.846282 11.706756 10.527148 9.387323 30 C 10.316608 11.422709 11.445233 10.360564 9.133058 31 C 8.963087 10.091962 10.173962 9.140550 7.882401 32 H 7.931841 8.370386 8.093548 7.335613 6.839854 33 H 9.088222 10.046375 10.107001 9.216760 8.168256 34 H 5.105158 5.995846 5.839346 4.726854 3.539184 35 H 6.797049 8.065457 8.393855 7.543039 6.170832 36 H 2.929240 4.246299 5.260325 5.271268 4.275219 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263811 9.056495 8.681621 7.414678 6.433227 42 H 11.915800 12.912258 12.744349 11.544313 10.425940 43 H 11.040880 12.199064 12.305159 11.267167 10.007170 44 H 7.076802 8.229026 8.540001 7.772014 6.543513 45 H 5.409900 6.503096 6.797995 6.086298 4.904965 46 H 6.455293 7.444986 7.325299 6.172252 4.940597 47 H 6.782583 7.941451 8.097218 7.135626 5.821580 48 H 7.837338 8.942409 8.944926 7.837988 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626389 5.613564 6.430520 7.190395 7.201363 33 H 3.165472 3.688570 4.093226 4.082817 3.606003 34 H 3.200432 3.617304 4.999647 5.880573 5.636122 35 H 2.762650 4.037377 4.989126 5.046219 4.094186 36 H 7.308980 8.318926 9.601061 10.029736 9.215650 37 H 8.331534 9.142561 10.508429 11.151097 10.504462 38 H 10.046146 10.630361 12.013526 12.839034 12.368978 39 H 8.149276 8.192056 9.477488 10.607218 10.582014 40 H 5.905060 6.139455 7.478415 8.484732 8.322907 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401544 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739886 3.987948 4.920320 4.975436 4.040146 45 H 3.461000 4.488552 5.708030 6.129172 5.423426 46 H 3.319652 3.649086 4.727883 5.433621 5.217428 47 H 4.007889 4.724297 5.633913 5.957109 5.405105 48 H 2.671979 3.194765 3.927401 4.236603 3.850437 31 32 33 34 35 31 C 0.000000 32 H 6.466931 0.000000 33 H 3.108939 4.161381 0.000000 34 H 4.434602 5.023455 4.981033 0.000000 35 H 2.827885 7.126657 4.780255 3.483904 0.000000 36 H 7.860872 8.795333 8.574430 5.230620 5.211470 37 H 9.129035 8.392909 9.261642 5.632934 6.806449 38 H 11.022807 9.123048 10.880906 7.018046 8.931553 39 H 9.437804 7.382198 9.493441 5.012890 8.081821 40 H 7.130817 6.479323 7.590654 2.756904 5.632940 41 H 3.363413 5.279335 4.251705 3.182731 4.521265 42 H 3.383811 7.968771 4.847163 6.933350 6.052397 43 H 2.132495 7.987155 4.103332 6.554122 4.562685 44 H 2.799992 5.158771 2.678013 3.644724 2.561333 45 H 4.098940 4.602311 3.784070 2.559276 3.028781 46 H 4.242252 7.414993 6.258932 2.653829 3.060114 47 H 4.428871 8.596095 6.840332 3.882035 2.514176 48 H 3.069547 7.887987 5.750327 3.754815 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708602 2.455982 0.000000 39 H 6.282680 4.951696 4.298186 0.000000 40 H 4.744357 4.292295 4.950949 2.470224 0.000000 41 H 8.221517 8.815249 10.099891 7.352078 5.457044 42 H 11.091005 12.233354 13.910199 11.583376 9.503092 43 H 9.723128 11.144918 13.113460 11.541448 9.239398 44 H 6.056255 7.087334 9.032858 8.286907 6.107854 45 H 4.864523 5.513091 7.318921 6.656188 4.598786 46 H 5.799065 6.885497 8.468965 6.399506 4.061815 47 H 5.351763 6.963027 8.869582 7.555300 5.164323 48 H 6.691944 8.110875 9.929640 8.105630 5.719849 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478711 5.974542 4.513847 0.000000 45 H 4.571379 7.186932 6.069484 1.770136 0.000000 46 H 3.490862 6.387345 6.050793 4.763297 4.411516 47 H 4.893560 6.870226 5.983306 4.909170 4.829093 48 H 3.557939 5.131671 4.545025 4.417849 4.744992 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299130 0.0724512 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512410519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000014 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3099 757. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000283 0.000000745 0.000000296 2 9 0.000000576 0.000001086 0.000000588 3 9 -0.000000074 0.000000296 -0.000000285 4 8 0.000000091 -0.000000327 0.000000101 5 7 0.000000500 0.000000151 0.000000030 6 7 0.000000564 0.000000094 0.000000792 7 7 0.000001413 -0.000000302 0.000000631 8 7 -0.000000439 0.000000387 -0.000000280 9 7 -0.000000572 -0.000002007 -0.000001230 10 6 0.000001184 -0.000001355 -0.000000105 11 6 0.000000565 -0.000000612 0.000000771 12 6 0.000000586 -0.000000384 0.000000188 13 6 -0.000000450 0.000000956 -0.000000093 14 6 -0.000000261 0.000000497 0.000000185 15 6 -0.000000565 0.000001024 0.000000051 16 6 0.000000592 0.000000312 0.000000241 17 6 -0.000000274 0.000000137 -0.000000113 18 6 -0.000000047 0.000000006 -0.000000121 19 6 -0.000000229 -0.000001922 -0.000000787 20 6 -0.000000233 -0.000000558 -0.000000255 21 6 -0.000000137 -0.000000606 -0.000000440 22 6 -0.000000017 -0.000001227 -0.000000584 23 6 -0.000000506 -0.000001244 -0.000000718 24 6 -0.000000486 -0.000001086 -0.000000770 25 6 -0.000000447 -0.000000826 -0.000000596 26 6 -0.000000068 0.000000485 0.000000317 27 6 -0.000000006 0.000000352 -0.000000049 28 6 -0.000000643 0.000000674 0.000000608 29 6 0.000000070 0.000000963 0.000000144 30 6 0.000000264 0.000001112 0.000000486 31 6 -0.000000042 0.000000926 0.000000799 32 1 0.000001018 -0.000001072 0.000000154 33 1 0.000000905 0.000000337 0.000000601 34 1 -0.000000072 -0.000000222 -0.000000174 35 1 -0.000000084 0.000000942 0.000000358 36 1 -0.000000009 0.000000170 0.000000089 37 1 0.000000017 -0.000000533 -0.000000157 38 1 -0.000000084 -0.000001256 -0.000000505 39 1 -0.000000629 -0.000001316 -0.000000938 40 1 -0.000000526 -0.000000537 -0.000000613 41 1 -0.000000308 0.000000103 -0.000000228 42 1 -0.000000101 0.000001108 0.000000426 43 1 0.000000252 0.000001440 0.000000731 44 1 0.000000621 0.000000555 0.000000484 45 1 0.000000562 0.000000030 0.000000344 46 1 -0.000000775 0.000000514 -0.000000289 47 1 -0.000000782 0.000001005 -0.000000069 48 1 -0.000000630 0.000000984 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000133 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= 3.27D-11 DEPred=-4.54D-11 R=-7.21D-01 Trust test=-7.21D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00283 0.00307 0.00373 0.00703 Eigenvalues --- 0.00847 0.01014 0.01473 0.01541 0.01639 Eigenvalues --- 0.01819 0.01898 0.02025 0.02118 0.02125 Eigenvalues --- 0.02176 0.02187 0.02213 0.02223 0.02229 Eigenvalues --- 0.02236 0.02240 0.02256 0.02262 0.02268 Eigenvalues --- 0.02285 0.02299 0.02303 0.02339 0.02451 Eigenvalues --- 0.02505 0.02515 0.02593 0.03225 0.04381 Eigenvalues --- 0.04674 0.05026 0.05182 0.05429 0.05531 Eigenvalues --- 0.05608 0.06027 0.06655 0.06744 0.07174 Eigenvalues --- 0.07406 0.08485 0.08542 0.09508 0.12744 Eigenvalues --- 0.15192 0.15794 0.15908 0.15990 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16017 Eigenvalues --- 0.16058 0.16131 0.16329 0.17222 0.17395 Eigenvalues --- 0.18813 0.19480 0.21059 0.22035 0.22342 Eigenvalues --- 0.22877 0.23009 0.23295 0.23560 0.23859 Eigenvalues --- 0.24168 0.24499 0.24783 0.24934 0.24998 Eigenvalues --- 0.25052 0.25189 0.25701 0.25882 0.26589 Eigenvalues --- 0.27788 0.29177 0.29615 0.30282 0.30522 Eigenvalues --- 0.31882 0.33006 0.33968 0.34537 0.34681 Eigenvalues --- 0.34717 0.34942 0.34975 0.35090 0.35485 Eigenvalues --- 0.35535 0.35570 0.35594 0.35609 0.35693 Eigenvalues --- 0.35805 0.35936 0.36078 0.36255 0.36388 Eigenvalues --- 0.38939 0.40605 0.40711 0.42395 0.42790 Eigenvalues --- 0.43314 0.43722 0.46108 0.46411 0.46815 Eigenvalues --- 0.47022 0.47170 0.47296 0.47444 0.47968 Eigenvalues --- 0.48389 0.48614 0.49673 0.51964 0.52347 Eigenvalues --- 0.52694 0.53448 0.54111 0.56070 0.60157 Eigenvalues --- 0.65622 0.66926 1.31669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.99960708D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04330843D-03 Quartic linear search produced a step of -0.67220. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65927 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 -0.00000 0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 -0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14202 -0.00000 -0.00000 0.00000 -0.00000 2.14202 A41 2.15748 -0.00000 0.00000 -0.00000 0.00000 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 -0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 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D100 0.00427 -0.00000 -0.00000 -0.00000 -0.00000 0.00427 D101 -3.12674 -0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 0.00000 -0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 0.00000 -0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 -0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00387 -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 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.520934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926464 6.673661 2 9 0 -1.989263 10.819209 2.821685 3 9 0 2.367760 9.376076 -0.054737 4 8 0 1.084472 8.418406 4.470013 5 7 0 1.125824 11.197523 5.089249 6 7 0 2.143260 10.918519 5.935553 7 7 0 2.702108 12.623092 4.566785 8 7 0 -0.492352 7.381509 6.489981 9 7 0 3.769311 4.254654 11.990077 10 6 0 3.060277 11.796640 5.583591 11 6 0 1.480206 12.213074 4.284112 12 6 0 -0.101830 10.427952 5.115921 13 6 0 -0.055078 9.191356 4.179725 14 6 0 -1.351191 8.339263 4.373890 15 6 0 -1.368952 7.117929 3.443988 16 6 0 -1.478354 7.879579 5.803359 17 6 0 -2.193846 7.228702 8.034176 18 6 0 -0.874537 7.012737 7.765495 19 6 0 2.985391 4.722466 11.278597 20 6 0 0.121015 6.429807 8.682265 21 6 0 -0.114456 6.371367 10.060182 22 6 0 0.818227 5.810045 10.914151 23 6 0 2.013885 5.301820 10.397235 24 6 0 2.264395 5.361819 9.023753 25 6 0 1.322461 5.922319 8.177968 26 6 0 0.069849 9.649356 2.730012 27 6 0 1.179025 9.294916 1.966267 28 6 0 1.283493 9.734334 0.658428 29 6 0 0.320701 10.524811 0.057915 30 6 0 -0.791106 10.885655 0.808383 31 6 0 -0.892897 10.445722 2.114704 32 1 0 4.018823 11.848030 6.080822 33 1 0 0.825156 12.618359 3.526575 34 1 0 0.912726 7.973415 5.322992 35 1 0 -2.207692 8.974778 4.140684 36 1 0 -2.744109 7.002926 8.934793 37 1 0 -1.027531 6.782164 10.475302 38 1 0 0.628899 5.770849 11.980402 39 1 0 3.191654 4.967603 8.624589 40 1 0 1.511213 5.963475 7.112517 41 1 0 1.954037 8.677476 2.398997 42 1 0 0.441074 10.847322 -0.969030 43 1 0 -1.579574 11.502607 0.394527 44 1 0 -0.929764 11.081042 4.841407 45 1 0 -0.240001 10.104684 6.146909 46 1 0 -0.486828 6.499182 3.616902 47 1 0 -2.259938 6.514098 3.627456 48 1 0 -1.377244 7.427876 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917664 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647820 4.234228 4.799721 0.000000 5 N 5.481975 3.871529 5.596487 2.847570 0.000000 6 N 5.977049 5.175305 6.189758 3.085354 1.352498 7 N 7.665608 5.320557 5.658035 4.506162 2.188581 8 N 2.551363 5.245467 7.415651 2.764381 4.375216 9 N 9.342027 12.661516 13.163239 9.005363 10.139669 10 C 7.254517 5.837923 6.174905 4.068946 2.084567 11 C 6.630317 4.014819 5.259460 3.819774 1.343568 12 C 4.117851 2.996499 5.825892 2.421319 1.449167 13 C 4.045181 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994430 5.875229 2.438843 3.849284 15 C 3.697802 3.804145 5.594937 2.960280 5.057062 16 C 1.734572 4.218156 7.165849 2.938745 4.277903 17 C 1.718390 6.332746 9.531526 4.986585 5.953516 18 C 2.540040 6.338226 8.789419 4.083360 5.355014 19 C 8.187416 11.551486 12.267112 7.976860 9.148355 20 C 3.984812 7.620139 9.490183 4.756663 6.053967 21 C 4.699689 8.700233 10.839800 6.072709 7.038484 22 C 6.072295 9.922788 11.637617 6.957108 7.940341 23 C 6.758200 10.190964 11.223570 6.760835 7.982649 24 C 6.291555 9.292059 9.926930 5.609946 7.129664 25 C 4.977350 7.977269 8.988800 4.476161 6.116096 26 C 5.273563 2.370001 3.620760 2.360572 3.012955 27 C 6.427563 3.618460 2.346089 2.654422 3.657289 28 C 7.590273 4.070328 1.346323 4.037258 4.668828 29 C 7.835899 3.614004 2.350049 4.948423 5.139560 30 C 6.923948 2.343795 3.605861 4.797149 4.700818 31 C 5.610584 1.356957 4.059864 3.683406 3.672650 32 H 8.042792 6.912130 6.817746 4.792436 3.126631 33 H 6.810468 3.413908 5.071274 4.312415 2.133336 34 H 4.118825 4.772486 5.744959 0.977286 3.239587 35 H 2.847526 2.278024 6.220720 3.355049 4.117366 36 H 2.453644 7.245957 10.610122 6.049452 6.881805 37 H 4.423399 8.706349 11.363894 6.572772 7.289849 38 H 6.768924 10.780669 12.683291 7.976406 8.785427 39 H 7.115219 9.734316 9.769552 5.797307 7.455079 40 H 4.919297 7.364966 7.984300 3.632027 5.624713 41 H 6.569806 4.507250 2.584573 2.261055 3.778099 42 H 8.867503 4.502982 2.590871 5.991393 6.106903 43 H 7.360168 2.554598 4.506152 5.763594 5.427031 44 H 4.183782 2.295730 6.144330 3.359272 2.073749 45 H 3.538230 3.824602 6.766956 2.722084 2.044119 46 H 4.193702 4.642447 5.468649 2.623014 5.181010 47 H 3.433634 4.388224 6.570011 3.939717 5.961098 48 H 4.592899 3.472095 4.882127 3.366826 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445704 6.432531 0.000000 9 N 9.149230 11.237212 7.628240 0.000000 10 C 1.317532 1.358382 5.738998 9.921055 0.000000 11 C 2.200630 1.319493 5.665763 11.311868 2.087747 12 C 2.439853 3.603090 3.364724 10.017453 3.477203 13 C 3.301321 4.419129 2.967160 9.999929 4.296950 14 C 4.615467 5.900647 2.476436 10.045390 5.733923 15 C 5.743520 6.938373 3.180562 10.374764 6.788689 16 C 4.729559 6.442538 1.300663 8.885581 5.999236 17 C 6.068729 8.068000 2.302818 7.749410 7.380869 18 C 5.264116 7.382426 1.381664 6.857072 6.567281 19 C 8.224864 10.370563 6.488147 1.157403 9.081995 20 C 5.637591 7.871213 2.467400 5.383584 6.858858 21 C 6.541134 8.786040 3.729548 4.825828 7.717018 22 C 7.255250 9.500298 4.874463 3.505105 8.323519 23 C 7.174305 9.384499 5.086547 2.591374 8.151613 24 C 6.358346 8.531251 4.254268 3.505662 7.339963 25 C 5.537522 7.735918 2.876122 4.827044 6.652701 26 C 4.023096 4.375571 4.426801 11.337444 4.657939 27 C 4.395574 4.489903 5.188316 11.514799 4.783594 28 C 5.476271 5.062870 6.534250 12.830139 5.627371 29 C 6.166308 5.513963 7.205059 13.913456 6.297295 30 C 5.907576 5.417270 6.681979 13.776714 6.202068 31 C 4.903129 4.865974 5.356575 12.553426 5.430077 32 H 2.098292 2.150992 6.361440 9.625014 1.081060 33 H 3.229555 2.145928 6.159724 12.257670 3.146792 34 H 3.250090 5.039170 1.920015 8.151029 4.392828 35 H 5.092197 6.131712 3.316640 10.936961 6.147876 36 H 6.943608 8.962535 3.345271 7.701455 8.240214 37 H 6.911777 9.106987 4.065515 5.629613 8.110732 38 H 8.082821 10.305976 5.830622 3.487281 9.118165 39 H 6.613884 8.678246 4.894425 3.488336 7.476675 40 H 5.131977 7.228380 2.532319 5.640006 6.225996 41 H 4.191099 4.563639 4.939687 10.716594 4.592885 42 H 7.111665 6.237859 8.277681 14.915727 7.120272 43 H 6.701016 6.082435 7.437745 14.683329 6.967141 44 H 3.266044 3.955228 4.073779 10.944604 4.121085 45 H 2.527238 4.182724 2.756277 9.189126 3.751250 46 H 5.641281 6.969495 3.005514 9.657261 6.671797 47 H 6.641867 7.926162 3.474308 10.554164 7.748316 48 H 6.090540 6.952420 4.187081 11.338842 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897798 3.918828 2.562552 1.535151 0.000000 16 C 5.462635 2.976844 2.526393 1.506937 2.481675 17 C 7.239172 4.809153 4.825261 3.916773 4.665034 18 C 6.686430 4.391015 4.275002 3.672853 4.350970 19 C 10.358457 8.947742 8.922411 8.919761 9.277912 20 C 7.391707 5.362241 5.284887 4.937155 5.489359 21 C 8.368481 6.395449 6.521936 6.142967 6.775333 22 C 9.240910 7.469340 7.586067 7.340185 7.892886 23 C 9.242323 7.658052 7.620140 7.538599 7.942889 24 C 8.367726 6.821721 6.596205 6.599913 6.886139 25 C 7.400040 5.630761 5.345106 5.240328 5.575281 26 C 3.313153 2.515600 1.525463 2.537328 2.998005 27 C 3.738818 3.583947 2.536361 3.621038 3.662665 28 C 4.396412 4.719054 3.806065 4.763659 4.651923 29 C 4.696320 5.076547 4.348405 5.118543 5.091881 30 C 4.359081 4.386282 3.844259 4.417086 4.634229 31 C 3.668990 3.103773 2.557281 3.122679 3.614945 32 H 3.131453 4.464016 5.221950 6.637929 7.639036 33 H 1.080374 2.860630 3.598023 4.874945 5.922471 34 H 4.401820 2.664011 1.930566 2.481926 3.077104 35 H 4.909962 2.738149 2.163835 1.091724 2.153313 36 H 8.162066 5.770288 5.884793 4.952560 5.661556 37 H 8.608970 6.547645 6.810592 6.305278 7.047601 38 H 10.072729 8.327285 8.545073 8.269010 8.869972 39 H 8.617752 7.278269 6.938168 7.076296 7.229223 40 H 6.859907 5.149743 4.633978 4.619285 4.804812 41 H 4.034678 3.830461 2.733424 3.865116 3.816602 42 H 5.526353 6.123499 5.431213 6.168418 6.054693 43 H 4.999589 5.062624 4.689743 5.088637 5.344995 44 H 2.720300 1.089660 2.184906 2.813099 4.225155 45 H 3.297641 1.089280 2.176736 2.737708 4.183421 46 H 6.079717 4.222620 2.784058 2.169344 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884008 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027142 2.500934 3.716512 1.399113 22 C 5.973060 4.402207 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433971 2.792210 24 C 5.542403 4.933602 3.763195 2.452127 2.418944 25 C 4.161034 3.753895 2.487156 3.717376 1.398332 26 C 3.869691 6.254442 5.761919 10.288486 6.767380 27 C 4.877306 7.243274 6.561746 10.530421 7.377863 28 C 6.126845 8.530636 7.910410 11.866056 8.755182 29 C 6.576015 8.989328 8.553949 12.910131 9.549258 30 C 5.870143 8.219067 7.962905 12.722901 9.093105 31 C 4.531449 6.861621 6.611896 11.479274 7.764564 32 H 6.785613 7.984425 7.082595 8.880231 7.163627 33 H 5.739856 7.647304 7.230518 11.274112 8.085489 34 H 2.440660 4.189977 3.175379 7.094635 3.780773 35 H 2.120350 4.267114 4.331993 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820229 2.742040 2.723898 4.581613 2.158308 38 H 6.858799 5.066155 4.644142 2.672956 3.401453 39 H 6.184491 5.870670 4.631903 2.673274 3.401499 40 H 3.784556 4.022153 2.686845 4.590156 2.148075 41 H 4.899759 7.145567 6.290588 9.775127 6.920365 42 H 7.639173 10.054598 9.629476 13.928094 10.619057 43 H 6.510916 8.775410 8.659513 13.611473 9.864679 44 H 3.387576 5.160640 5.010434 9.858871 6.122933 45 H 2.569560 3.956079 3.547194 8.105902 4.479183 46 H 2.769335 4.791495 4.198200 8.597361 5.102175 47 H 2.685138 4.464775 4.392192 9.447931 5.588125 48 H 3.436934 5.698768 5.407207 10.257753 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031848 9.070860 9.025888 7.925288 6.718635 27 C 8.702396 9.609325 9.366058 8.152018 7.069668 28 C 10.082499 10.990740 10.724972 9.489980 8.430685 29 C 10.839087 11.846282 11.706752 10.527140 9.387316 30 C 10.316610 11.422710 11.445229 10.360557 9.133052 31 C 8.963089 10.091963 10.173959 9.140543 7.882395 32 H 7.931780 8.370313 8.093458 7.335516 6.839769 33 H 9.088223 10.046365 10.106968 9.216710 8.168214 34 H 5.105157 5.995844 5.839342 4.726846 3.539175 35 H 6.797048 8.065456 8.393854 7.543037 6.170831 36 H 2.929240 4.246300 5.260324 5.271267 4.275218 37 H 1.083874 2.131766 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263811 9.056493 8.681616 7.414668 6.433217 42 H 11.915801 12.912258 12.744345 11.544305 10.425933 43 H 11.040882 12.199065 12.305156 11.267160 10.007165 44 H 7.076820 8.229040 8.540006 7.772013 6.543514 45 H 5.409909 6.503103 6.797998 6.086295 4.904963 46 H 6.455298 7.444993 7.325310 6.172266 4.940610 47 H 6.782584 7.941456 8.097228 7.135641 5.821593 48 H 7.837341 8.942414 8.944934 7.837998 6.554859 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626410 5.613592 6.430560 7.190440 7.201402 33 H 3.165435 3.688504 4.093158 4.082771 3.605986 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762652 4.037379 4.989129 5.046223 4.094190 36 H 7.308984 8.318927 9.601062 10.029740 9.215657 37 H 8.331539 9.142564 10.508432 11.151102 10.504468 38 H 10.046147 10.630362 12.013526 12.839036 12.368980 39 H 8.149265 8.192043 9.477475 10.607207 10.582003 40 H 5.905048 6.139441 7.478402 8.484722 8.322898 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987940 4.920310 4.975424 4.040134 45 H 3.460999 4.488555 5.708031 6.129171 5.423420 46 H 3.319648 3.649081 4.727876 5.433615 5.217423 47 H 4.007887 4.724295 5.633910 5.957107 5.405104 48 H 2.671977 3.194763 3.927399 4.236601 3.850434 31 32 33 34 35 31 C 0.000000 32 H 6.466959 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023424 4.980993 0.000000 35 H 2.827889 7.126655 4.780270 3.483905 0.000000 36 H 7.860880 8.795307 8.574471 5.230620 5.211470 37 H 9.129040 8.392862 9.261664 5.632936 6.806447 38 H 11.022809 9.122979 10.880905 7.018045 8.931551 39 H 9.437794 7.382089 9.493373 5.012880 8.081820 40 H 7.130808 6.479235 7.590595 2.756890 5.632939 41 H 3.363414 5.279355 4.251631 3.182732 4.521267 42 H 3.383811 7.968822 4.847119 6.933351 6.052401 43 H 2.132495 7.987197 4.103334 6.554122 4.562690 44 H 2.799983 5.158772 2.678035 3.644728 2.561340 45 H 4.098934 4.602304 3.784082 2.559282 3.028768 46 H 4.242248 7.414983 6.258897 2.653839 3.060114 47 H 4.428870 8.596085 6.840320 3.882041 2.514176 48 H 3.069543 7.887992 5.750301 3.754822 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708603 2.455982 0.000000 39 H 6.282679 4.951696 4.298186 0.000000 40 H 4.744356 4.292294 4.950949 2.470224 0.000000 41 H 8.221516 8.815251 10.099892 7.352065 5.457029 42 H 11.091009 12.233358 13.910200 11.583364 9.503082 43 H 9.723137 11.144924 13.113462 11.541439 9.239390 44 H 6.056293 7.087361 9.032875 8.286899 6.107847 45 H 4.864540 5.513105 7.318931 6.656182 4.598778 46 H 5.799055 6.885498 8.468971 6.399524 4.061832 47 H 5.351747 6.963022 8.869584 7.555319 5.164341 48 H 6.691935 8.110875 9.929644 8.105644 5.719860 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974530 4.513835 0.000000 45 H 4.571386 7.186930 6.069476 1.770137 0.000000 46 H 3.490857 6.387339 6.050789 4.763302 4.411519 47 H 4.893557 6.870224 5.983305 4.909177 4.829089 48 H 3.557940 5.131668 4.545021 4.417849 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521434483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= -0.000012 0.000019 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2566. 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 3.11D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000212 0.000000693 0.000000278 2 9 0.000000371 0.000001132 0.000000658 3 9 -0.000000354 0.000000384 -0.000000083 4 8 -0.000000110 -0.000000077 -0.000000140 5 7 0.000000833 -0.000000160 0.000000318 6 7 0.000000628 -0.000000623 0.000000183 7 7 0.000001070 -0.000000489 0.000000331 8 7 -0.000000239 0.000000164 -0.000000036 9 7 -0.000000424 -0.000002115 -0.000001079 10 6 0.000000933 -0.000000783 0.000000313 11 6 0.000000699 -0.000000177 0.000000693 12 6 0.000000607 0.000000336 0.000000421 13 6 -0.000000003 0.000000258 0.000000266 14 6 -0.000000150 0.000000775 0.000000065 15 6 -0.000000657 0.000000831 -0.000000043 16 6 0.000000107 0.000000339 0.000000209 17 6 -0.000000070 0.000000157 0.000000031 18 6 -0.000000150 -0.000000029 -0.000000230 19 6 -0.000000577 -0.000001686 -0.000001099 20 6 -0.000000268 -0.000000508 -0.000000377 21 6 -0.000000133 -0.000000687 -0.000000274 22 6 -0.000000170 -0.000001149 -0.000000544 23 6 -0.000000224 -0.000001395 -0.000000701 24 6 -0.000000483 -0.000001107 -0.000000712 25 6 -0.000000397 -0.000000763 -0.000000597 26 6 0.000000049 0.000000578 0.000000241 27 6 -0.000000119 0.000000338 0.000000047 28 6 -0.000000226 0.000000608 0.000000074 29 6 -0.000000031 0.000000954 0.000000357 30 6 0.000000161 0.000001127 0.000000583 31 6 0.000000109 0.000000970 0.000000370 32 1 0.000001029 -0.000001142 0.000000194 33 1 0.000000976 0.000000213 0.000000677 34 1 -0.000000203 -0.000000126 -0.000000171 35 1 -0.000000042 0.000000931 0.000000340 36 1 -0.000000058 0.000000208 0.000000066 37 1 0.000000040 -0.000000551 -0.000000164 38 1 -0.000000094 -0.000001264 -0.000000514 39 1 -0.000000625 -0.000001294 -0.000000948 40 1 -0.000000505 -0.000000576 -0.000000566 41 1 -0.000000304 0.000000078 -0.000000143 42 1 -0.000000055 0.000001097 0.000000403 43 1 0.000000285 0.000001429 0.000000749 44 1 0.000000621 0.000000427 0.000000558 45 1 0.000000477 0.000000063 0.000000342 46 1 -0.000000728 0.000000550 -0.000000249 47 1 -0.000000749 0.000001049 -0.000000070 48 1 -0.000000636 0.000001015 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 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 0.000000526 RMS 0.000000098 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 DE= -9.09D-12 DEPred=-4.52D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00235 0.00302 0.00392 0.00728 Eigenvalues --- 0.00845 0.01011 0.01449 0.01536 0.01646 Eigenvalues --- 0.01818 0.01894 0.02010 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02224 0.02230 Eigenvalues --- 0.02236 0.02241 0.02257 0.02262 0.02269 Eigenvalues --- 0.02285 0.02297 0.02303 0.02341 0.02394 Eigenvalues --- 0.02501 0.02519 0.02570 0.03218 0.04376 Eigenvalues --- 0.04668 0.04987 0.05173 0.05447 0.05527 Eigenvalues --- 0.05611 0.06000 0.06713 0.06750 0.07154 Eigenvalues --- 0.07343 0.08451 0.08568 0.09529 0.12707 Eigenvalues --- 0.15231 0.15789 0.15861 0.15990 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16033 0.16082 0.16291 0.17247 0.17421 Eigenvalues --- 0.18724 0.19434 0.20987 0.22034 0.22266 Eigenvalues --- 0.22596 0.23007 0.23287 0.23407 0.23693 Eigenvalues --- 0.24179 0.24507 0.24780 0.24936 0.24998 Eigenvalues --- 0.25071 0.25225 0.25729 0.25878 0.26617 Eigenvalues --- 0.27834 0.29254 0.29646 0.30244 0.30526 Eigenvalues --- 0.31748 0.33008 0.34038 0.34552 0.34681 Eigenvalues --- 0.34711 0.34923 0.34945 0.35077 0.35487 Eigenvalues --- 0.35535 0.35571 0.35594 0.35604 0.35695 Eigenvalues --- 0.35813 0.35930 0.36055 0.36273 0.36343 Eigenvalues --- 0.38635 0.40518 0.40596 0.42394 0.42773 Eigenvalues --- 0.43332 0.43735 0.46107 0.46121 0.46930 Eigenvalues --- 0.47086 0.47209 0.47275 0.47531 0.47868 Eigenvalues --- 0.48299 0.48625 0.49927 0.51950 0.52278 Eigenvalues --- 0.52654 0.53264 0.54039 0.55945 0.60119 Eigenvalues --- 0.65149 0.66965 1.31282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.30737751D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86877883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 -0.00000 0.00000 -0.00001 -0.00001 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00001 0.00001 2.11322 A5 2.25993 -0.00000 0.00000 -0.00001 -0.00001 2.25992 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00001 0.00001 1.85718 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 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 -0.00001 -0.00001 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 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2.09439 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11454 0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27100 0.00000 0.00000 -0.00004 -0.00004 1.27097 D6 -0.83644 -0.00000 0.00000 -0.00004 -0.00004 -0.83648 D7 -2.93526 0.00000 0.00000 -0.00004 -0.00004 -2.93530 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 -0.00000 0.00000 0.00001 0.00001 3.11825 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13402 -0.00000 0.00000 -0.00000 -0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 -0.00001 -0.00001 -3.11613 D13 0.03453 0.00000 0.00000 -0.00001 -0.00001 0.03452 D14 -1.55929 0.00000 0.00000 0.00003 0.00003 -1.55926 D15 2.58155 0.00000 0.00000 0.00003 0.00003 2.58158 D16 0.54192 0.00000 0.00000 0.00003 0.00003 0.54195 D17 1.55261 0.00000 0.00000 0.00004 0.00004 1.55265 D18 -0.58974 0.00000 0.00000 0.00004 0.00004 -0.58969 D19 -2.62936 -0.00000 0.00000 0.00004 0.00004 -2.62932 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 0.00001 0.00001 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D26 -0.00743 0.00000 0.00000 -0.00000 -0.00000 -0.00743 D27 -3.12025 0.00000 0.00000 0.00002 0.00002 -3.12023 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92701 0.00000 0.00000 0.00000 0.00000 0.92701 D31 3.04210 0.00000 0.00000 0.00001 0.00001 3.04211 D32 -1.12250 -0.00000 0.00000 0.00001 0.00001 -1.12249 D33 3.05278 -0.00000 0.00000 0.00000 0.00000 3.05278 D34 -1.11532 -0.00000 0.00000 0.00000 0.00000 -1.11531 D35 1.00327 -0.00000 0.00000 0.00000 0.00000 1.00327 D36 -1.14012 0.00000 0.00000 -0.00000 -0.00000 -1.14012 D37 0.97498 0.00000 0.00000 -0.00000 -0.00000 0.97498 D38 3.09356 0.00000 0.00000 -0.00000 -0.00000 3.09356 D39 -1.05510 0.00000 0.00000 -0.00001 -0.00001 -1.05511 D40 1.07478 -0.00000 0.00000 -0.00001 -0.00001 1.07476 D41 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D42 3.11861 0.00000 0.00000 -0.00002 -0.00002 3.11859 D43 -1.03470 -0.00000 0.00000 -0.00002 -0.00002 -1.03472 D44 1.03074 0.00000 0.00000 -0.00001 -0.00001 1.03072 D45 1.00840 -0.00000 0.00000 -0.00001 -0.00001 1.00839 D46 3.13828 -0.00000 0.00000 -0.00002 -0.00002 3.13827 D47 -1.07947 0.00000 0.00000 -0.00001 -0.00001 -1.07948 D48 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D49 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13616 D50 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 D51 -1.05848 -0.00000 0.00000 -0.00000 -0.00000 -1.05849 D52 -2.10668 0.00000 0.00000 0.00000 0.00000 -2.10668 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00365 0.00000 0.00000 -0.00001 -0.00001 1.00364 D55 3.09770 0.00000 0.00000 -0.00001 -0.00001 3.09769 D56 -1.09495 0.00000 0.00000 -0.00001 -0.00001 -1.09496 D57 -1.14036 -0.00000 0.00000 -0.00002 -0.00002 -1.14037 D58 0.95370 -0.00000 0.00000 -0.00002 -0.00002 0.95368 D59 3.04423 -0.00000 0.00000 -0.00002 -0.00002 3.04422 D60 3.08027 0.00000 0.00000 -0.00001 -0.00001 3.08026 D61 -1.10886 0.00000 0.00000 -0.00001 -0.00001 -1.10887 D62 0.98167 0.00000 0.00000 -0.00001 -0.00001 0.98166 D63 2.38669 0.00000 0.00000 0.00012 0.00012 2.38681 D64 -0.78624 0.00000 0.00000 0.00009 0.00009 -0.78615 D65 -1.74360 0.00000 0.00000 0.00012 0.00012 -1.74349 D66 1.36665 0.00000 0.00000 0.00010 0.00010 1.36674 D67 0.32597 0.00000 0.00000 0.00011 0.00011 0.32608 D68 -2.84697 0.00000 0.00000 0.00009 0.00009 -2.84688 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 -0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84398 0.00000 0.00000 0.00003 0.00003 2.84401 D74 -0.29930 0.00000 0.00000 0.00003 0.00003 -0.29927 D75 -0.31126 0.00000 0.00000 0.00003 0.00003 -0.31122 D76 2.82865 0.00000 0.00000 0.00003 0.00003 2.82868 D77 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D78 -0.02952 0.00000 0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 -0.00000 0.00000 -0.00000 -0.00000 -0.01028 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 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 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D92 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D95 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01493 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12680 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000525 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-1.086664D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978105 7.926322 6.673613 2 9 0 -1.989235 10.819266 2.821722 3 9 0 2.367707 9.376031 -0.054770 4 8 0 1.084455 8.418359 4.469986 5 7 0 1.125885 11.197477 5.089248 6 7 0 2.143345 10.918425 5.935507 7 7 0 2.702174 12.623039 4.566783 8 7 0 -0.492356 7.381538 6.489991 9 7 0 3.769342 4.254809 11.990135 10 6 0 3.060363 11.796546 5.583548 11 6 0 1.480255 12.213053 4.284138 12 6 0 -0.101785 10.427934 5.115933 13 6 0 -0.055077 9.191344 4.179724 14 6 0 -1.351210 8.339287 4.373896 15 6 0 -1.369026 7.117973 3.443966 16 6 0 -1.478369 7.879566 5.803355 17 6 0 -2.193888 7.228566 8.034129 18 6 0 -0.874556 7.012699 7.765483 19 6 0 2.985414 4.722588 11.278642 20 6 0 0.121006 6.429809 8.682266 21 6 0 -0.114521 6.371278 10.060170 22 6 0 0.818171 5.809994 10.914152 23 6 0 2.013898 5.301900 10.397265 24 6 0 2.264466 5.361993 9.023799 25 6 0 1.322520 5.922452 8.177998 26 6 0 0.069844 9.649357 2.730013 27 6 0 1.178998 9.294891 1.966250 28 6 0 1.283461 9.734315 0.658412 29 6 0 0.320683 10.524824 0.057919 30 6 0 -0.791104 10.885694 0.808406 31 6 0 -0.892889 10.445753 2.114723 32 1 0 4.018927 11.847900 6.080749 33 1 0 0.825186 12.618377 3.526639 34 1 0 0.912718 7.973395 5.322982 35 1 0 -2.207697 8.974833 4.140719 36 1 0 -2.744164 7.002728 8.934721 37 1 0 -1.027652 6.781971 10.475269 38 1 0 0.628797 5.770725 11.980393 39 1 0 3.191778 4.967880 8.624656 40 1 0 1.511319 5.963676 7.112558 41 1 0 1.953999 8.677425 2.398965 42 1 0 0.441051 10.847340 -0.969026 43 1 0 -1.579560 11.502671 0.394566 44 1 0 -0.929706 11.081046 4.841436 45 1 0 -0.239953 10.104658 6.146919 46 1 0 -0.486910 6.499203 3.616845 47 1 0 -2.260020 6.514159 3.627445 48 1 0 -1.377338 7.427941 2.397722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917728 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647846 4.234229 4.799718 0.000000 5 N 5.482098 3.871524 5.596491 2.847577 0.000000 6 N 5.977184 5.175298 6.189729 3.085341 1.352497 7 N 7.665733 5.320541 5.658064 4.506187 2.188581 8 N 2.551364 5.245457 7.415650 2.764372 4.375177 9 N 9.342026 12.661481 13.163254 9.005355 10.139563 10 C 7.254652 5.837911 6.174892 4.068953 2.084567 11 C 6.630432 4.014806 5.259505 3.819803 1.343569 12 C 4.117967 2.996500 5.825896 2.421322 1.449166 13 C 4.045226 2.869715 4.882104 1.407228 2.499295 14 C 2.847109 2.994431 5.875225 2.438841 3.849283 15 C 3.697727 3.804132 5.594923 2.960286 5.057063 16 C 1.734573 4.218170 7.165845 2.938747 4.277922 17 C 1.718390 6.332787 9.531529 4.986608 5.953609 18 C 2.540040 6.338235 8.789424 4.083369 5.355031 19 C 8.187415 11.551455 12.267125 7.976853 9.148258 20 C 3.984812 7.620133 9.490189 4.756666 6.053942 21 C 4.699685 8.700246 10.839835 6.072746 7.038527 22 C 6.072292 9.922790 11.637652 6.957137 7.940350 23 C 6.758200 10.190940 11.223581 6.760830 7.982570 24 C 6.291558 9.292015 9.926912 5.609903 7.129510 25 C 4.977354 7.977231 8.988777 4.476113 6.115957 26 C 5.273597 2.370001 3.620760 2.360571 3.012954 27 C 6.427578 3.618460 2.346090 2.654419 3.657291 28 C 7.590285 4.070328 1.346323 4.037256 4.668831 29 C 7.835918 3.614004 2.350049 4.948421 5.139561 30 C 6.923981 2.343795 3.605862 4.797148 4.700816 31 C 5.610627 1.356958 4.059864 3.683406 3.672647 32 H 8.042930 6.912117 6.817716 4.792435 3.126630 33 H 6.810569 3.413895 5.071358 4.312456 2.133337 34 H 4.118851 4.772485 5.744963 0.977286 3.239564 35 H 2.847535 2.278028 6.220725 3.355047 4.117356 36 H 2.453643 7.246009 10.610126 6.049480 6.881923 37 H 4.423392 8.706387 11.363949 6.572837 7.289968 38 H 6.768918 10.780682 12.683344 7.976453 8.785477 39 H 7.115223 9.734252 9.769510 5.797232 7.454857 40 H 4.919307 7.364911 7.984245 3.631924 5.624501 41 H 6.569811 4.507250 2.584574 2.261050 3.778102 42 H 8.867520 4.502983 2.590871 5.991390 6.106904 43 H 7.360207 2.554597 4.506153 5.763593 5.427027 44 H 4.183909 2.295730 6.144335 3.359274 2.073746 45 H 3.538365 3.824603 6.766960 2.722088 2.044122 46 H 4.193632 4.642428 5.468614 2.623013 5.181009 47 H 3.433510 4.388219 6.569999 3.939717 5.961098 48 H 4.592830 3.472071 4.882124 3.366843 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445666 6.432503 0.000000 9 N 9.149107 11.237094 7.628242 0.000000 10 C 1.317533 1.358382 5.738967 9.920928 0.000000 11 C 2.200630 1.319493 5.665732 11.311762 2.087746 12 C 2.439855 3.603087 3.364686 10.017372 3.477203 13 C 3.301310 4.419138 2.967145 9.999904 4.296949 14 C 4.615463 5.900649 2.476444 10.045402 5.733923 15 C 5.743515 6.938382 3.180611 10.374851 6.788692 16 C 4.729581 6.442561 1.300663 8.885583 5.999261 17 C 6.068843 8.068101 2.302819 7.749408 7.380985 18 C 5.264146 7.382452 1.381665 6.857072 6.567314 19 C 8.224753 10.370459 6.488149 1.157403 9.081883 20 C 5.637571 7.871196 2.467401 5.383584 6.858844 21 C 6.541204 8.786103 3.729552 4.825826 7.717096 22 C 7.255278 9.500324 4.874467 3.505104 8.323556 23 C 7.174217 9.384419 5.086550 2.591374 8.151527 24 C 6.358156 8.531082 4.254269 3.505662 7.339771 25 C 5.537352 7.735774 2.876121 4.827045 6.652537 26 C 4.023075 4.375577 4.426794 11.337429 4.657927 27 C 4.395547 4.489923 5.188312 11.514799 4.783582 28 C 5.476244 5.062889 6.534249 12.830142 5.627357 29 C 6.166284 5.513970 7.205056 13.913451 6.297277 30 C 5.907557 5.417265 6.681974 13.776697 6.202050 31 C 4.903114 4.865969 5.356568 12.553404 5.430063 32 H 2.098291 2.150993 6.361410 9.624873 1.081060 33 H 3.229555 2.145928 6.159696 12.257573 3.146792 34 H 3.250051 5.039165 1.920011 8.151019 4.392807 35 H 5.092188 6.131702 3.316634 10.936953 6.147868 36 H 6.943754 8.962667 3.345272 7.701453 8.240364 37 H 6.911940 9.107134 4.065521 5.629611 8.110904 38 H 8.082903 10.306053 5.830627 3.487280 9.118260 39 H 6.613600 8.677990 4.894423 3.488338 7.476381 40 H 5.131709 7.228155 2.532318 5.640005 6.225735 41 H 4.191069 4.563668 4.939683 10.716602 4.592877 42 H 7.111640 6.237865 8.277679 14.915724 7.120253 43 H 6.701000 6.082423 7.437739 14.683307 6.967121 44 H 3.266050 3.955216 4.073742 10.944518 4.121083 45 H 2.527256 4.182725 2.756227 9.189034 3.751261 46 H 5.641272 6.969506 3.005580 9.657380 6.671799 47 H 6.641863 7.926169 3.474357 10.554263 7.748318 48 H 6.090534 6.952430 4.187125 11.338936 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526140 0.000000 13 C 3.390999 1.551717 0.000000 14 C 4.799095 2.544431 1.563222 0.000000 15 C 5.897808 3.918829 2.562551 1.535153 0.000000 16 C 5.462654 2.976863 2.526400 1.506939 2.481672 17 C 7.239259 4.809233 4.825292 3.916774 4.665000 18 C 6.686447 4.391027 4.275009 3.672859 4.350987 19 C 10.358362 8.947668 8.922388 8.919772 9.277994 20 C 7.391684 5.362217 5.284881 4.937163 5.489403 21 C 8.368524 6.395475 6.521960 6.142978 6.775359 22 C 9.240921 7.469340 7.586081 7.340197 7.892928 23 C 9.242247 7.657990 7.620122 7.538611 7.942963 24 C 8.367580 6.821606 6.596155 6.599923 6.886237 25 C 7.399912 5.630653 5.345056 5.240336 5.575370 26 C 3.313171 2.515602 1.525464 2.537326 2.997996 27 C 3.738855 3.583950 2.536362 3.621034 3.662655 28 C 4.396449 4.719058 3.806066 4.763655 4.651908 29 C 4.696345 5.076551 4.348406 5.118539 5.091862 30 C 4.359090 4.386285 3.844261 4.417084 4.634210 31 C 3.668995 3.103776 2.557284 3.122678 3.614930 32 H 3.131454 4.464016 5.221944 6.637927 7.639036 33 H 1.080374 2.860624 3.598047 4.874952 5.922487 34 H 4.401817 2.663991 1.930561 2.481937 3.077142 35 H 4.909952 2.738140 2.163832 1.091724 2.153314 36 H 8.162177 5.770386 5.884831 4.952559 5.661509 37 H 8.609085 6.547729 6.810644 6.305290 7.047599 38 H 10.072781 8.327314 8.545102 8.269023 8.870003 39 H 8.617536 7.278110 6.938093 7.076304 7.229342 40 H 6.859711 5.149584 4.633892 4.619293 4.804931 41 H 4.034721 3.830462 2.733423 3.865112 3.816597 42 H 5.526377 6.123503 5.431214 6.168415 6.054672 43 H 4.999588 5.062627 4.689744 5.088636 5.344974 44 H 2.720282 1.089660 2.184906 2.813095 4.225148 45 H 3.297636 1.089280 2.176736 2.737707 4.183425 46 H 6.079729 4.222619 2.784050 2.169342 1.091279 47 H 6.848234 4.710755 3.511995 2.171225 1.091846 48 H 5.884021 4.244486 2.834341 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431486 0.000000 18 C 2.228451 1.363600 0.000000 19 C 7.737612 6.605449 5.699673 0.000000 20 C 3.598322 2.533146 1.473566 4.226181 0.000000 21 C 4.717572 3.027136 2.500933 3.716511 1.399114 22 C 5.973062 4.402201 3.771730 2.451989 2.418993 23 C 6.320150 5.196337 4.265710 1.433970 2.792211 24 C 5.542404 4.933605 3.763196 2.452127 2.418945 25 C 4.161034 3.753899 2.487158 3.717376 1.398332 26 C 3.869696 6.254467 5.761927 10.288472 6.767379 27 C 4.877306 7.243288 6.561752 10.530420 7.377866 28 C 6.126845 8.530647 7.910416 11.866059 8.755187 29 C 6.576017 8.989344 8.553955 12.910126 9.549260 30 C 5.870150 8.219092 7.962912 12.722886 9.093104 31 C 4.531458 6.861651 6.611904 11.479254 7.764561 32 H 6.785638 7.984548 7.082632 8.880108 7.163616 33 H 5.739872 7.647374 7.230528 11.274025 8.085464 34 H 2.440668 4.189999 3.175390 7.094625 3.780775 35 H 2.120350 4.267116 4.331991 9.797955 5.703126 36 H 3.489490 1.079293 2.205143 6.597050 2.932775 37 H 4.820233 2.742028 2.723897 4.581612 2.158308 38 H 6.858801 5.066147 4.644140 2.672955 3.401454 39 H 6.184491 5.870675 4.631904 2.673275 3.401499 40 H 3.784558 4.022163 2.686850 4.590154 2.148076 41 H 4.899755 7.145574 6.290592 9.775133 6.920369 42 H 7.639175 10.054612 9.629482 13.928092 10.619060 43 H 6.510924 8.775438 8.659521 13.611453 9.864676 44 H 3.387594 5.160721 5.010443 9.858792 6.122906 45 H 2.569580 3.956175 3.547207 8.105816 4.479151 46 H 2.769335 4.791465 4.198231 8.597473 5.102241 47 H 2.685126 4.464708 4.392199 9.448022 5.588167 48 H 3.436933 5.698736 5.407224 10.257840 6.537338 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397428 0.000000 25 C 2.410209 2.784521 2.405875 1.384469 0.000000 26 C 8.031874 9.070878 9.025878 7.925250 6.718598 27 C 8.702428 9.609353 9.366059 8.151988 7.069636 28 C 10.082531 10.990769 10.724976 9.489956 8.430659 29 C 10.839113 11.846304 11.706749 10.527113 9.387288 30 C 10.316631 11.422724 11.445218 10.360524 9.133021 31 C 8.963110 10.091974 10.173944 9.140505 7.882360 32 H 7.931871 8.370361 8.093366 7.335303 6.839591 33 H 9.088252 10.046367 10.106897 9.216583 8.168103 34 H 5.105189 5.995868 5.839335 4.726805 3.539128 35 H 6.797042 8.065449 8.393847 7.543030 6.170825 36 H 2.929230 4.246292 5.260324 5.271273 4.275225 37 H 1.083874 2.131764 3.383448 3.867963 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388190 2.140582 1.082823 41 H 8.263846 9.056527 8.681622 7.414641 6.433185 42 H 11.915828 12.912281 12.744345 11.544280 10.425908 43 H 11.040899 12.199073 12.305141 11.267126 10.007134 44 H 7.076838 8.229031 8.539940 7.771902 6.543414 45 H 5.409935 6.503098 6.797924 6.086166 4.904840 46 H 6.455345 7.445061 7.325413 6.172395 4.940728 47 H 6.782591 7.941487 8.097309 7.135761 5.821705 48 H 7.837369 8.942460 8.945011 7.838097 6.554947 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389074 0.000000 31 C 1.392725 2.374710 2.713574 2.389445 1.382163 32 H 5.626391 5.613569 6.430533 7.190411 7.201377 33 H 3.165476 3.688572 4.093233 4.082831 3.606019 34 H 3.200433 3.617306 4.999650 5.880576 5.636124 35 H 2.762656 4.037382 4.989134 5.046229 4.094196 36 H 7.309014 8.318943 9.601075 10.029759 9.215687 37 H 8.331590 9.142619 10.508485 11.151149 10.504511 38 H 10.046180 10.630406 12.013571 12.839072 12.369007 39 H 8.149203 8.191988 9.477427 10.607157 10.581949 40 H 5.904980 6.139374 7.478345 8.484669 8.322845 41 H 2.145759 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163432 1.083322 44 H 2.739880 3.987942 4.920314 4.975429 4.040137 45 H 3.461000 4.488557 5.708034 6.129174 5.423423 46 H 3.319625 3.649052 4.727842 5.433579 5.217391 47 H 4.007882 4.724287 5.633900 5.957095 5.405092 48 H 2.671973 3.194764 3.927392 4.236582 3.850409 31 32 33 34 35 31 C 0.000000 32 H 6.466940 0.000000 33 H 3.108952 4.161381 0.000000 34 H 4.434602 5.023398 4.981001 0.000000 35 H 2.827895 7.126645 4.780260 3.483908 0.000000 36 H 7.860918 8.795468 8.574563 5.230646 5.211473 37 H 9.129085 8.393057 9.261755 5.632992 6.806443 38 H 11.022834 9.123094 10.880941 7.018083 8.931545 39 H 9.437734 7.381755 9.493189 5.012812 8.081812 40 H 7.130750 6.478952 7.590431 2.756788 5.632936 41 H 3.363413 5.279334 4.251702 3.182734 4.521269 42 H 3.383811 7.968791 4.847178 6.933353 6.052408 43 H 2.132495 7.987172 4.103350 6.554123 4.562696 44 H 2.799985 5.158772 2.678008 3.644710 2.561328 45 H 4.098936 4.602318 3.784068 2.559259 3.028755 46 H 4.242222 7.414981 6.258915 2.653885 3.060113 47 H 4.428861 8.596085 6.840332 3.882073 2.514181 48 H 3.069523 7.887990 5.750321 3.754866 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708590 2.455980 0.000000 39 H 6.282687 4.951695 4.298186 0.000000 40 H 4.744370 4.292296 4.950949 2.470221 0.000000 41 H 8.221524 8.815309 10.099942 7.352010 5.456955 42 H 11.091026 12.233405 13.910238 11.583319 9.503033 43 H 9.723171 11.144963 13.113483 11.541384 9.239341 44 H 6.056395 7.087433 9.032893 8.286747 6.107706 45 H 4.864657 5.513196 7.318956 6.656008 4.598602 46 H 5.799012 6.885517 8.469027 6.399677 4.061985 47 H 5.351661 6.962984 8.869594 7.555475 5.164499 48 H 6.691890 8.110877 9.929679 8.105765 5.719973 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524225 0.000000 44 H 4.478707 5.974535 4.513838 0.000000 45 H 4.571387 7.186934 6.069478 1.770135 0.000000 46 H 3.490834 6.387301 6.050757 4.763295 4.411526 47 H 4.893551 6.870210 5.983293 4.909172 4.829090 48 H 3.557951 5.131648 4.544992 4.417838 4.744991 46 47 48 46 H 0.000000 47 H 1.773205 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299120 0.0724520 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 3121.4512432853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000052 -0.000047 0.000045 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1111 585. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 0.000000928 0.000000153 2 9 0.000000604 0.000000977 0.000000531 3 9 -0.000000294 0.000000405 -0.000000169 4 8 -0.000000169 -0.000000173 0.000000285 5 7 0.000000568 0.000000708 -0.000000219 6 7 0.000000733 0.000000128 0.000000702 7 7 0.000000740 0.000000110 0.000000650 8 7 -0.000000340 -0.000000170 0.000000193 9 7 -0.000000886 -0.000001851 -0.000001530 10 6 0.000001073 -0.000002073 0.000000228 11 6 0.000001492 -0.000000514 0.000000572 12 6 0.000000127 -0.000001140 0.000000407 13 6 0.000000249 0.000001576 -0.000000392 14 6 -0.000000582 -0.000000202 0.000000550 15 6 -0.000000013 0.000001119 0.000000116 16 6 -0.000000465 0.000000807 -0.000000196 17 6 -0.000000448 0.000000419 -0.000000135 18 6 0.000000287 -0.000000085 -0.000000708 19 6 0.000000543 -0.000002345 -0.000000050 20 6 -0.000000125 -0.000000565 0.000000196 21 6 -0.000000136 -0.000000702 -0.000000848 22 6 0.000000127 -0.000001141 -0.000000639 23 6 -0.000001031 -0.000000990 -0.000000917 24 6 -0.000000526 -0.000001150 -0.000000962 25 6 -0.000000394 -0.000000775 -0.000000499 26 6 -0.000000397 0.000000468 0.000000506 27 6 0.000000046 0.000000463 -0.000000258 28 6 -0.000000216 0.000000420 0.000000764 29 6 -0.000000174 0.000001087 0.000000142 30 6 0.000000374 0.000001118 0.000000250 31 6 -0.000000002 0.000000980 0.000001266 32 1 0.000001012 -0.000000934 0.000000084 33 1 0.000000786 0.000000172 0.000000597 34 1 -0.000000042 -0.000000251 -0.000000198 35 1 -0.000000217 0.000000919 0.000000286 36 1 0.000000082 0.000000247 0.000000070 37 1 0.000000042 -0.000000465 -0.000000153 38 1 0.000000007 -0.000001241 -0.000000467 39 1 -0.000000645 -0.000001419 -0.000000873 40 1 -0.000000660 -0.000000585 -0.000000594 41 1 -0.000000255 0.000000107 -0.000000266 42 1 -0.000000114 0.000001114 0.000000430 43 1 0.000000276 0.000001424 0.000000668 44 1 0.000000585 0.000000594 0.000000409 45 1 0.000000722 0.000000095 0.000000457 46 1 -0.000001006 0.000000485 -0.000000409 47 1 -0.000000944 0.000000891 -0.000000096 48 1 -0.000000655 0.000001006 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000818 RMS 0.000000184 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= 3.96D-11 DEPred=-1.09D-10 R=-3.64D-01 Trust test=-3.64D-01 RLast= 2.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00278 0.00302 0.00386 0.00640 Eigenvalues --- 0.00851 0.01007 0.01446 0.01522 0.01644 Eigenvalues --- 0.01818 0.01897 0.02041 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02214 0.02223 0.02231 Eigenvalues --- 0.02237 0.02241 0.02260 0.02263 0.02269 Eigenvalues --- 0.02285 0.02296 0.02303 0.02339 0.02377 Eigenvalues --- 0.02505 0.02516 0.02573 0.03223 0.04368 Eigenvalues --- 0.04667 0.04934 0.05180 0.05433 0.05529 Eigenvalues --- 0.05611 0.06007 0.06717 0.06745 0.07127 Eigenvalues --- 0.07287 0.08417 0.08560 0.09510 0.12775 Eigenvalues --- 0.15206 0.15732 0.15886 0.15986 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16033 0.16125 0.16268 0.17261 0.17357 Eigenvalues --- 0.18763 0.19395 0.21008 0.22031 0.22133 Eigenvalues --- 0.22580 0.23013 0.23233 0.23313 0.23691 Eigenvalues --- 0.24166 0.24514 0.24806 0.24910 0.24997 Eigenvalues --- 0.25032 0.25229 0.25722 0.25879 0.26463 Eigenvalues --- 0.27807 0.29187 0.29624 0.30200 0.30823 Eigenvalues --- 0.31857 0.33018 0.34016 0.34546 0.34679 Eigenvalues --- 0.34704 0.34929 0.34984 0.35122 0.35484 Eigenvalues --- 0.35535 0.35567 0.35592 0.35604 0.35700 Eigenvalues --- 0.35835 0.35938 0.36056 0.36267 0.36344 Eigenvalues --- 0.38619 0.40563 0.40750 0.42389 0.42765 Eigenvalues --- 0.43174 0.43619 0.45926 0.46111 0.47017 Eigenvalues --- 0.47068 0.47202 0.47278 0.47475 0.48064 Eigenvalues --- 0.48279 0.48628 0.49812 0.51862 0.52265 Eigenvalues --- 0.52674 0.53597 0.54045 0.55865 0.60085 Eigenvalues --- 0.64761 0.66992 1.31348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.13527460D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44327 0.55673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 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 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25992 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85718 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 -0.00000 -0.00000 -0.00000 1.91524 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 -0.00000 0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14201 A41 2.15749 -0.00000 -0.00001 0.00000 -0.00000 2.15749 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 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0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000244 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.116773D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926401 6.673640 2 9 0 -1.989251 10.819237 2.821702 3 9 0 2.367733 9.376054 -0.054752 4 8 0 1.084463 8.418388 4.470002 5 7 0 1.125851 11.197504 5.089249 6 7 0 2.143294 10.918480 5.935538 7 7 0 2.702148 12.623056 4.566776 8 7 0 -0.492354 7.381525 6.489987 9 7 0 3.769327 4.254726 11.990103 10 6 0 3.060318 11.796591 5.583571 11 6 0 1.480237 12.213057 4.284116 12 6 0 -0.101811 10.427947 5.115926 13 6 0 -0.055079 9.191353 4.179725 14 6 0 -1.351200 8.339275 4.373894 15 6 0 -1.368986 7.117950 3.443981 16 6 0 -1.478361 7.879576 5.803359 17 6 0 -2.193866 7.228640 8.034155 18 6 0 -0.874546 7.012721 7.765490 19 6 0 2.985403 4.722522 11.278617 20 6 0 0.121010 6.429808 8.682266 21 6 0 -0.114491 6.371314 10.060176 22 6 0 0.818196 5.810010 10.914150 23 6 0 2.013892 5.301857 10.397249 24 6 0 2.264433 5.361911 9.023775 25 6 0 1.322493 5.922392 8.177983 26 6 0 0.069845 9.649358 2.730013 27 6 0 1.179011 9.294905 1.966260 28 6 0 1.283476 9.734324 0.658421 29 6 0 0.320691 10.524816 0.057917 30 6 0 -0.791106 10.885673 0.808394 31 6 0 -0.892895 10.445738 2.114713 32 1 0 4.018871 11.847965 6.080791 33 1 0 0.825182 12.618357 3.526591 34 1 0 0.912721 7.973409 5.322989 35 1 0 -2.207696 8.974803 4.140701 36 1 0 -2.744135 7.002834 8.934760 37 1 0 -1.027596 6.782054 10.475285 38 1 0 0.628843 5.770771 11.980396 39 1 0 3.191721 4.967751 8.624622 40 1 0 1.511270 5.963588 7.112538 41 1 0 1.954018 8.677453 2.398982 42 1 0 0.441062 10.847329 -0.969029 43 1 0 -1.579568 11.502637 0.394545 44 1 0 -0.929738 11.081048 4.841417 45 1 0 -0.239982 10.104677 6.146913 46 1 0 -0.486866 6.499192 3.616880 47 1 0 -2.259976 6.514127 3.627453 48 1 0 -1.377285 7.427906 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917694 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647831 4.234229 4.799720 0.000000 5 N 5.482032 3.871526 5.596490 2.847572 0.000000 6 N 5.977107 5.175302 6.189752 3.085349 1.352498 7 N 7.665666 5.320551 5.658037 4.506163 2.188581 8 N 2.551364 5.245464 7.415650 2.764376 4.375198 9 N 9.342028 12.661501 13.163244 9.005359 10.139621 10 C 7.254576 5.837918 6.174898 4.068943 2.084567 11 C 6.630372 4.014814 5.259469 3.819778 1.343568 12 C 4.117904 2.996498 5.825894 2.421320 1.449167 13 C 4.045202 2.869714 4.882103 1.407229 2.499294 14 C 2.847110 2.994432 5.875227 2.438842 3.849284 15 C 3.697767 3.804141 5.594930 2.960282 5.057062 16 C 1.734573 4.218163 7.165846 2.938746 4.277911 17 C 1.718390 6.332766 9.531526 4.986595 5.953560 18 C 2.540040 6.338231 8.789421 4.083364 5.355023 19 C 8.187417 11.551473 12.267116 7.976856 9.148312 20 C 3.984813 7.620138 9.490185 4.756664 6.053957 21 C 4.699687 8.700244 10.839819 6.072729 7.038513 22 C 6.072294 9.922794 11.637635 6.957124 7.940354 23 C 6.758201 10.190954 11.223574 6.760832 7.982614 24 C 6.291557 9.292037 9.926917 5.609922 7.129587 25 C 4.977352 7.977249 8.988784 4.476134 6.116025 26 C 5.273578 2.370001 3.620760 2.360571 3.012955 27 C 6.427569 3.618460 2.346089 2.654421 3.657290 28 C 7.590278 4.070327 1.346324 4.037258 4.668830 29 C 7.835908 3.614004 2.350049 4.948422 5.139561 30 C 6.923964 2.343795 3.605862 4.797149 4.700817 31 C 5.610604 1.356957 4.059864 3.683406 3.672649 32 H 8.042852 6.912125 6.817734 4.792430 3.126631 33 H 6.810520 3.413903 5.071293 4.312423 2.133337 34 H 4.118836 4.772486 5.744961 0.977286 3.239575 35 H 2.847529 2.278028 6.220722 3.355049 4.117363 36 H 2.453644 7.245982 10.610123 6.049464 6.881861 37 H 4.423395 8.706375 11.363925 6.572808 7.289919 38 H 6.768921 10.780682 12.683319 7.976432 8.785463 39 H 7.115222 9.734282 9.769525 5.797266 7.454965 40 H 4.919303 7.364934 7.984266 3.631970 5.624600 41 H 6.569808 4.507250 2.584573 2.261054 3.778101 42 H 8.867511 4.502982 2.590871 5.991392 6.106905 43 H 7.360186 2.554597 4.506153 5.763593 5.427029 44 H 4.183843 2.295727 6.144330 3.359273 2.073748 45 H 3.538292 3.824600 6.766959 2.722087 2.044120 46 H 4.193669 4.642441 5.468633 2.623015 5.181010 47 H 3.433577 4.388223 6.570004 3.939717 5.961098 48 H 4.592867 3.472086 4.882123 3.366833 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445684 6.432514 0.000000 9 N 9.149172 11.237152 7.628241 0.000000 10 C 1.317533 1.358382 5.738979 9.920991 0.000000 11 C 2.200630 1.319493 5.665747 11.311817 2.087747 12 C 2.439854 3.603089 3.364708 10.017419 3.477203 13 C 3.301317 4.419128 2.967154 9.999918 4.296946 14 C 4.615465 5.900645 2.476440 10.045396 5.733920 15 C 5.743518 6.938371 3.180583 10.374802 6.788686 16 C 4.729566 6.442546 1.300663 8.885582 5.999243 17 C 6.068779 8.068048 2.302818 7.749410 7.380921 18 C 5.264128 7.382437 1.381664 6.857073 6.567293 19 C 8.224812 10.370510 6.488148 1.157403 9.081939 20 C 5.637581 7.871203 2.467400 5.383585 6.858848 21 C 6.541173 8.786078 3.729551 4.825827 7.717061 22 C 7.255269 9.500317 4.874466 3.505104 8.323541 23 C 7.174264 9.384458 5.086549 2.591374 8.151568 24 C 6.358250 8.531158 4.254268 3.505662 7.339860 25 C 5.537434 7.735836 2.876121 4.827045 6.652610 26 C 4.023090 4.375568 4.426798 11.337437 4.657932 27 C 4.395567 4.489903 5.188313 11.514798 4.783586 28 C 5.476265 5.062869 6.534249 12.830139 5.627363 29 C 6.166302 5.513961 7.205057 13.913453 6.297287 30 C 5.907571 5.417265 6.681977 13.776706 6.202061 31 C 4.903125 4.865969 5.356572 12.553416 5.430071 32 H 2.098292 2.150992 6.361421 9.624942 1.081060 33 H 3.229555 2.145928 6.159710 12.257624 3.146792 34 H 3.250072 5.039159 1.920012 8.151025 4.392812 35 H 5.092194 6.131709 3.316637 10.936958 6.147872 36 H 6.943672 8.962598 3.345271 7.701455 8.240282 37 H 6.911864 9.107072 4.065520 5.629612 8.110825 38 H 8.082869 10.306025 5.830626 3.487281 9.118220 39 H 6.613739 8.678104 4.894423 3.488337 7.476517 40 H 5.131835 7.228251 2.532316 5.640006 6.225850 41 H 4.191092 4.563640 4.939685 10.716597 4.592878 42 H 7.111659 6.237857 8.277680 14.915725 7.120265 43 H 6.701011 6.082429 7.437743 14.683319 6.967134 44 H 3.266046 3.955226 4.073765 10.944569 4.121085 45 H 2.527244 4.182726 2.756257 9.189089 3.751254 46 H 5.641279 6.969492 3.005543 9.657312 6.671793 47 H 6.641865 7.926160 3.474330 10.554208 7.748313 48 H 6.090538 6.952418 4.187100 11.338882 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390986 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897797 3.918828 2.562552 1.535152 0.000000 16 C 5.462642 2.976853 2.526396 1.506938 2.481673 17 C 7.239215 4.809192 4.825276 3.916772 4.665016 18 C 6.686439 4.391023 4.275006 3.672856 4.350975 19 C 10.358411 8.947711 8.922402 8.919766 9.277947 20 C 7.391697 5.362233 5.284885 4.937159 5.489377 21 C 8.368511 6.395470 6.521951 6.142973 6.775342 22 C 9.240923 7.469348 7.586077 7.340191 7.892902 23 C 9.242287 7.658027 7.620133 7.538604 7.942921 24 C 8.367648 6.821665 6.596179 6.599916 6.886183 25 C 7.399970 5.630708 5.345080 5.240330 5.575320 26 C 3.313154 2.515600 1.525463 2.537327 2.998001 27 C 3.738824 3.583948 2.536361 3.621036 3.662660 28 C 4.396418 4.719055 3.806065 4.763657 4.651915 29 C 4.696324 5.076548 4.348405 5.118541 5.091873 30 C 4.359081 4.386282 3.844260 4.417085 4.634221 31 C 3.668988 3.103773 2.557282 3.122680 3.614940 32 H 3.131453 4.464016 5.221945 6.637926 7.639032 33 H 1.080374 2.860629 3.598027 4.874946 5.922472 34 H 4.401812 2.664003 1.930564 2.481931 3.077120 35 H 4.909959 2.738146 2.163834 1.091724 2.153313 36 H 8.162122 5.770335 5.884811 4.952559 5.661532 37 H 8.609041 6.547698 6.810623 6.305286 7.047596 38 H 10.072767 8.327310 8.545092 8.269017 8.869983 39 H 8.617634 7.278189 6.938129 7.076298 7.229277 40 H 6.859796 5.149660 4.633930 4.619286 4.804867 41 H 4.034686 3.830463 2.733424 3.865114 3.816599 42 H 5.526357 6.123501 5.431213 6.168416 6.054684 43 H 4.999587 5.062624 4.689743 5.088637 5.344987 44 H 2.720296 1.089660 2.184905 2.813098 4.225152 45 H 3.297640 1.089280 2.176736 2.737708 4.183424 46 H 6.079716 4.222620 2.784055 2.169343 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884008 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027138 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792211 24 C 5.542402 4.933604 3.763196 2.452127 2.418945 25 C 4.161033 3.753898 2.487157 3.717376 1.398332 26 C 3.869693 6.254453 5.761923 10.288480 6.767380 27 C 4.877306 7.243280 6.561748 10.530420 7.377864 28 C 6.126844 8.530640 7.910412 11.866056 8.755184 29 C 6.576016 8.989335 8.553952 12.910129 9.549259 30 C 5.870147 8.219079 7.962909 12.722894 9.093105 31 C 4.531453 6.861635 6.611900 11.479265 7.764563 32 H 6.785620 7.984478 7.082607 8.880168 7.163617 33 H 5.739863 7.647342 7.230526 11.274071 8.085479 34 H 2.440662 4.189986 3.175383 7.094630 3.780774 35 H 2.120350 4.267114 4.331992 9.797960 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742032 2.723898 4.581613 2.158308 38 H 6.858801 5.066151 4.644141 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022160 2.686847 4.590155 2.148075 41 H 4.899756 7.145570 6.290589 9.775129 6.920367 42 H 7.639174 10.054604 9.629479 13.928093 10.619059 43 H 6.510920 8.775424 8.659517 13.611464 9.864678 44 H 3.387587 5.160682 5.010443 9.858840 6.122926 45 H 2.569570 3.956126 3.547204 8.105868 4.479173 46 H 2.769334 4.791478 4.198211 8.597409 5.102202 47 H 2.685133 4.464742 4.392194 9.447971 5.588143 48 H 3.436933 5.698751 5.407213 10.257790 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031863 9.070872 9.025884 7.925267 6.718614 27 C 8.702414 9.609340 9.366058 8.152000 7.069649 28 C 10.082517 10.990756 10.724973 9.489965 8.430669 29 C 10.839102 11.846295 11.706751 10.527124 9.387299 30 C 10.316623 11.422720 11.445224 10.360539 9.133034 31 C 8.963103 10.091972 10.173953 9.140522 7.882376 32 H 7.931827 8.370339 8.093409 7.335400 6.839670 33 H 9.088248 10.046376 10.106935 9.216642 8.168153 34 H 5.105175 5.995858 5.839339 4.726824 3.539149 35 H 6.797047 8.065455 8.393851 7.543033 6.170827 36 H 2.929233 4.246295 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263830 9.056511 8.681618 7.414651 6.433198 42 H 11.915817 12.912271 12.744344 11.544289 10.425917 43 H 11.040894 12.199073 12.305150 11.267141 10.007148 44 H 7.076840 8.229046 8.539981 7.771961 6.543466 45 H 5.409932 6.503111 6.797969 6.086235 4.904904 46 H 6.455314 7.445020 7.325354 6.172323 4.940663 47 H 6.782582 7.941466 8.097264 7.135697 5.821646 48 H 7.837351 8.942432 8.944966 7.838041 6.554897 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626401 5.613581 6.430549 7.190429 7.201393 33 H 3.165442 3.688518 4.093174 4.082784 3.605992 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037381 4.989131 5.046227 4.094194 36 H 7.308998 8.318934 9.601067 10.029748 9.215671 37 H 8.331569 9.142595 10.508462 11.151130 10.504495 38 H 10.046168 10.630387 12.013551 12.839057 12.368998 39 H 8.149230 8.192011 9.477446 10.607177 10.581972 40 H 5.905009 6.139402 7.478367 8.484690 8.322866 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920309 4.975423 4.040132 45 H 3.460999 4.488557 5.708033 6.129172 5.423420 46 H 3.319639 3.649068 4.727861 5.433600 5.217410 47 H 4.007884 4.724290 5.633904 5.957101 5.405099 48 H 2.671975 3.194762 3.927394 4.236592 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466951 0.000000 33 H 3.108932 4.161381 0.000000 34 H 4.434602 5.023407 4.980989 0.000000 35 H 2.827893 7.126650 4.780268 3.483906 0.000000 36 H 7.860898 8.795378 8.574521 5.230631 5.211471 37 H 9.129068 8.392965 9.261726 5.632967 6.806449 38 H 11.022826 9.123042 10.880937 7.018067 8.931551 39 H 9.437761 7.381909 9.493271 5.012843 8.081814 40 H 7.130774 6.479078 7.590500 2.756833 5.632934 41 H 3.363414 5.279345 4.251646 3.182733 4.521268 42 H 3.383811 7.968811 4.847131 6.933352 6.052405 43 H 2.132495 7.987188 4.103336 6.554122 4.562694 44 H 2.799980 5.158773 2.678028 3.644721 2.561337 45 H 4.098934 4.602310 3.784079 2.559274 3.028763 46 H 4.242238 7.414978 6.258897 2.653859 3.060114 47 H 4.428867 8.596081 6.840322 3.882055 2.514177 48 H 3.069535 7.887988 5.750302 3.754841 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708594 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815284 10.099919 7.352032 5.456986 42 H 11.091017 12.233386 13.910223 11.583337 9.503052 43 H 9.723154 11.144950 13.113478 11.541408 9.239361 44 H 6.056345 7.087411 9.032897 8.286824 6.107774 45 H 4.864597 5.513163 7.318956 6.656097 4.598689 46 H 5.799032 6.885501 8.468991 6.399593 4.061903 47 H 5.351706 6.962999 8.869583 7.555393 5.164418 48 H 6.691913 8.110873 9.929657 8.105697 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974529 4.513833 0.000000 45 H 4.571389 7.186931 6.069475 1.770137 0.000000 46 H 3.490846 6.387323 6.050776 4.763300 4.411524 47 H 4.893553 6.870217 5.983300 4.909176 4.829090 48 H 3.557942 5.131659 4.545010 4.417843 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520127654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000038 0.000025 -0.000022 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2102 284. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000134 0.000000666 0.000000191 2 9 0.000000336 0.000001089 0.000000666 3 9 -0.000000445 0.000000442 -0.000000021 4 8 -0.000000215 0.000000033 -0.000000060 5 7 0.000000753 -0.000000244 0.000000366 6 7 0.000000704 -0.000000539 0.000000160 7 7 0.000000971 -0.000000545 0.000000481 8 7 -0.000000100 -0.000000030 -0.000000004 9 7 -0.000000550 -0.000002051 -0.000001195 10 6 0.000000896 -0.000000797 0.000000371 11 6 0.000001067 0.000000045 0.000000505 12 6 0.000000400 0.000000126 0.000000431 13 6 0.000000192 0.000000360 0.000000087 14 6 -0.000000202 0.000000587 0.000000231 15 6 -0.000000522 0.000000854 -0.000000042 16 6 -0.000000497 0.000000606 -0.000000038 17 6 -0.000000124 0.000000273 0.000000067 18 6 -0.000000122 -0.000000085 -0.000000213 19 6 -0.000000191 -0.000001909 -0.000000738 20 6 -0.000000209 -0.000000514 -0.000000277 21 6 -0.000000095 -0.000000698 -0.000000385 22 6 -0.000000224 -0.000001050 -0.000000514 23 6 -0.000000464 -0.000001275 -0.000000848 24 6 -0.000000468 -0.000001170 -0.000000841 25 6 -0.000000458 -0.000000731 -0.000000565 26 6 -0.000000031 0.000000542 0.000000241 27 6 -0.000000212 0.000000407 0.000000046 28 6 -0.000000035 0.000000520 0.000000064 29 6 -0.000000066 0.000000964 0.000000359 30 6 0.000000135 0.000001147 0.000000533 31 6 0.000000206 0.000000924 0.000000528 32 1 0.000000979 -0.000001123 0.000000163 33 1 0.000000885 0.000000173 0.000000641 34 1 -0.000000156 -0.000000156 -0.000000165 35 1 -0.000000031 0.000000914 0.000000329 36 1 -0.000000030 0.000000239 0.000000051 37 1 0.000000067 -0.000000520 -0.000000164 38 1 -0.000000037 -0.000001255 -0.000000500 39 1 -0.000000623 -0.000001349 -0.000000917 40 1 -0.000000546 -0.000000609 -0.000000575 41 1 -0.000000287 0.000000083 -0.000000155 42 1 -0.000000052 0.000001105 0.000000391 43 1 0.000000288 0.000001431 0.000000722 44 1 0.000000627 0.000000475 0.000000592 45 1 0.000000554 0.000000045 0.000000360 46 1 -0.000000790 0.000000542 -0.000000284 47 1 -0.000000772 0.000001034 -0.000000078 48 1 -0.000000639 0.000001026 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 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 0.000000235 RMS 0.000000035 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= -5.91D-11 DEPred=-1.12D-10 R= 5.29D-01 Trust test= 5.29D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00235 0.00302 0.00395 0.00654 Eigenvalues --- 0.00855 0.01004 0.01445 0.01515 0.01646 Eigenvalues --- 0.01818 0.01900 0.02029 0.02120 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02230 Eigenvalues --- 0.02237 0.02242 0.02260 0.02262 0.02268 Eigenvalues --- 0.02285 0.02296 0.02302 0.02339 0.02380 Eigenvalues --- 0.02506 0.02516 0.02572 0.03219 0.04384 Eigenvalues --- 0.04665 0.04939 0.05182 0.05439 0.05525 Eigenvalues --- 0.05609 0.06005 0.06738 0.06799 0.07131 Eigenvalues --- 0.07406 0.08430 0.08551 0.09527 0.12725 Eigenvalues --- 0.15181 0.15774 0.15886 0.15986 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16019 Eigenvalues --- 0.16025 0.16092 0.16270 0.17262 0.17360 Eigenvalues --- 0.18723 0.19408 0.21124 0.22033 0.22240 Eigenvalues --- 0.22642 0.23014 0.23292 0.23326 0.23704 Eigenvalues --- 0.24162 0.24527 0.24821 0.24937 0.24997 Eigenvalues --- 0.25071 0.25195 0.25689 0.25869 0.26505 Eigenvalues --- 0.27748 0.29210 0.29646 0.30219 0.30734 Eigenvalues --- 0.31882 0.33024 0.33988 0.34549 0.34679 Eigenvalues --- 0.34707 0.34941 0.34947 0.35111 0.35484 Eigenvalues --- 0.35534 0.35569 0.35592 0.35604 0.35694 Eigenvalues --- 0.35819 0.35935 0.36046 0.36267 0.36316 Eigenvalues --- 0.38662 0.40698 0.40759 0.42386 0.42780 Eigenvalues --- 0.43255 0.43631 0.45990 0.46111 0.46968 Eigenvalues --- 0.47057 0.47237 0.47282 0.47507 0.47917 Eigenvalues --- 0.48290 0.48635 0.49849 0.51764 0.52232 Eigenvalues --- 0.52672 0.53343 0.54006 0.55911 0.60108 Eigenvalues --- 0.64742 0.66963 1.31232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.64371220D-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= 2.24131111D-03 Quartic linear search produced a step of 0.02529. Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 -0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 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 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 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 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 -0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 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0.00000 1.00840 D46 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D47 -1.07947 0.00000 0.00000 0.00000 0.00000 -1.07947 D48 -0.01004 0.00000 -0.00000 0.00000 0.00000 -0.01004 D49 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 D51 -1.05848 -0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10668 0.00000 -0.00000 0.00000 0.00000 -2.10668 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00364 -0.00000 0.00000 0.00000 0.00000 1.00365 D55 3.09770 0.00000 0.00000 0.00000 0.00000 3.09770 D56 -1.09495 -0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14036 0.00000 0.00000 0.00000 0.00000 -1.14036 D58 0.95369 0.00000 0.00000 0.00000 0.00000 0.95369 D59 3.04423 0.00000 0.00000 0.00000 0.00000 3.04423 D60 3.08027 0.00000 0.00000 0.00000 0.00000 3.08027 D61 -1.10887 0.00000 0.00000 0.00000 0.00000 -1.10886 D62 0.98167 -0.00000 0.00000 0.00000 0.00000 0.98167 D63 2.38675 0.00000 -0.00000 0.00000 0.00000 2.38675 D64 -0.78620 0.00000 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D101 -3.12674 -0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 -0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 -0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.550158D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926400 6.673640 2 9 0 -1.989251 10.819239 2.821703 3 9 0 2.367730 9.376052 -0.054754 4 8 0 1.084463 8.418388 4.470002 5 7 0 1.125852 11.197502 5.089250 6 7 0 2.143292 10.918480 5.935543 7 7 0 2.702152 12.623052 4.566780 8 7 0 -0.492354 7.381525 6.489987 9 7 0 3.769329 4.254729 11.990102 10 6 0 3.060318 11.796589 5.583578 11 6 0 1.480242 12.213053 4.284115 12 6 0 -0.101811 10.427947 5.115925 13 6 0 -0.055080 9.191353 4.179725 14 6 0 -1.351201 8.339275 4.373894 15 6 0 -1.368985 7.117950 3.443981 16 6 0 -1.478362 7.879576 5.803358 17 6 0 -2.193867 7.228639 8.034154 18 6 0 -0.874547 7.012721 7.765490 19 6 0 2.985404 4.722525 11.278617 20 6 0 0.121010 6.429809 8.682265 21 6 0 -0.114491 6.371314 10.060175 22 6 0 0.818196 5.810010 10.914149 23 6 0 2.013893 5.301859 10.397248 24 6 0 2.264434 5.361914 9.023775 25 6 0 1.322494 5.922394 8.177983 26 6 0 0.069844 9.649358 2.730013 27 6 0 1.179009 9.294904 1.966258 28 6 0 1.283474 9.734324 0.658420 29 6 0 0.320689 10.524816 0.057917 30 6 0 -0.791107 10.885674 0.808394 31 6 0 -0.892895 10.445739 2.114713 32 1 0 4.018869 11.847963 6.080802 33 1 0 0.825191 12.618351 3.526586 34 1 0 0.912720 7.973408 5.322989 35 1 0 -2.207697 8.974803 4.140699 36 1 0 -2.744135 7.002834 8.934759 37 1 0 -1.027597 6.782053 10.475285 38 1 0 0.628843 5.770771 11.980395 39 1 0 3.191723 4.967755 8.624621 40 1 0 1.511271 5.963591 7.112538 41 1 0 1.954016 8.677451 2.398981 42 1 0 0.441059 10.847329 -0.969029 43 1 0 -1.579569 11.502638 0.394545 44 1 0 -0.929738 11.081049 4.841416 45 1 0 -0.239984 10.104678 6.146913 46 1 0 -0.486866 6.499192 3.616881 47 1 0 -2.259976 6.514127 3.627452 48 1 0 -1.377283 7.427905 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917694 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647831 4.234228 4.799720 0.000000 5 N 5.482032 3.871527 5.596492 2.847570 0.000000 6 N 5.977105 5.175303 6.189759 3.085350 1.352498 7 N 7.665667 5.320554 5.658040 4.506160 2.188581 8 N 2.551363 5.245463 7.415649 2.764376 4.375196 9 N 9.342028 12.661500 13.163244 9.005358 10.139617 10 C 7.254575 5.837920 6.174907 4.068943 2.084567 11 C 6.630374 4.014816 5.259467 3.819774 1.343568 12 C 4.117905 2.996497 5.825894 2.421320 1.449167 13 C 4.045202 2.869713 4.882103 1.407229 2.499294 14 C 2.847110 2.994432 5.875226 2.438842 3.849284 15 C 3.697767 3.804142 5.594928 2.960282 5.057062 16 C 1.734572 4.218162 7.165846 2.938746 4.277911 17 C 1.718390 6.332765 9.531526 4.986595 5.953560 18 C 2.540040 6.338231 8.789420 4.083363 5.355021 19 C 8.187417 11.551472 12.267116 7.976855 9.148308 20 C 3.984813 7.620137 9.490185 4.756664 6.053955 21 C 4.699687 8.700243 10.839819 6.072729 7.038512 22 C 6.072294 9.922793 11.637635 6.957123 7.940351 23 C 6.758201 10.190953 11.223573 6.760831 7.982611 24 C 6.291557 9.292035 9.926916 5.609921 7.129582 25 C 4.977352 7.977247 8.988783 4.476133 6.116021 26 C 5.273578 2.370001 3.620760 2.360572 3.012956 27 C 6.427569 3.618460 2.346089 2.654421 3.657292 28 C 7.590277 4.070328 1.346324 4.037258 4.668832 29 C 7.835907 3.614004 2.350049 4.948423 5.139563 30 C 6.923963 2.343795 3.605862 4.797149 4.700819 31 C 5.610604 1.356957 4.059864 3.683406 3.672650 32 H 8.042849 6.912127 6.817745 4.792431 3.126631 33 H 6.810523 3.413905 5.071285 4.312417 2.133337 34 H 4.118835 4.772485 5.744961 0.977286 3.239574 35 H 2.847530 2.278028 6.220721 3.355049 4.117365 36 H 2.453644 7.245982 10.610122 6.049464 6.881860 37 H 4.423395 8.706375 11.363925 6.572808 7.289919 38 H 6.768921 10.780681 12.683320 7.976432 8.785461 39 H 7.115222 9.734280 9.769524 5.797264 7.454959 40 H 4.919302 7.364933 7.984265 3.631968 5.624595 41 H 6.569807 4.507250 2.584573 2.261054 3.778103 42 H 8.867510 4.502982 2.590871 5.991392 6.106906 43 H 7.360186 2.554598 4.506152 5.763593 5.427030 44 H 4.183846 2.295725 6.144330 3.359273 2.073749 45 H 3.538292 3.824599 6.766960 2.722087 2.044120 46 H 4.193668 4.642443 5.468633 2.623015 5.181009 47 H 3.433577 4.388224 6.570001 3.939717 5.961098 48 H 4.592868 3.472089 4.882120 3.366831 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445682 6.432511 0.000000 9 N 9.149166 11.237144 7.628242 0.000000 10 C 1.317533 1.358382 5.738976 9.920982 0.000000 11 C 2.200630 1.319493 5.665745 11.311811 2.087747 12 C 2.439853 3.603090 3.364707 10.017418 3.477203 13 C 3.301318 4.419128 2.967153 9.999918 4.296948 14 C 4.615465 5.900645 2.476439 10.045396 5.733921 15 C 5.743518 6.938371 3.180583 10.374801 6.788687 16 C 4.729565 6.442545 1.300663 8.885583 5.999242 17 C 6.068775 8.068046 2.302818 7.749411 7.380917 18 C 5.264124 7.382434 1.381664 6.857073 6.567289 19 C 8.224807 10.370502 6.488148 1.157403 9.081931 20 C 5.637576 7.871199 2.467401 5.383585 6.858842 21 C 6.541168 8.786074 3.729551 4.825828 7.717055 22 C 7.255264 9.500312 4.874466 3.505105 8.323534 23 C 7.174258 9.384451 5.086549 2.591375 8.151561 24 C 6.358244 8.531150 4.254268 3.505662 7.339852 25 C 5.537428 7.735829 2.876120 4.827045 6.652603 26 C 4.023093 4.375570 4.426797 11.337436 4.657936 27 C 4.395573 4.489905 5.188313 11.514797 4.783592 28 C 5.476271 5.062872 6.534248 12.830139 5.627371 29 C 6.166308 5.513965 7.205057 13.913452 6.297294 30 C 5.907574 5.417269 6.681977 13.776705 6.202066 31 C 4.903127 4.865972 5.356571 12.553415 5.430075 32 H 2.098292 2.150992 6.361418 9.624931 1.081060 33 H 3.229555 2.145928 6.159709 12.257619 3.146792 34 H 3.250073 5.039157 1.920012 8.151024 4.392811 35 H 5.092195 6.131711 3.316637 10.936958 6.147874 36 H 6.943668 8.962597 3.345271 7.701456 8.240278 37 H 6.911860 9.107070 4.065520 5.629613 8.110820 38 H 8.082864 10.306020 5.830626 3.487281 9.118213 39 H 6.613733 8.678094 4.894423 3.488337 7.476508 40 H 5.131830 7.228243 2.532316 5.640006 6.225843 41 H 4.191099 4.563642 4.939684 10.716596 4.592884 42 H 7.111665 6.237861 8.277679 14.915724 7.120272 43 H 6.701014 6.082434 7.437742 14.683318 6.967138 44 H 3.266045 3.955227 4.073765 10.944569 4.121085 45 H 2.527242 4.182725 2.756257 9.189088 3.751253 46 H 5.641279 6.969491 3.005542 9.657311 6.671794 47 H 6.641865 7.926160 3.474331 10.554209 7.748313 48 H 6.090539 6.952417 4.187099 11.338881 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897796 3.918828 2.562551 1.535152 0.000000 16 C 5.462642 2.976853 2.526396 1.506938 2.481673 17 C 7.239216 4.809192 4.825276 3.916772 4.665016 18 C 6.686437 4.391023 4.275006 3.672856 4.350975 19 C 10.358406 8.947710 8.922401 8.919766 9.277947 20 C 7.391694 5.362233 5.284885 4.937158 5.489376 21 C 8.368509 6.395470 6.521951 6.142973 6.775341 22 C 9.240920 7.469348 7.586077 7.340191 7.892901 23 C 9.242282 7.658026 7.620132 7.538604 7.942920 24 C 8.367642 6.821664 6.596178 6.599916 6.886182 25 C 7.399965 5.630706 5.345079 5.240329 5.575320 26 C 3.313154 2.515600 1.525463 2.537327 2.998001 27 C 3.738823 3.583949 2.536361 3.621035 3.662658 28 C 4.396417 4.719055 3.806065 4.763656 4.651914 29 C 4.696324 5.076548 4.348405 5.118541 5.091873 30 C 4.359082 4.386282 3.844260 4.417085 4.634222 31 C 3.668989 3.103772 2.557282 3.122679 3.614940 32 H 3.131453 4.464016 5.221946 6.637927 7.639033 33 H 1.080374 2.860629 3.598025 4.874946 5.922470 34 H 4.401809 2.664003 1.930564 2.481930 3.077119 35 H 4.909962 2.738147 2.163834 1.091724 2.153313 36 H 8.162122 5.770336 5.884811 4.952559 5.661532 37 H 8.609041 6.547699 6.810624 6.305286 7.047596 38 H 10.072765 8.327310 8.545092 8.269018 8.869982 39 H 8.617627 7.278187 6.938127 7.076297 7.229276 40 H 6.859789 5.149658 4.633929 4.619285 4.804866 41 H 4.034684 3.830463 2.733424 3.865113 3.816596 42 H 5.526357 6.123500 5.431213 6.168416 6.054683 43 H 4.999588 5.062623 4.689743 5.088637 5.344988 44 H 2.720297 1.089660 2.184906 2.813100 4.225153 45 H 3.297641 1.089280 2.176736 2.737708 4.183424 46 H 6.079714 4.222620 2.784056 2.169343 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884006 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027138 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451990 2.418992 23 C 6.320150 5.196338 4.265710 1.433972 2.792211 24 C 5.542402 4.933605 3.763196 2.452128 2.418945 25 C 4.161033 3.753899 2.487157 3.717377 1.398332 26 C 3.869693 6.254453 5.761923 10.288479 6.767379 27 C 4.877305 7.243280 6.561748 10.530419 7.377864 28 C 6.126844 8.530640 7.910412 11.866056 8.755183 29 C 6.576015 8.989335 8.553951 12.910128 9.549259 30 C 5.870146 8.219079 7.962908 12.722894 9.093104 31 C 4.531452 6.861635 6.611900 11.479264 7.764563 32 H 6.785618 7.984474 7.082602 8.880158 7.163610 33 H 5.739864 7.647344 7.230525 11.274066 8.085478 34 H 2.440663 4.189986 3.175383 7.094630 3.780773 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820233 2.742032 2.723898 4.581613 2.158308 38 H 6.858802 5.066151 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022160 2.686847 4.590156 2.148075 41 H 4.899756 7.145570 6.290589 9.775129 6.920366 42 H 7.639173 10.054604 9.629478 13.928092 10.619058 43 H 6.510920 8.775423 8.659517 13.611463 9.864678 44 H 3.387588 5.160684 5.010444 9.858840 6.122926 45 H 2.569570 3.956126 3.547204 8.105867 4.479173 46 H 2.769333 4.791477 4.198210 8.597407 5.102201 47 H 2.685133 4.464743 4.392194 9.447972 5.588143 48 H 3.436933 5.698751 5.407212 10.257789 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031863 9.070871 9.025883 7.925265 6.718613 27 C 8.702414 9.609340 9.366057 8.151999 7.069648 28 C 10.082517 10.990756 10.724972 9.489964 8.430668 29 C 10.839102 11.846294 11.706750 10.527123 9.387298 30 C 10.316623 11.422719 11.445224 10.360538 9.133033 31 C 8.963103 10.091971 10.173952 9.140521 7.882375 32 H 7.931820 8.370330 8.093400 7.335391 6.839662 33 H 9.088248 10.046374 10.106931 9.216636 8.168148 34 H 5.105174 5.995857 5.839338 4.726822 3.539148 35 H 6.797047 8.065455 8.393851 7.543033 6.170827 36 H 2.929233 4.246295 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263830 9.056511 8.681618 7.414650 6.433197 42 H 11.915817 12.912271 12.744344 11.544288 10.425916 43 H 11.040894 12.199072 12.305149 11.267140 10.007147 44 H 7.076841 8.229047 8.539980 7.771960 6.543466 45 H 5.409933 6.503111 6.797968 6.086234 4.904903 46 H 6.455313 7.445018 7.325352 6.172322 4.940661 47 H 6.782583 7.941466 8.097264 7.135698 5.821647 48 H 7.837350 8.942431 8.944965 7.838039 6.554896 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626406 5.613589 6.430558 7.190438 7.201399 33 H 3.165438 3.688511 4.093167 4.082779 3.605989 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037380 4.989130 5.046225 4.094193 36 H 7.308998 8.318933 9.601066 10.029748 9.215671 37 H 8.331569 9.142596 10.508463 11.151130 10.504495 38 H 10.046168 10.630387 12.013551 12.839057 12.368998 39 H 8.149229 8.192010 9.477444 10.607176 10.581971 40 H 5.905007 6.139400 7.478366 8.484688 8.322865 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987939 4.920308 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129172 5.423419 46 H 3.319640 3.649068 4.727861 5.433601 5.217412 47 H 4.007884 4.724288 5.633902 5.957100 5.405099 48 H 2.671973 3.194759 3.927392 4.236591 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466955 0.000000 33 H 3.108931 4.161381 0.000000 34 H 4.434602 5.023406 4.980985 0.000000 35 H 2.827892 7.126652 4.780271 3.483906 0.000000 36 H 7.860898 8.795373 8.574524 5.230631 5.211472 37 H 9.129068 8.392958 9.261728 5.632967 6.806450 38 H 11.022826 9.123034 10.880937 7.018067 8.931551 39 H 9.437759 7.381900 9.493263 5.012841 8.081814 40 H 7.130772 6.479071 7.590493 2.756831 5.632934 41 H 3.363414 5.279353 4.251639 3.182734 4.521267 42 H 3.383811 7.968821 4.847127 6.933352 6.052404 43 H 2.132495 7.987194 4.103336 6.554122 4.562693 44 H 2.799979 5.158773 2.678031 3.644721 2.561339 45 H 4.098933 4.602308 3.784080 2.559275 3.028763 46 H 4.242240 7.414979 6.258894 2.653858 3.060114 47 H 4.428866 8.596082 6.840320 3.882055 2.514176 48 H 3.069536 7.887989 5.750299 3.754839 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708594 2.455981 0.000000 39 H 6.282686 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815284 10.099919 7.352031 5.456984 42 H 11.091016 12.233386 13.910223 11.583335 9.503051 43 H 9.723153 11.144950 13.113478 11.541407 9.239359 44 H 6.056347 7.087413 9.032898 8.286823 6.107773 45 H 4.864597 5.513164 7.318956 6.656096 4.598687 46 H 5.799030 6.885500 8.468989 6.399592 4.061901 47 H 5.351706 6.962999 8.869584 7.555394 5.164419 48 H 6.691913 8.110873 9.929656 8.105695 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974528 4.513832 0.000000 45 H 4.571390 7.186931 6.069474 1.770137 0.000000 46 H 3.490845 6.387324 6.050779 4.763301 4.411524 47 H 4.893551 6.870216 5.983300 4.909177 4.829090 48 H 3.557938 5.131658 4.545011 4.417844 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724518 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520901531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1721 1454. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 2 cycles NFock= 2 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 0.000000035 0.000000703 0.000000248 2 9 0.000000349 0.000001101 0.000000637 3 9 -0.000000394 0.000000431 -0.000000047 4 8 -0.000000163 -0.000000023 -0.000000111 5 7 0.000000761 -0.000000249 0.000000377 6 7 0.000000684 -0.000000561 0.000000164 7 7 0.000001056 -0.000000503 0.000000460 8 7 -0.000000167 -0.000000059 -0.000000071 9 7 -0.000000572 -0.000002065 -0.000001213 10 6 0.000000901 -0.000000831 0.000000254 11 6 0.000000901 0.000000023 0.000000635 12 6 0.000000446 0.000000156 0.000000420 13 6 0.000000107 0.000000384 0.000000150 14 6 -0.000000183 0.000000567 0.000000189 15 6 -0.000000559 0.000000843 -0.000000062 16 6 -0.000000269 0.000000519 0.000000075 17 6 -0.000000096 0.000000290 0.000000059 18 6 -0.000000131 -0.000000060 -0.000000206 19 6 -0.000000164 -0.000001897 -0.000000719 20 6 -0.000000213 -0.000000525 -0.000000300 21 6 -0.000000100 -0.000000676 -0.000000426 22 6 -0.000000255 -0.000001047 -0.000000492 23 6 -0.000000459 -0.000001282 -0.000000833 24 6 -0.000000478 -0.000001167 -0.000000897 25 6 -0.000000469 -0.000000727 -0.000000547 26 6 -0.000000007 0.000000557 0.000000235 27 6 -0.000000168 0.000000398 0.000000039 28 6 -0.000000106 0.000000545 0.000000106 29 6 -0.000000068 0.000000979 0.000000360 30 6 0.000000149 0.000001125 0.000000525 31 6 0.000000164 0.000000925 0.000000510 32 1 0.000000992 -0.000001127 0.000000170 33 1 0.000000894 0.000000201 0.000000650 34 1 -0.000000170 -0.000000130 -0.000000157 35 1 -0.000000022 0.000000947 0.000000349 36 1 -0.000000044 0.000000252 0.000000061 37 1 0.000000081 -0.000000500 -0.000000155 38 1 -0.000000027 -0.000001231 -0.000000498 39 1 -0.000000635 -0.000001378 -0.000000920 40 1 -0.000000539 -0.000000632 -0.000000570 41 1 -0.000000276 0.000000099 -0.000000145 42 1 -0.000000051 0.000001108 0.000000395 43 1 0.000000277 0.000001416 0.000000725 44 1 0.000000648 0.000000459 0.000000596 45 1 0.000000536 0.000000041 0.000000340 46 1 -0.000000782 0.000000555 -0.000000283 47 1 -0.000000773 0.000001031 -0.000000069 48 1 -0.000000641 0.000001015 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000240 RMS 0.000000041 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 Trust test= 0.00D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00265 0.00304 0.00390 0.00668 Eigenvalues --- 0.00856 0.01007 0.01457 0.01522 0.01645 Eigenvalues --- 0.01818 0.01898 0.02042 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02223 0.02230 Eigenvalues --- 0.02238 0.02242 0.02261 0.02262 0.02269 Eigenvalues --- 0.02286 0.02296 0.02303 0.02339 0.02382 Eigenvalues --- 0.02507 0.02518 0.02572 0.03221 0.04378 Eigenvalues --- 0.04660 0.04938 0.05190 0.05437 0.05526 Eigenvalues --- 0.05611 0.06011 0.06742 0.06759 0.07133 Eigenvalues --- 0.07374 0.08422 0.08555 0.09535 0.12682 Eigenvalues --- 0.15256 0.15743 0.15861 0.15980 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16021 0.16090 0.16267 0.17269 0.17375 Eigenvalues --- 0.18723 0.19390 0.21182 0.22029 0.22169 Eigenvalues --- 0.22536 0.23015 0.23281 0.23332 0.23700 Eigenvalues --- 0.24179 0.24513 0.24811 0.24932 0.24997 Eigenvalues --- 0.25054 0.25258 0.25694 0.25869 0.26575 Eigenvalues --- 0.27680 0.29241 0.29645 0.30203 0.30671 Eigenvalues --- 0.31971 0.33024 0.34025 0.34548 0.34679 Eigenvalues --- 0.34707 0.34892 0.34945 0.35110 0.35482 Eigenvalues --- 0.35534 0.35569 0.35592 0.35604 0.35692 Eigenvalues --- 0.35828 0.35936 0.36040 0.36273 0.36331 Eigenvalues --- 0.38594 0.40553 0.40826 0.42372 0.42777 Eigenvalues --- 0.43290 0.43619 0.45946 0.46111 0.46943 Eigenvalues --- 0.47072 0.47251 0.47281 0.47535 0.47835 Eigenvalues --- 0.48288 0.48632 0.49886 0.51803 0.52223 Eigenvalues --- 0.52664 0.53369 0.54008 0.55894 0.60066 Eigenvalues --- 0.64710 0.66945 1.31132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.36477247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09099333D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14201 A41 2.15749 0.00000 0.00000 -0.00000 -0.00000 2.15749 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 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0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92701 0.00000 0.00000 0.00002 0.00002 0.92702 D31 3.04210 0.00000 0.00000 0.00002 0.00002 3.04212 D32 -1.12250 0.00000 0.00000 0.00002 0.00002 -1.12248 D33 3.05277 0.00000 0.00000 0.00001 0.00001 3.05279 D34 -1.11532 0.00000 0.00000 0.00001 0.00001 -1.11530 D35 1.00327 0.00000 0.00000 0.00001 0.00001 1.00328 D36 -1.14012 0.00000 0.00000 0.00001 0.00001 -1.14011 D37 0.97497 0.00000 0.00000 0.00001 0.00001 0.97499 D38 3.09356 0.00000 0.00000 0.00001 0.00001 3.09357 D39 -1.05511 -0.00000 0.00000 0.00001 0.00001 -1.05510 D40 1.07477 0.00000 0.00000 0.00001 0.00001 1.07478 D41 3.14021 -0.00000 0.00000 0.00001 0.00001 3.14021 D42 3.11860 0.00000 0.00000 0.00001 0.00001 3.11861 D43 -1.03471 0.00000 0.00000 0.00001 0.00001 -1.03470 D44 1.03073 0.00000 0.00000 0.00001 0.00001 1.03074 D45 1.00840 -0.00000 0.00000 0.00001 0.00001 1.00840 D46 3.13828 0.00000 0.00000 0.00001 0.00001 3.13828 D47 -1.07947 -0.00000 0.00000 0.00001 0.00001 -1.07947 D48 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0.01493 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 -0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000024 0.000004 NO Predicted change in Energy=-1.284278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926430 6.673650 2 9 0 -1.989251 10.819228 2.821701 3 9 0 2.367746 9.376064 -0.054745 4 8 0 1.084469 8.418387 4.470005 5 7 0 1.125845 11.197513 5.089239 6 7 0 2.143305 10.918491 5.935508 7 7 0 2.702113 12.623095 4.566763 8 7 0 -0.492353 7.381515 6.489986 9 7 0 3.769312 4.254691 11.990101 10 6 0 3.060311 11.796620 5.583540 11 6 0 1.480203 12.213084 4.284117 12 6 0 -0.101809 10.427943 5.115928 13 6 0 -0.055074 9.191350 4.179727 14 6 0 -1.351194 8.339269 4.373894 15 6 0 -1.368971 7.117940 3.443985 16 6 0 -1.478357 7.879576 5.803360 17 6 0 -2.193859 7.228667 8.034165 18 6 0 -0.874544 7.012726 7.765494 19 6 0 2.985391 4.722494 11.278617 20 6 0 0.121009 6.429805 8.682268 21 6 0 -0.114486 6.371325 10.060180 22 6 0 0.818198 5.810013 10.914153 23 6 0 2.013883 5.301838 10.397249 24 6 0 2.264417 5.361878 9.023773 25 6 0 1.322481 5.922366 8.177983 26 6 0 0.069851 9.649356 2.730015 27 6 0 1.179019 9.294908 1.966264 28 6 0 1.283485 9.734329 0.658425 29 6 0 0.320697 10.524816 0.057920 30 6 0 -0.791103 10.885669 0.808395 31 6 0 -0.892891 10.445732 2.114714 32 1 0 4.018872 11.847999 6.080744 33 1 0 0.825130 12.618386 3.526608 34 1 0 0.912725 7.973403 5.322988 35 1 0 -2.207691 8.974793 4.140694 36 1 0 -2.744126 7.002876 8.934775 37 1 0 -1.027582 6.782081 10.475291 38 1 0 0.628851 5.770785 11.980400 39 1 0 3.191697 4.967700 8.624618 40 1 0 1.511253 5.963552 7.112536 41 1 0 1.954028 8.677460 2.398988 42 1 0 0.441069 10.847330 -0.969025 43 1 0 -1.579566 11.502628 0.394544 44 1 0 -0.929745 11.081036 4.841428 45 1 0 -0.239967 10.104671 6.146917 46 1 0 -0.486852 6.499184 3.616891 47 1 0 -2.259961 6.514116 3.627454 48 1 0 -1.377265 7.427892 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647828 4.234229 4.799720 0.000000 5 N 5.482013 3.871518 5.596478 2.847579 0.000000 6 N 5.977104 5.175294 6.189717 3.085345 1.352497 7 N 7.665646 5.320533 5.658034 4.506185 2.188581 8 N 2.551363 5.245464 7.415653 2.764380 4.375214 9 N 9.342028 12.661506 13.163251 9.005365 10.139654 10 C 7.254568 5.837904 6.174868 4.068952 2.084567 11 C 6.630345 4.014798 5.259481 3.819802 1.343568 12 C 4.117881 2.996501 5.825892 2.421320 1.449167 13 C 4.045193 2.869714 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875228 2.438842 3.849285 15 C 3.697782 3.804144 5.594935 2.960278 5.057063 16 C 1.734572 4.218158 7.165849 2.938747 4.277914 17 C 1.718390 6.332754 9.531528 4.986593 5.953550 18 C 2.540040 6.338227 8.789423 4.083364 5.355029 19 C 8.187417 11.551478 12.267123 7.976862 9.148342 20 C 3.984813 7.620136 9.490189 4.756667 6.053973 21 C 4.699687 8.700239 10.839818 6.072727 7.038520 22 C 6.072294 9.922791 11.637635 6.957123 7.940367 23 C 6.758201 10.190957 11.223579 6.760837 7.982641 24 C 6.291557 9.292043 9.926927 5.609932 7.129624 25 C 4.977352 7.977253 8.988794 4.476144 6.116058 26 C 5.273571 2.370001 3.620760 2.360571 3.012947 27 C 6.427567 3.618461 2.346089 2.654420 3.657281 28 C 7.590276 4.070328 1.346323 4.037257 4.668819 29 C 7.835902 3.614004 2.350049 4.948422 5.139548 30 C 6.923954 2.343795 3.605861 4.797149 4.700805 31 C 5.610593 1.356957 4.059864 3.683406 3.672638 32 H 8.042851 6.912110 6.817691 4.792435 3.126630 33 H 6.810481 3.413884 5.071332 4.312452 2.133337 34 H 4.118833 4.772486 5.744960 0.977286 3.239590 35 H 2.847528 2.278025 6.220720 3.355048 4.117364 36 H 2.453644 7.245967 10.610124 6.049461 6.881846 37 H 4.423395 8.706366 11.363920 6.572802 7.289914 38 H 6.768921 10.780677 12.683317 7.976430 8.785470 39 H 7.115222 9.734292 9.769540 5.797280 7.455012 40 H 4.919302 7.364942 7.984281 3.631987 5.624643 41 H 6.569808 4.507250 2.584573 2.261053 3.778095 42 H 8.867505 4.502982 2.590871 5.991392 6.106891 43 H 7.360175 2.554598 4.506152 5.763593 5.427017 44 H 4.183804 2.295733 6.144338 3.359273 2.073748 45 H 3.538276 3.824610 6.766953 2.722081 2.044121 46 H 4.193683 4.642446 5.468645 2.623012 5.181012 47 H 3.433601 4.388224 6.570009 3.939715 5.961100 48 H 4.592881 3.472093 4.882125 3.366825 5.264959 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445710 6.432540 0.000000 9 N 9.149219 11.237217 7.628242 0.000000 10 C 1.317532 1.358382 5.739009 9.921058 0.000000 11 C 2.200630 1.319493 5.665766 11.311862 2.087746 12 C 2.439854 3.603089 3.364712 10.017428 3.477203 13 C 3.301311 4.419135 2.967157 9.999924 4.296946 14 C 4.615468 5.900649 2.476438 10.045395 5.733925 15 C 5.743514 6.938378 3.180574 10.374789 6.788687 16 C 4.729578 6.442552 1.300663 8.885583 5.999255 17 C 6.068785 8.068040 2.302818 7.749411 7.380925 18 C 5.264149 7.382452 1.381664 6.857073 6.567317 19 C 8.224858 10.370570 6.488149 1.157403 9.082002 20 C 5.637612 7.871234 2.467401 5.383585 6.858886 21 C 6.541197 8.786096 3.729551 4.825828 7.717089 22 C 7.255299 9.500347 4.874466 3.505105 8.323579 23 C 7.174306 9.384511 5.086549 2.591375 8.151626 24 C 6.358301 8.531225 4.254268 3.505662 7.339929 25 C 5.537481 7.735894 2.876121 4.827045 6.652671 26 C 4.023071 4.375565 4.426800 11.337443 4.657918 27 C 4.395540 4.489904 5.188316 11.514804 4.783566 28 C 5.476233 5.062862 6.534251 12.830146 5.627336 29 C 6.166273 5.513944 7.205059 13.913459 6.297257 30 C 5.907548 5.417245 6.681978 13.776712 6.202035 31 C 4.903107 4.865954 5.356573 12.553422 5.430052 32 H 2.098292 2.150992 6.361455 9.625024 1.081060 33 H 3.229555 2.145928 6.159723 12.257663 3.146792 34 H 3.250085 5.039189 1.920016 8.151030 4.392835 35 H 5.092199 6.131706 3.316639 10.936961 6.147874 36 H 6.943675 8.962584 3.345271 7.701455 8.240282 37 H 6.911877 9.107073 4.065519 5.629613 8.110838 38 H 8.082894 10.306046 5.830626 3.487281 9.118251 39 H 6.613799 8.678188 4.894423 3.488338 7.476601 40 H 5.131890 7.228321 2.532316 5.640007 6.225921 41 H 4.191064 4.563652 4.939689 10.716603 4.592863 42 H 7.111628 6.237837 8.277681 14.915731 7.120231 43 H 6.700991 6.082404 7.437743 14.683325 6.967106 44 H 3.266048 3.955222 4.073759 10.944572 4.121085 45 H 2.527248 4.182724 2.756262 9.189090 3.751256 46 H 5.641274 6.969507 3.005530 9.657294 6.671798 47 H 6.641866 7.926166 3.474321 10.554193 7.748317 48 H 6.090528 6.952420 4.187091 11.338868 6.994799 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390995 1.551715 0.000000 14 C 4.799095 2.544432 1.563224 0.000000 15 C 5.897805 3.918828 2.562552 1.535152 0.000000 16 C 5.462643 2.976848 2.526395 1.506938 2.481674 17 C 7.239199 4.809173 4.825269 3.916772 4.665024 18 C 6.686445 4.391017 4.275004 3.672855 4.350973 19 C 10.358453 8.947719 8.922407 8.919766 9.277935 20 C 7.391716 5.362233 5.284886 4.937157 5.489370 21 C 8.368518 6.395462 6.521948 6.142971 6.775338 22 C 9.240939 7.469344 7.586076 7.340190 7.892895 23 C 9.242322 7.658032 7.620136 7.538603 7.942909 24 C 8.367698 6.821679 6.596187 6.599915 6.886167 25 C 7.400013 5.630719 5.345088 5.240329 5.575306 26 C 3.313160 2.515600 1.525463 2.537328 2.998004 27 C 3.738837 3.583947 2.536361 3.621037 3.662664 28 C 4.396426 4.719054 3.806065 4.763658 4.651920 29 C 4.696322 5.076548 4.348405 5.118542 5.091878 30 C 4.359072 4.386284 3.844260 4.417085 4.634226 31 C 3.668981 3.103774 2.557282 3.122679 3.614943 32 H 3.131453 4.464016 5.221943 6.637931 7.639032 33 H 1.080374 2.860628 3.598041 4.874948 5.922483 34 H 4.401839 2.664005 1.930564 2.481928 3.077110 35 H 4.909955 2.738150 2.163835 1.091724 2.153313 36 H 8.162098 5.770313 5.884803 4.952559 5.661542 37 H 8.609031 6.547682 6.810616 6.305284 7.047596 38 H 10.072775 8.327302 8.545088 8.269016 8.869978 39 H 8.617699 7.278210 6.938141 7.076297 7.229258 40 H 6.859852 5.149679 4.633943 4.619285 4.804848 41 H 4.034707 3.830460 2.733424 3.865116 3.816602 42 H 5.526354 6.123501 5.431213 6.168417 6.054689 43 H 4.999571 5.062626 4.689743 5.088637 5.344992 44 H 2.720290 1.089660 2.184905 2.813093 4.225150 45 H 3.297638 1.089280 2.176736 2.737715 4.183426 46 H 6.079732 4.222620 2.784057 2.169344 1.091279 47 H 6.848231 4.710756 3.511996 2.171224 1.091846 48 H 5.884014 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737613 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027138 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451990 2.418992 23 C 6.320150 5.196338 4.265710 1.433972 2.792211 24 C 5.542403 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761922 10.288485 6.767381 27 C 4.877307 7.243279 6.561749 10.530426 7.377867 28 C 6.126846 8.530639 7.910413 11.866062 8.755186 29 C 6.576015 8.989331 8.553951 12.910134 9.549261 30 C 5.870144 8.219072 7.962907 12.722900 9.093105 31 C 4.531450 6.861627 6.611897 11.479270 7.764563 32 H 6.785636 7.984491 7.082638 8.880246 7.163664 33 H 5.739858 7.647315 7.230523 11.274106 8.085490 34 H 2.440663 4.189985 3.175384 7.094636 3.780776 35 H 2.120350 4.267114 4.331993 9.797963 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820232 2.742032 2.723898 4.581613 2.158308 38 H 6.858801 5.066151 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022159 2.686846 4.590156 2.148075 41 H 4.899759 7.145571 6.290592 9.775135 6.920370 42 H 7.639173 10.054601 9.629478 13.928098 10.619060 43 H 6.510917 8.775415 8.659514 13.611469 9.864678 44 H 3.387571 5.160649 5.010425 9.858841 6.122915 45 H 2.569570 3.956109 3.547197 8.105869 4.479169 46 H 2.769334 4.791485 4.198206 8.597391 5.102191 47 H 2.685135 4.464757 4.392194 9.447958 5.588137 48 H 3.436934 5.698758 5.407210 10.257777 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784521 2.405875 1.384468 0.000000 26 C 8.031860 9.070870 9.025888 7.925275 6.718622 27 C 8.702412 9.609340 9.366062 8.152010 7.069658 28 C 10.082515 10.990755 10.724978 9.489974 8.430677 29 C 10.839099 11.846294 11.706755 10.527132 9.387307 30 C 10.316620 11.422718 11.445228 10.360546 9.133041 31 C 8.963099 10.091970 10.173956 9.140529 7.882382 32 H 7.931867 8.370390 8.093480 7.335482 6.839740 33 H 9.088245 10.046383 10.106963 9.216685 8.168189 34 H 5.105174 5.995858 5.839343 4.726832 3.539158 35 H 6.797048 8.065456 8.393853 7.543035 6.170828 36 H 2.929233 4.246295 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263829 9.056512 8.681623 7.414662 6.433208 42 H 11.915814 12.912270 12.744349 11.544298 10.425925 43 H 11.040890 12.199071 12.305153 11.267148 10.007153 44 H 7.076821 8.229033 8.539978 7.771966 6.543470 45 H 5.409921 6.503103 6.797968 6.086242 4.904911 46 H 6.455306 7.445008 7.325337 6.172303 4.940644 47 H 6.782582 7.941461 8.097252 7.135679 5.821630 48 H 7.837346 8.942425 8.944954 7.838025 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626383 5.613553 6.430512 7.190391 7.201361 33 H 3.165461 3.688552 4.093207 4.082803 3.605995 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762652 4.037379 4.989129 5.046223 4.094190 36 H 7.308992 8.318932 9.601065 10.029743 9.215662 37 H 8.331562 9.142589 10.508457 11.151123 10.504487 38 H 10.046164 10.630384 12.013548 12.839054 12.368994 39 H 8.149243 8.192025 9.477460 10.607190 10.581984 40 H 5.905022 6.139416 7.478381 8.484702 8.322876 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739884 3.987945 4.920317 4.975433 4.040142 45 H 3.461000 4.488552 5.708030 6.129172 5.423424 46 H 3.319646 3.649078 4.727872 5.433610 5.217419 47 H 4.007886 4.724293 5.633908 5.957104 5.405101 48 H 2.671976 3.194762 3.927397 4.236597 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466929 0.000000 33 H 3.108934 4.161381 0.000000 34 H 4.434601 5.023429 4.981016 0.000000 35 H 2.827889 7.126653 4.780259 3.483906 0.000000 36 H 7.860888 8.795388 8.574486 5.230629 5.211471 37 H 9.129060 8.392989 9.261705 5.632962 6.806450 38 H 11.022822 9.123087 10.880936 7.018066 8.931553 39 H 9.437772 7.382006 9.493330 5.012855 8.081816 40 H 7.130784 6.479156 7.590550 2.756849 5.632935 41 H 3.363414 5.279320 4.251686 3.182733 4.521267 42 H 3.383811 7.968768 4.847150 6.933351 6.052401 43 H 2.132495 7.987156 4.103329 6.554122 4.562689 44 H 2.799989 5.158774 2.678018 3.644720 2.561334 45 H 4.098939 4.602312 3.784073 2.559270 3.028777 46 H 4.242245 7.414980 6.258919 2.653847 3.060114 47 H 4.428868 8.596085 6.840327 3.882048 2.514176 48 H 3.069540 7.887977 5.750315 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708594 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950949 2.470223 0.000000 41 H 8.221520 8.815279 10.099917 7.352048 5.457003 42 H 11.091012 12.233379 13.910219 11.583350 9.503064 43 H 9.723143 11.144941 13.113474 11.541419 9.239369 44 H 6.056307 7.087383 9.032880 8.286838 6.107786 45 H 4.864575 5.513145 7.318944 6.656109 4.598702 46 H 5.799041 6.885498 8.468981 6.399569 4.061879 47 H 5.351724 6.963005 8.869582 7.555370 5.164395 48 H 6.691922 8.110873 9.929651 8.105678 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478710 5.974539 4.513844 0.000000 45 H 4.571381 7.186932 6.069482 1.770137 0.000000 46 H 3.490855 6.387334 6.050785 4.763298 4.411521 47 H 4.893557 6.870221 5.983302 4.909172 4.829095 48 H 3.557940 5.131664 4.545017 4.417846 4.744993 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299130 0.0724515 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517551084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000008 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000715 0.000000260 2 9 0.000000413 0.000001100 0.000000678 3 9 -0.000000284 0.000000373 -0.000000134 4 8 -0.000000035 -0.000000162 -0.000000030 5 7 0.000000490 0.000000061 0.000000440 6 7 0.000000761 -0.000000473 0.000000314 7 7 0.000001115 -0.000000435 0.000000606 8 7 -0.000000252 0.000000141 -0.000000159 9 7 -0.000000399 -0.000002133 -0.000001067 10 6 0.000001067 -0.000000825 0.000000269 11 6 0.000000836 -0.000000412 0.000000298 12 6 0.000000464 0.000000083 0.000000312 13 6 -0.000000112 0.000000476 0.000000105 14 6 -0.000000146 0.000000689 0.000000132 15 6 -0.000000643 0.000000835 -0.000000078 16 6 0.000000026 0.000000384 0.000000148 17 6 -0.000000120 0.000000206 0.000000047 18 6 -0.000000158 -0.000000034 -0.000000137 19 6 -0.000000650 -0.000001641 -0.000001172 20 6 -0.000000242 -0.000000526 -0.000000377 21 6 -0.000000069 -0.000000682 -0.000000265 22 6 -0.000000003 -0.000001187 -0.000000571 23 6 -0.000000356 -0.000001337 -0.000000700 24 6 -0.000000509 -0.000001153 -0.000000636 25 6 -0.000000393 -0.000000802 -0.000000553 26 6 0.000000007 0.000000539 0.000000211 27 6 -0.000000157 0.000000371 0.000000033 28 6 -0.000000353 0.000000636 0.000000224 29 6 0.000000028 0.000000946 0.000000314 30 6 0.000000187 0.000001131 0.000000512 31 6 0.000000135 0.000000897 0.000000560 32 1 0.000000980 -0.000001109 0.000000203 33 1 0.000000950 0.000000242 0.000000673 34 1 -0.000000132 -0.000000141 -0.000000148 35 1 -0.000000031 0.000000945 0.000000360 36 1 -0.000000046 0.000000218 0.000000076 37 1 0.000000034 -0.000000502 -0.000000151 38 1 -0.000000072 -0.000001226 -0.000000550 39 1 -0.000000651 -0.000001336 -0.000000951 40 1 -0.000000517 -0.000000603 -0.000000605 41 1 -0.000000310 0.000000096 -0.000000169 42 1 -0.000000070 0.000001104 0.000000408 43 1 0.000000258 0.000001434 0.000000733 44 1 0.000000658 0.000000486 0.000000568 45 1 0.000000511 0.000000001 0.000000309 46 1 -0.000000756 0.000000555 -0.000000261 47 1 -0.000000746 0.000001050 -0.000000072 48 1 -0.000000629 0.000001004 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 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 0.000000235 RMS 0.000000056 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= 4.46D-11 DEPred=-1.28D-11 R=-3.47D+00 Trust test=-3.47D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00262 0.00303 0.00388 0.00672 Eigenvalues --- 0.00862 0.01005 0.01454 0.01518 0.01643 Eigenvalues --- 0.01818 0.01899 0.02039 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02224 0.02230 Eigenvalues --- 0.02236 0.02241 0.02261 0.02263 0.02269 Eigenvalues --- 0.02285 0.02296 0.02302 0.02340 0.02379 Eigenvalues --- 0.02512 0.02517 0.02572 0.03219 0.04371 Eigenvalues --- 0.04659 0.04950 0.05182 0.05439 0.05528 Eigenvalues --- 0.05611 0.06003 0.06706 0.06740 0.07152 Eigenvalues --- 0.07355 0.08421 0.08552 0.09527 0.12715 Eigenvalues --- 0.15212 0.15757 0.15861 0.15980 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16021 0.16086 0.16255 0.17277 0.17397 Eigenvalues --- 0.18746 0.19376 0.21116 0.22031 0.22197 Eigenvalues --- 0.22590 0.23019 0.23309 0.23336 0.23709 Eigenvalues --- 0.24174 0.24514 0.24815 0.24954 0.24998 Eigenvalues --- 0.25091 0.25264 0.25673 0.25868 0.26625 Eigenvalues --- 0.27639 0.29208 0.29632 0.30220 0.30677 Eigenvalues --- 0.31908 0.33026 0.34000 0.34544 0.34671 Eigenvalues --- 0.34708 0.34883 0.34944 0.35092 0.35484 Eigenvalues --- 0.35533 0.35571 0.35594 0.35606 0.35691 Eigenvalues --- 0.35827 0.35935 0.36036 0.36268 0.36333 Eigenvalues --- 0.38629 0.40576 0.40759 0.42412 0.42770 Eigenvalues --- 0.43321 0.43631 0.46031 0.46115 0.46926 Eigenvalues --- 0.47068 0.47241 0.47279 0.47541 0.47837 Eigenvalues --- 0.48292 0.48640 0.49864 0.51732 0.52186 Eigenvalues --- 0.52672 0.53388 0.54006 0.55914 0.60058 Eigenvalues --- 0.64756 0.66937 1.31087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.04739737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25578882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A41 2.15749 -0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 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 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 D1 0.00036 -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 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27099 0.00000 0.00000 -0.00000 -0.00000 1.27099 D6 -0.83645 -0.00000 0.00000 -0.00000 -0.00000 -0.83646 D7 -2.93527 -0.00000 0.00000 -0.00000 -0.00000 -2.93528 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11824 -0.00000 0.00000 -0.00001 -0.00001 3.11824 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 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0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.123781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926404 6.673641 2 9 0 -1.989257 10.819233 2.821698 3 9 0 2.367732 9.376055 -0.054753 4 8 0 1.084463 8.418397 4.470005 5 7 0 1.125848 11.197505 5.089254 6 7 0 2.143275 10.918490 5.935565 7 7 0 2.702160 12.623041 4.566786 8 7 0 -0.492353 7.381527 6.489986 9 7 0 3.769331 4.254722 11.990095 10 6 0 3.060309 11.796591 5.583601 11 6 0 1.480253 12.213043 4.284110 12 6 0 -0.101818 10.427953 5.115922 13 6 0 -0.055081 9.191357 4.179724 14 6 0 -1.351200 8.339276 4.373893 15 6 0 -1.368981 7.117949 3.443982 16 6 0 -1.478361 7.879578 5.803358 17 6 0 -2.193864 7.228643 8.034156 18 6 0 -0.874545 7.012724 7.765489 19 6 0 2.985406 4.722519 11.278611 20 6 0 0.121012 6.429810 8.682264 21 6 0 -0.114484 6.371324 10.060175 22 6 0 0.818204 5.810018 10.914148 23 6 0 2.013894 5.301856 10.397244 24 6 0 2.264430 5.361902 9.023769 25 6 0 1.322490 5.922384 8.177978 26 6 0 0.069843 9.649359 2.730012 27 6 0 1.179009 9.294907 1.966259 28 6 0 1.283474 9.734325 0.658419 29 6 0 0.320686 10.524813 0.057914 30 6 0 -0.791111 10.885669 0.808390 31 6 0 -0.892899 10.445735 2.114710 32 1 0 4.018853 11.847968 6.080837 33 1 0 0.825214 12.618334 3.526566 34 1 0 0.912721 7.973417 5.322992 35 1 0 -2.207698 8.974801 4.140698 36 1 0 -2.744132 7.002838 8.934761 37 1 0 -1.027585 6.782072 10.475286 38 1 0 0.628856 5.770786 11.980395 39 1 0 3.191714 4.967735 8.624614 40 1 0 1.511263 5.963575 7.112533 41 1 0 1.954018 8.677458 2.398983 42 1 0 0.441057 10.847325 -0.969032 43 1 0 -1.579575 11.502630 0.394540 44 1 0 -0.929742 11.081056 4.841406 45 1 0 -0.239997 10.104685 6.146909 46 1 0 -0.486860 6.499194 3.616882 47 1 0 -2.259970 6.514124 3.627453 48 1 0 -1.377280 7.427903 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917692 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647830 4.234228 4.799722 0.000000 5 N 5.482026 3.871533 5.596495 2.847565 0.000000 6 N 5.977090 5.175310 6.189781 3.085354 1.352498 7 N 7.665661 5.320569 5.658038 4.506146 2.188581 8 N 2.551363 5.245463 7.415648 2.764375 4.375194 9 N 9.342027 12.661502 13.163241 9.005357 10.139618 10 C 7.254562 5.837932 6.174925 4.068938 2.084568 11 C 6.630374 4.014829 5.259454 3.819758 1.343568 12 C 4.117902 2.996496 5.825894 2.421320 1.449167 13 C 4.045200 2.869712 4.882103 1.407229 2.499294 14 C 2.847111 2.994430 5.875226 2.438843 3.849283 15 C 3.697769 3.804140 5.594927 2.960283 5.057061 16 C 1.734572 4.218161 7.165845 2.938745 4.277907 17 C 1.718390 6.332765 9.531525 4.986593 5.953554 18 C 2.540040 6.338231 8.789419 4.083362 5.355017 19 C 8.187416 11.551474 12.267113 7.976854 9.148309 20 C 3.984812 7.620138 9.490183 4.756662 6.053952 21 C 4.699688 8.700242 10.839814 6.072724 7.038502 22 C 6.072294 9.922792 11.637631 6.957119 7.940344 23 C 6.758200 10.190955 11.223571 6.760830 7.982611 24 C 6.291556 9.292039 9.926916 5.609924 7.129590 25 C 4.977351 7.977251 8.988784 4.476137 6.116028 26 C 5.273577 2.370001 3.620760 2.360572 3.012960 27 C 6.427568 3.618460 2.346089 2.654422 3.657295 28 C 7.590277 4.070328 1.346324 4.037259 4.668837 29 C 7.835906 3.614004 2.350049 4.948423 5.139570 30 C 6.923962 2.343796 3.605861 4.797149 4.700826 31 C 5.610603 1.356957 4.059864 3.683406 3.672657 32 H 8.042832 6.912139 6.817773 4.792430 3.126631 33 H 6.810531 3.413920 5.071250 4.312396 2.133337 34 H 4.118834 4.772485 5.744962 0.977286 3.239569 35 H 2.847530 2.278026 6.220721 3.355049 4.117365 36 H 2.453644 7.245981 10.610122 6.049462 6.881854 37 H 4.423396 8.706371 11.363919 6.572800 7.289902 38 H 6.768922 10.780679 12.683313 7.976426 8.785449 39 H 7.115221 9.734286 9.769526 5.797270 7.454973 40 H 4.919301 7.364938 7.984269 3.631977 5.624610 41 H 6.569807 4.507250 2.584573 2.261055 3.778103 42 H 8.867509 4.502982 2.590871 5.991393 6.106913 43 H 7.360185 2.554598 4.506152 5.763594 5.427039 44 H 4.183850 2.295723 6.144325 3.359273 2.073749 45 H 3.538284 3.824593 6.766961 2.722089 2.044119 46 H 4.193671 4.642440 5.468631 2.623016 5.181007 47 H 3.433581 4.388222 6.570001 3.939718 5.961097 48 H 4.592870 3.472086 4.882120 3.366834 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445675 6.432503 0.000000 9 N 9.149164 11.237132 7.628241 0.000000 10 C 1.317533 1.358382 5.738966 9.920971 0.000000 11 C 2.200629 1.319494 5.665740 11.311806 2.087747 12 C 2.439853 3.603090 3.364712 10.017427 3.477203 13 C 3.301323 4.419124 2.967154 9.999919 4.296949 14 C 4.615465 5.900643 2.476439 10.045394 5.733919 15 C 5.743521 6.938366 3.180580 10.374795 6.788687 16 C 4.729557 6.442540 1.300663 8.885582 5.999234 17 C 6.068758 8.068038 2.302818 7.749410 7.380901 18 C 5.264111 7.382424 1.381664 6.857073 6.567274 19 C 8.224803 10.370490 6.488148 1.157403 9.081918 20 C 5.637566 7.871187 2.467400 5.383584 6.858827 21 C 6.541146 8.786055 3.729550 4.825828 7.717029 22 C 7.255245 9.500293 4.874465 3.505105 8.323510 23 C 7.174252 9.384439 5.086548 2.591375 8.151547 24 C 6.358251 8.531146 4.254268 3.505662 7.339850 25 C 5.537434 7.735826 2.876121 4.827045 6.652602 26 C 4.023106 4.375571 4.426797 11.337436 4.657947 27 C 4.395591 4.489901 5.188312 11.514796 4.783605 28 C 5.476292 5.062874 6.534248 12.830137 5.627389 29 C 6.166327 5.513974 7.205056 13.913452 6.297314 30 C 5.907590 5.417283 6.681976 13.776706 6.202085 31 C 4.903140 4.865983 5.356571 12.553416 5.430089 32 H 2.098292 2.150992 6.361406 9.624914 1.081060 33 H 3.229555 2.145928 6.159707 12.257616 3.146792 34 H 3.250071 5.039142 1.920011 8.151023 4.392803 35 H 5.092193 6.131714 3.316638 10.936958 6.147875 36 H 6.943648 8.962589 3.345271 7.701455 8.240260 37 H 6.911828 9.107046 4.065518 5.629613 8.110786 38 H 8.082839 10.305998 5.830625 3.487281 9.118183 39 H 6.613750 8.678096 4.894423 3.488337 7.476517 40 H 5.131849 7.228247 2.532317 5.640006 6.225854 41 H 4.191116 4.563630 4.939684 10.716594 4.592893 42 H 7.111685 6.237872 8.277678 14.915723 7.120294 43 H 6.701029 6.082452 7.437742 14.683319 6.967158 44 H 3.266043 3.955230 4.073774 10.944581 4.121086 45 H 2.527237 4.182726 2.756262 9.189102 3.751250 46 H 5.641283 6.969481 3.005539 9.657303 6.671792 47 H 6.641866 7.926156 3.474327 10.554200 7.748312 48 H 6.090547 6.952416 4.187097 11.338876 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390978 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897790 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976853 2.526396 1.506938 2.481673 17 C 7.239214 4.809192 4.825275 3.916772 4.665017 18 C 6.686434 4.391026 4.275006 3.672855 4.350973 19 C 10.358402 8.947719 8.922403 8.919765 9.277941 20 C 7.391690 5.362238 5.284885 4.937158 5.489373 21 C 8.368500 6.395470 6.521949 6.142972 6.775340 22 C 9.240911 7.469350 7.586075 7.340190 7.892898 23 C 9.242277 7.658033 7.620133 7.538603 7.942915 24 C 8.367642 6.821677 6.596183 6.599915 6.886175 25 C 7.399966 5.630719 5.345084 5.240329 5.575313 26 C 3.313149 2.515600 1.525463 2.537327 2.998000 27 C 3.738810 3.583949 2.536362 3.621035 3.662658 28 C 4.396408 4.719055 3.806065 4.763656 4.651913 29 C 4.696323 5.076547 4.348405 5.118540 5.091871 30 C 4.359088 4.386281 3.844259 4.417084 4.634220 31 C 3.668995 3.103771 2.557281 3.122678 3.614938 32 H 3.131454 4.464016 5.221949 6.637925 7.639034 33 H 1.080374 2.860630 3.598014 4.874944 5.922461 34 H 4.401795 2.664004 1.930565 2.481930 3.077120 35 H 4.909965 2.738146 2.163834 1.091724 2.153313 36 H 8.162121 5.770336 5.884810 4.952559 5.661533 37 H 8.609028 6.547693 6.810618 6.305284 7.047596 38 H 10.072753 8.327309 8.545089 8.269016 8.869980 39 H 8.617631 7.278204 6.938134 7.076297 7.229268 40 H 6.859795 5.149676 4.633938 4.619285 4.804857 41 H 4.034665 3.830464 2.733425 3.865114 3.816597 42 H 5.526357 6.123500 5.431213 6.168415 6.054682 43 H 4.999599 5.062622 4.689743 5.088636 5.344986 44 H 2.720303 1.089660 2.184906 2.813103 4.225156 45 H 3.297643 1.089280 2.176736 2.737705 4.183422 46 H 6.079703 4.222620 2.784055 2.169343 1.091279 47 H 6.848222 4.710756 3.511996 2.171224 1.091846 48 H 5.884002 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027139 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254452 5.761922 10.288479 6.767379 27 C 4.877305 7.243279 6.561747 10.530418 7.377863 28 C 6.126844 8.530639 7.910411 11.866054 8.755182 29 C 6.576015 8.989334 8.553950 12.910127 9.549258 30 C 5.870145 8.219078 7.962908 12.722894 9.093104 31 C 4.531452 6.861634 6.611899 11.479265 7.764563 32 H 6.785608 7.984452 7.082583 8.880140 7.163590 33 H 5.739865 7.647350 7.230527 11.274064 8.085477 34 H 2.440662 4.189984 3.175381 7.094629 3.780771 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022158 2.686846 4.590155 2.148075 41 H 4.899756 7.145569 6.290588 9.775126 6.920365 42 H 7.639172 10.054603 9.629478 13.928091 10.619057 43 H 6.510919 8.775423 8.659517 13.611464 9.864678 44 H 3.387594 5.160691 5.010452 9.858852 6.122937 45 H 2.569567 3.956124 3.547207 8.105881 4.479181 46 H 2.769334 4.791478 4.198208 8.597400 5.102197 47 H 2.685133 4.464743 4.392192 9.447964 5.588139 48 H 3.436933 5.698752 5.407211 10.257784 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031860 9.070869 9.025883 7.925268 6.718616 27 C 8.702410 9.609336 9.366056 8.152001 7.069650 28 C 10.082513 10.990752 10.724971 9.489965 8.430669 29 C 10.839099 11.846292 11.706749 10.527124 9.387300 30 C 10.316621 11.422717 11.445224 10.360540 9.133036 31 C 8.963100 10.091970 10.173952 9.140524 7.882378 32 H 7.931786 8.370298 8.093381 7.335387 6.839658 33 H 9.088245 10.046371 10.106929 9.216636 8.168149 34 H 5.105169 5.995853 5.839337 4.726825 3.539151 35 H 6.797047 8.065455 8.393851 7.543033 6.170827 36 H 2.929235 4.246296 5.260324 5.271270 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263825 9.056507 8.681616 7.414651 6.433199 42 H 11.915813 12.912268 12.744343 11.544290 10.425918 43 H 11.040892 12.199071 12.305150 11.267143 10.007150 44 H 7.076847 8.229054 8.539992 7.771976 6.543482 45 H 5.409934 6.503116 6.797981 6.086253 4.904921 46 H 6.455311 7.445014 7.325346 6.172313 4.940653 47 H 6.782581 7.941463 8.097257 7.135687 5.821636 48 H 7.837349 8.942429 8.944960 7.838033 6.554890 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626420 5.613608 6.430584 7.190464 7.201422 33 H 3.165422 3.688482 4.093138 4.082760 3.605984 34 H 3.200433 3.617306 4.999649 5.880576 5.636124 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308998 8.318933 9.601066 10.029748 9.215670 37 H 8.331564 9.142590 10.508457 11.151125 10.504490 38 H 10.046164 10.630382 12.013546 12.839053 12.368995 39 H 8.149234 8.192014 9.477448 10.607180 10.581975 40 H 5.905014 6.139406 7.478370 8.484693 8.322869 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987936 4.920304 4.975417 4.040126 45 H 3.460999 4.488559 5.708034 6.129171 5.423417 46 H 3.319638 3.649066 4.727859 5.433598 5.217409 47 H 4.007883 4.724288 5.633902 5.957099 5.405097 48 H 2.671973 3.194759 3.927391 4.236590 3.850422 31 32 33 34 35 31 C 0.000000 32 H 6.466972 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023399 4.980970 0.000000 35 H 2.827891 7.126652 4.780276 3.483906 0.000000 36 H 7.860897 8.795348 8.574532 5.230629 5.211472 37 H 9.129064 8.392915 9.261724 5.632959 6.806448 38 H 11.022823 9.122993 10.880932 7.018061 8.931551 39 H 9.437765 7.381908 9.493265 5.012848 8.081815 40 H 7.130778 6.479081 7.590496 2.756841 5.632935 41 H 3.363414 5.279369 4.251605 3.182735 4.521267 42 H 3.383811 7.968850 4.847108 6.933353 6.052403 43 H 2.132495 7.987217 4.103340 6.554123 4.562692 44 H 2.799975 5.158773 2.678040 3.644724 2.561342 45 H 4.098930 4.602304 3.784085 2.559278 3.028757 46 H 4.242237 7.414979 6.258879 2.653859 3.060114 47 H 4.428865 8.596081 6.840316 3.882055 2.514177 48 H 3.069534 7.887997 5.750288 3.754841 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282683 4.951696 4.298186 0.000000 40 H 4.744362 4.292295 4.950949 2.470223 0.000000 41 H 8.221518 8.815277 10.099913 7.352035 5.456990 42 H 11.091016 12.233381 13.910218 11.583338 9.503054 43 H 9.723153 11.144946 13.113476 11.541411 9.239364 44 H 6.056354 7.087414 9.032903 8.286842 6.107792 45 H 4.864594 5.513157 7.318958 6.656119 4.598710 46 H 5.799032 6.885500 8.468987 6.399582 4.061890 47 H 5.351707 6.963001 8.869582 7.555381 5.164405 48 H 6.691913 8.110873 9.929654 8.105688 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478703 5.974522 4.513827 0.000000 45 H 4.571393 7.186930 6.069471 1.770137 0.000000 46 H 3.490844 6.387322 6.050776 4.763303 4.411524 47 H 4.893551 6.870215 5.983299 4.909181 4.829087 48 H 3.557939 5.131656 4.545009 4.417845 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724518 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522178639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000008 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2424 2216. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1619 1400. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 0.000000775 0.000000275 2 9 0.000000286 0.000001120 0.000000603 3 9 -0.000000395 0.000000431 -0.000000032 4 8 -0.000000190 0.000000073 -0.000000194 5 7 0.000000867 -0.000000018 -0.000000008 6 7 0.000001095 -0.000000990 0.000000521 7 7 0.000000504 -0.000000496 0.000000382 8 7 -0.000000147 -0.000000121 -0.000000125 9 7 -0.000000456 -0.000002150 -0.000001092 10 6 0.000000708 -0.000000868 0.000000132 11 6 0.000001237 0.000000484 0.000000656 12 6 0.000000267 -0.000000090 0.000000402 13 6 0.000000176 0.000000320 0.000000195 14 6 -0.000000265 0.000000507 0.000000224 15 6 -0.000000517 0.000000857 -0.000000031 16 6 -0.000000397 0.000000556 -0.000000114 17 6 -0.000000055 0.000000337 -0.000000019 18 6 -0.000000235 -0.000000151 0.000000063 19 6 -0.000000464 -0.000001703 -0.000001011 20 6 -0.000000197 -0.000000481 -0.000000309 21 6 -0.000000104 -0.000000687 -0.000000408 22 6 -0.000000097 -0.000001098 -0.000000544 23 6 -0.000000343 -0.000001364 -0.000000713 24 6 -0.000000476 -0.000001213 -0.000000719 25 6 -0.000000435 -0.000000731 -0.000000552 26 6 -0.000000005 0.000000560 0.000000345 27 6 -0.000000071 0.000000379 -0.000000036 28 6 -0.000000114 0.000000562 0.000000086 29 6 -0.000000105 0.000000964 0.000000401 30 6 0.000000177 0.000001127 0.000000504 31 6 0.000000159 0.000001033 0.000000416 32 1 0.000000997 -0.000001177 0.000000155 33 1 0.000000922 0.000000136 0.000000825 34 1 -0.000000203 -0.000000154 -0.000000203 35 1 -0.000000018 0.000000919 0.000000359 36 1 -0.000000013 0.000000292 0.000000056 37 1 0.000000079 -0.000000493 -0.000000170 38 1 -0.000000044 -0.000001221 -0.000000523 39 1 -0.000000676 -0.000001365 -0.000000929 40 1 -0.000000558 -0.000000624 -0.000000586 41 1 -0.000000257 0.000000069 -0.000000132 42 1 -0.000000051 0.000001105 0.000000409 43 1 0.000000298 0.000001407 0.000000740 44 1 0.000000656 0.000000459 0.000000592 45 1 0.000000554 0.000000113 0.000000454 46 1 -0.000000785 0.000000544 -0.000000277 47 1 -0.000000778 0.000001037 -0.000000075 48 1 -0.000000644 0.000001030 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 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 0.000000587 RMS 0.000000131 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= -2.50D-11 DEPred=-2.12D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00140 0.00301 0.00363 0.00408 0.00691 Eigenvalues --- 0.00856 0.01007 0.01466 0.01551 0.01648 Eigenvalues --- 0.01819 0.01897 0.02041 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02230 Eigenvalues --- 0.02239 0.02244 0.02261 0.02263 0.02269 Eigenvalues --- 0.02287 0.02296 0.02303 0.02340 0.02376 Eigenvalues --- 0.02507 0.02534 0.02584 0.03219 0.04390 Eigenvalues --- 0.04675 0.04953 0.05219 0.05414 0.05527 Eigenvalues --- 0.05610 0.06025 0.06755 0.06763 0.07118 Eigenvalues --- 0.07421 0.08432 0.08559 0.09544 0.12629 Eigenvalues --- 0.15315 0.15727 0.15852 0.15976 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16021 0.16087 0.16252 0.17279 0.17392 Eigenvalues --- 0.18759 0.19400 0.21280 0.22028 0.22210 Eigenvalues --- 0.22650 0.23018 0.23279 0.23365 0.23701 Eigenvalues --- 0.24176 0.24503 0.24806 0.24955 0.24997 Eigenvalues --- 0.25088 0.25302 0.25716 0.25870 0.26673 Eigenvalues --- 0.27582 0.29232 0.29616 0.30199 0.30591 Eigenvalues --- 0.32098 0.33032 0.34084 0.34540 0.34671 Eigenvalues --- 0.34709 0.34865 0.34950 0.35099 0.35484 Eigenvalues --- 0.35533 0.35570 0.35596 0.35606 0.35689 Eigenvalues --- 0.35827 0.35931 0.36034 0.36284 0.36365 Eigenvalues --- 0.38701 0.40587 0.40678 0.42416 0.42775 Eigenvalues --- 0.43286 0.43641 0.45995 0.46116 0.46895 Eigenvalues --- 0.47070 0.47255 0.47281 0.47556 0.47732 Eigenvalues --- 0.48320 0.48636 0.49813 0.51698 0.52263 Eigenvalues --- 0.52675 0.53335 0.54017 0.55911 0.60021 Eigenvalues --- 0.64728 0.67019 1.30966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.12104392D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28935 0.71065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12462 -0.00000 -0.00000 0.00000 -0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.946349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926429 6.673649 2 9 0 -1.989251 10.819229 2.821700 3 9 0 2.367741 9.376058 -0.054749 4 8 0 1.084469 8.418391 4.470006 5 7 0 1.125844 11.197513 5.089244 6 7 0 2.143295 10.918494 5.935525 7 7 0 2.702122 12.623085 4.566772 8 7 0 -0.492353 7.381517 6.489986 9 7 0 3.769316 4.254694 11.990097 10 6 0 3.060307 11.796617 5.583560 11 6 0 1.480214 12.213075 4.284116 12 6 0 -0.101813 10.427946 5.115926 13 6 0 -0.055075 9.191352 4.179726 14 6 0 -1.351194 8.339270 4.373894 15 6 0 -1.368971 7.117941 3.443985 16 6 0 -1.478357 7.879578 5.803360 17 6 0 -2.193859 7.228666 8.034164 18 6 0 -0.874543 7.012727 7.765493 19 6 0 2.985394 4.722496 11.278613 20 6 0 0.121010 6.429806 8.682267 21 6 0 -0.114484 6.371326 10.060179 22 6 0 0.818201 5.810014 10.914151 23 6 0 2.013885 5.301839 10.397246 24 6 0 2.264419 5.361880 9.023771 25 6 0 1.322482 5.922368 8.177981 26 6 0 0.069849 9.649356 2.730014 27 6 0 1.179017 9.294906 1.966262 28 6 0 1.283482 9.734326 0.658423 29 6 0 0.320694 10.524813 0.057917 30 6 0 -0.791105 10.885667 0.808393 31 6 0 -0.892893 10.445733 2.114712 32 1 0 4.018863 11.847997 6.080774 33 1 0 0.825151 12.618374 3.526597 34 1 0 0.912725 7.973407 5.322990 35 1 0 -2.207692 8.974794 4.140694 36 1 0 -2.744126 7.002873 8.934773 37 1 0 -1.027580 6.782082 10.475291 38 1 0 0.628854 5.770786 11.980399 39 1 0 3.191698 4.967703 8.624614 40 1 0 1.511253 5.963555 7.112534 41 1 0 1.954025 8.677458 2.398986 42 1 0 0.441065 10.847326 -0.969029 43 1 0 -1.579568 11.502628 0.394542 44 1 0 -0.929746 11.081041 4.841420 45 1 0 -0.239977 10.104676 6.146914 46 1 0 -0.486851 6.499186 3.616891 47 1 0 -2.259960 6.514116 3.627454 48 1 0 -1.377265 7.427893 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917679 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647828 4.234228 4.799721 0.000000 5 N 5.482012 3.871520 5.596487 2.847576 0.000000 6 N 5.977095 5.175297 6.189739 3.085348 1.352498 7 N 7.665645 5.320541 5.658044 4.506176 2.188581 8 N 2.551363 5.245464 7.415652 2.764380 4.375210 9 N 9.342028 12.661505 13.163248 9.005362 10.139648 10 C 7.254562 5.837910 6.174891 4.068949 2.084567 11 C 6.630348 4.014805 5.259479 3.819791 1.343568 12 C 4.117882 2.996497 5.825894 2.421320 1.449167 13 C 4.045193 2.869713 4.882103 1.407228 2.499295 14 C 2.847111 2.994431 5.875226 2.438842 3.849285 15 C 3.697781 3.804145 5.594931 2.960279 5.057063 16 C 1.734572 4.218158 7.165847 2.938746 4.277911 17 C 1.718390 6.332755 9.531527 4.986592 5.953548 18 C 2.540040 6.338227 8.789422 4.083364 5.355025 19 C 8.187417 11.551477 12.267120 7.976860 9.148336 20 C 3.984813 7.620137 9.490187 4.756666 6.053969 21 C 4.699688 8.700240 10.839817 6.072726 7.038515 22 C 6.072294 9.922791 11.637634 6.957122 7.940361 23 C 6.758201 10.190956 11.223577 6.760835 7.982636 24 C 6.291557 9.292042 9.926924 5.609930 7.129619 25 C 4.977352 7.977253 8.988792 4.476143 6.116054 26 C 5.273571 2.370001 3.620760 2.360572 3.012952 27 C 6.427566 3.618460 2.346089 2.654421 3.657288 28 C 7.590275 4.070328 1.346324 4.037258 4.668827 29 C 7.835902 3.614004 2.350049 4.948423 5.139556 30 C 6.923955 2.343796 3.605861 4.797149 4.700811 31 C 5.610594 1.356957 4.059864 3.683406 3.672643 32 H 8.042840 6.912117 6.817721 4.792436 3.126631 33 H 6.810491 3.413892 5.071315 4.312438 2.133337 34 H 4.118833 4.772486 5.744961 0.977286 3.239586 35 H 2.847528 2.278026 6.220718 3.355049 4.117364 36 H 2.453644 7.245969 10.610123 6.049461 6.881843 37 H 4.423395 8.706367 11.363919 6.572801 7.289909 38 H 6.768922 10.780678 12.683316 7.976428 8.785464 39 H 7.115222 9.734291 9.769537 5.797279 7.455007 40 H 4.919301 7.364941 7.984279 3.631986 5.624639 41 H 6.569807 4.507250 2.584573 2.261055 3.778102 42 H 8.867505 4.502982 2.590871 5.991392 6.106899 43 H 7.360176 2.554598 4.506152 5.763594 5.427023 44 H 4.183812 2.295728 6.144335 3.359273 2.073748 45 H 3.538272 3.824604 6.766957 2.722083 2.044120 46 H 4.193682 4.642446 5.468641 2.623013 5.181012 47 H 3.433600 4.388225 6.570004 3.939716 5.961099 48 H 4.592881 3.472094 4.882120 3.366827 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445702 6.432531 0.000000 9 N 9.149208 11.237198 7.628241 0.000000 10 C 1.317532 1.358382 5.738999 9.921039 0.000000 11 C 2.200630 1.319493 5.665760 11.311851 2.087747 12 C 2.439854 3.603090 3.364713 10.017430 3.477203 13 C 3.301315 4.419133 2.967156 9.999923 4.296948 14 C 4.615467 5.900648 2.476438 10.045394 5.733924 15 C 5.743516 6.938376 3.180574 10.374786 6.788688 16 C 4.729571 6.442548 1.300663 8.885582 5.999249 17 C 6.068774 8.068036 2.302818 7.749410 7.380914 18 C 5.264137 7.382444 1.381664 6.857073 6.567304 19 C 8.224847 10.370552 6.488148 1.157403 9.081984 20 C 5.637600 7.871222 2.467400 5.383585 6.858871 21 C 6.541182 8.786084 3.729551 4.825828 7.717072 22 C 7.255285 9.500333 4.874465 3.505105 8.323561 23 C 7.174295 9.384494 5.086548 2.591375 8.151608 24 C 6.358293 8.531209 4.254267 3.505662 7.339913 25 C 5.537473 7.735880 2.876120 4.827045 6.652657 26 C 4.023082 4.375569 4.426800 11.337441 4.657928 27 C 4.395557 4.489909 5.188315 11.514802 4.783582 28 C 5.476253 5.062872 6.534250 12.830143 5.627355 29 C 6.166290 5.513957 7.205058 13.913457 6.297276 30 C 5.907560 5.417257 6.681978 13.776711 6.202050 31 C 4.903116 4.865963 5.356572 12.553421 5.430063 32 H 2.098292 2.150992 6.361443 9.625000 1.081060 33 H 3.229555 2.145928 6.159720 12.257653 3.146792 34 H 3.250082 5.039178 1.920015 8.151028 4.392828 35 H 5.092197 6.131709 3.316639 10.936960 6.147875 36 H 6.943663 8.962580 3.345271 7.701455 8.240270 37 H 6.911861 9.107062 4.065519 5.629612 8.110821 38 H 8.082878 10.306032 5.830625 3.487281 9.118232 39 H 6.613793 8.678171 4.894423 3.488337 7.476586 40 H 5.131885 7.228307 2.532316 5.640006 6.225909 41 H 4.191083 4.563653 4.939687 10.716601 4.592878 42 H 7.111646 6.237852 8.277680 14.915729 7.120252 43 H 6.701001 6.082418 7.437743 14.683324 6.967121 44 H 3.266047 3.955224 4.073764 10.944577 4.121085 45 H 2.527245 4.182724 2.756263 9.189097 3.751254 46 H 5.641277 6.969502 3.005530 9.657291 6.671798 47 H 6.641866 7.926165 3.474321 10.554191 7.748316 48 H 6.090533 6.952420 4.187091 11.338866 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390991 1.551715 0.000000 14 C 4.799094 2.544432 1.563224 0.000000 15 C 5.897802 3.918828 2.562551 1.535152 0.000000 16 C 5.462641 2.976848 2.526395 1.506938 2.481673 17 C 7.239200 4.809176 4.825270 3.916772 4.665023 18 C 6.686441 4.391019 4.275005 3.672855 4.350972 19 C 10.358443 8.947722 8.922406 8.919765 9.277933 20 C 7.391710 5.362235 5.284886 4.937157 5.489369 21 C 8.368513 6.395465 6.521948 6.142971 6.775337 22 C 9.240932 7.469347 7.586076 7.340190 7.892894 23 C 9.242313 7.658035 7.620136 7.538602 7.942907 24 C 8.367687 6.821681 6.596187 6.599914 6.886166 25 C 7.400004 5.630722 5.345088 5.240328 5.575305 26 C 3.313158 2.515600 1.525463 2.537327 2.998003 27 C 3.738834 3.583949 2.536361 3.621036 3.662661 28 C 4.396425 4.719055 3.806065 4.763656 4.651917 29 C 4.696325 5.076548 4.348405 5.118541 5.091876 30 C 4.359077 4.386283 3.844259 4.417085 4.634225 31 C 3.668985 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464016 5.221945 6.637930 7.639033 33 H 1.080374 2.860629 3.598034 4.874948 5.922479 34 H 4.401828 2.664005 1.930565 2.481929 3.077112 35 H 4.909958 2.738149 2.163835 1.091724 2.153313 36 H 8.162100 5.770316 5.884804 4.952559 5.661541 37 H 8.609028 6.547684 6.810616 6.305284 7.047596 38 H 10.072769 8.327305 8.545088 8.269016 8.869977 39 H 8.617687 7.278212 6.938140 7.076296 7.229256 40 H 6.859841 5.149682 4.633943 4.619284 4.804846 41 H 4.034700 3.830463 2.733424 3.865114 3.816598 42 H 5.526358 6.123501 5.431213 6.168416 6.054687 43 H 4.999579 5.062624 4.689743 5.088637 5.344991 44 H 2.720293 1.089660 2.184905 2.813096 4.225152 45 H 3.297639 1.089280 2.176736 2.737711 4.183424 46 H 6.079726 4.222620 2.784057 2.169344 1.091279 47 H 6.848229 4.710755 3.511996 2.171224 1.091846 48 H 5.884011 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761922 10.288484 6.767380 27 C 4.877306 7.243278 6.561748 10.530424 7.377866 28 C 6.126844 8.530638 7.910412 11.866060 8.755185 29 C 6.576014 8.989331 8.553950 12.910132 9.549260 30 C 5.870144 8.219073 7.962907 12.722898 9.093105 31 C 4.531450 6.861628 6.611898 11.479269 7.764563 32 H 6.785627 7.984476 7.082622 8.880222 7.163645 33 H 5.739859 7.647322 7.230524 11.274098 8.085488 34 H 2.440663 4.189984 3.175383 7.094634 3.780775 35 H 2.120350 4.267114 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742033 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022159 2.686846 4.590156 2.148075 41 H 4.899758 7.145570 6.290591 9.775133 6.920369 42 H 7.639172 10.054601 9.629478 13.928096 10.619059 43 H 6.510917 8.775416 8.659514 13.611468 9.864678 44 H 3.387576 5.160658 5.010432 9.858847 6.122922 45 H 2.569568 3.956109 3.547199 8.105875 4.479173 46 H 2.769334 4.791483 4.198205 8.597388 5.102190 47 H 2.685135 4.464755 4.392193 9.447956 5.588136 48 H 3.436934 5.698758 5.407209 10.257775 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070870 9.025887 7.925274 6.718621 27 C 8.702411 9.609339 9.366061 8.152008 7.069657 28 C 10.082514 10.990754 10.724976 9.489972 8.430676 29 C 10.839099 11.846293 11.706753 10.527130 9.387306 30 C 10.316620 11.422718 11.445227 10.360545 9.133040 31 C 8.963099 10.091970 10.173955 9.140529 7.882381 32 H 7.931843 8.370365 8.093457 7.335463 6.839723 33 H 9.088246 10.046381 10.106957 9.216676 8.168182 34 H 5.105172 5.995856 5.839341 4.726831 3.539157 35 H 6.797049 8.065456 8.393852 7.543034 6.170828 36 H 2.929234 4.246295 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263828 9.056510 8.681622 7.414660 6.433206 42 H 11.915814 12.912270 12.744347 11.544296 10.425923 43 H 11.040891 12.199071 12.305152 11.267147 10.007153 44 H 7.076829 8.229040 8.539985 7.771972 6.543475 45 H 5.409925 6.503108 6.797974 6.086248 4.904917 46 H 6.455305 7.445006 7.325335 6.172301 4.940642 47 H 6.782581 7.941460 8.097250 7.135677 5.821628 48 H 7.837346 8.942423 8.944952 7.838023 6.554881 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626395 5.613574 6.430537 7.190415 7.201380 33 H 3.165453 3.688537 4.093192 4.082795 3.605994 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762652 4.037378 4.989128 5.046222 4.094190 36 H 7.308992 8.318931 9.601064 10.029744 9.215663 37 H 8.331562 9.142589 10.508456 11.151123 10.504488 38 H 10.046164 10.630383 12.013548 12.839054 12.368994 39 H 8.149241 8.192023 9.477457 10.607188 10.581982 40 H 5.905020 6.139414 7.478379 8.484700 8.322875 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739881 3.987943 4.920314 4.975428 4.040137 45 H 3.460999 4.488555 5.708032 6.129172 5.423422 46 H 3.319644 3.649074 4.727869 5.433608 5.217418 47 H 4.007885 4.724290 5.633904 5.957102 5.405100 48 H 2.671975 3.194759 3.927393 4.236594 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466941 0.000000 33 H 3.108933 4.161381 0.000000 34 H 4.434602 5.023422 4.981005 0.000000 35 H 2.827889 7.126653 4.780264 3.483906 0.000000 36 H 7.860889 8.795371 8.574494 5.230629 5.211471 37 H 9.129061 8.392964 9.261709 5.632961 6.806451 38 H 11.022822 9.123060 10.880935 7.018064 8.931553 39 H 9.437771 7.381989 9.493318 5.012854 8.081815 40 H 7.130783 6.479143 7.590540 2.756848 5.632934 41 H 3.363414 5.279341 4.251668 3.182733 4.521266 42 H 3.383811 7.968795 4.847142 6.933352 6.052400 43 H 2.132495 7.987174 4.103332 6.554122 4.562689 44 H 2.799984 5.158773 2.678024 3.644722 2.561336 45 H 4.098935 4.602310 3.784077 2.559273 3.028772 46 H 4.242245 7.414981 6.258910 2.653848 3.060114 47 H 4.428868 8.596085 6.840325 3.882049 2.514176 48 H 3.069540 7.887984 5.750309 3.754830 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708595 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815278 10.099916 7.352045 5.457001 42 H 11.091012 12.233379 13.910219 11.583347 9.503062 43 H 9.723144 11.144942 13.113475 11.541417 9.239368 44 H 6.056316 7.087391 9.032888 8.286843 6.107790 45 H 4.864576 5.513147 7.318949 6.656116 4.598708 46 H 5.799040 6.885497 8.468980 6.399567 4.061876 47 H 5.351723 6.963005 8.869581 7.555368 5.164393 48 H 6.691921 8.110872 9.929650 8.105676 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478709 5.974534 4.513838 0.000000 45 H 4.571386 7.186932 6.069478 1.770137 0.000000 46 H 3.490850 6.387332 6.050785 4.763299 4.411521 47 H 4.893553 6.870218 5.983302 4.909174 4.829092 48 H 3.557936 5.131661 4.545017 4.417846 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518247523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000011 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000044 0.000000688 0.000000249 2 9 0.000000346 0.000001123 0.000000641 3 9 -0.000000345 0.000000400 -0.000000084 4 8 -0.000000128 -0.000000029 -0.000000103 5 7 0.000000647 -0.000000343 0.000000379 6 7 0.000000638 -0.000000434 0.000000359 7 7 0.000001237 -0.000000630 0.000000468 8 7 -0.000000195 0.000000109 -0.000000138 9 7 -0.000000455 -0.000002108 -0.000001114 10 6 0.000000863 -0.000000687 0.000000158 11 6 0.000000919 -0.000000059 0.000000604 12 6 0.000000526 0.000000165 0.000000383 13 6 0.000000010 0.000000384 0.000000160 14 6 -0.000000177 0.000000662 0.000000157 15 6 -0.000000617 0.000000823 -0.000000055 16 6 -0.000000120 0.000000408 0.000000090 17 6 -0.000000095 0.000000231 0.000000032 18 6 -0.000000192 -0.000000074 -0.000000120 19 6 -0.000000471 -0.000001739 -0.000001004 20 6 -0.000000227 -0.000000503 -0.000000352 21 6 -0.000000107 -0.000000697 -0.000000300 22 6 -0.000000120 -0.000001111 -0.000000543 23 6 -0.000000334 -0.000001348 -0.000000721 24 6 -0.000000488 -0.000001167 -0.000000728 25 6 -0.000000403 -0.000000758 -0.000000583 26 6 0.000000056 0.000000535 0.000000228 27 6 -0.000000172 0.000000385 0.000000054 28 6 -0.000000214 0.000000590 0.000000128 29 6 -0.000000021 0.000000946 0.000000346 30 6 0.000000140 0.000001138 0.000000541 31 6 0.000000161 0.000000935 0.000000481 32 1 0.000000958 -0.000001136 0.000000185 33 1 0.000000893 0.000000211 0.000000595 34 1 -0.000000172 -0.000000131 -0.000000169 35 1 -0.000000012 0.000000934 0.000000361 36 1 -0.000000044 0.000000235 0.000000067 37 1 0.000000056 -0.000000506 -0.000000167 38 1 -0.000000062 -0.000001230 -0.000000525 39 1 -0.000000649 -0.000001343 -0.000000943 40 1 -0.000000537 -0.000000615 -0.000000583 41 1 -0.000000286 0.000000093 -0.000000148 42 1 -0.000000055 0.000001107 0.000000397 43 1 0.000000275 0.000001428 0.000000735 44 1 0.000000652 0.000000463 0.000000591 45 1 0.000000523 0.000000044 0.000000332 46 1 -0.000000762 0.000000552 -0.000000269 47 1 -0.000000758 0.000001042 -0.000000071 48 1 -0.000000638 0.000001015 -0.000000002 ------------------------------------------------------------------- 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 0.000000172 RMS 0.000000042 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= 3.64D-12 DEPred=-6.95D-11 R=-5.24D-02 Trust test=-5.24D-02 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00222 0.00271 0.00304 0.00393 0.00674 Eigenvalues --- 0.00863 0.01004 0.01460 0.01516 0.01642 Eigenvalues --- 0.01818 0.01900 0.02032 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02224 0.02230 Eigenvalues --- 0.02237 0.02241 0.02260 0.02262 0.02269 Eigenvalues --- 0.02285 0.02296 0.02301 0.02340 0.02393 Eigenvalues --- 0.02506 0.02521 0.02572 0.03214 0.04366 Eigenvalues --- 0.04662 0.04950 0.05182 0.05445 0.05535 Eigenvalues --- 0.05612 0.05998 0.06681 0.06741 0.07168 Eigenvalues --- 0.07304 0.08428 0.08549 0.09537 0.12736 Eigenvalues --- 0.15262 0.15733 0.15845 0.15982 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16088 0.16244 0.17272 0.17432 Eigenvalues --- 0.18787 0.19340 0.21143 0.22027 0.22184 Eigenvalues --- 0.22553 0.23025 0.23302 0.23327 0.23703 Eigenvalues --- 0.24174 0.24516 0.24815 0.24953 0.25000 Eigenvalues --- 0.25153 0.25239 0.25674 0.25865 0.26775 Eigenvalues --- 0.27560 0.29220 0.29607 0.30203 0.30677 Eigenvalues --- 0.31993 0.33030 0.34012 0.34542 0.34667 Eigenvalues --- 0.34709 0.34865 0.34940 0.35091 0.35485 Eigenvalues --- 0.35533 0.35571 0.35595 0.35607 0.35688 Eigenvalues --- 0.35824 0.35941 0.36024 0.36275 0.36335 Eigenvalues --- 0.38605 0.40497 0.40728 0.42422 0.42771 Eigenvalues --- 0.43310 0.43694 0.46026 0.46115 0.46892 Eigenvalues --- 0.47066 0.47271 0.47278 0.47542 0.47801 Eigenvalues --- 0.48292 0.48639 0.49857 0.51613 0.52280 Eigenvalues --- 0.52670 0.53377 0.54006 0.55912 0.60000 Eigenvalues --- 0.64688 0.66966 1.30942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.81066175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75830 0.24170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 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0.00000 0.00050 D115 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.195658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926428 6.673649 2 9 0 -1.989255 10.819228 2.821697 3 9 0 2.367743 9.376061 -0.054746 4 8 0 1.084467 8.418394 4.470007 5 7 0 1.125842 11.197513 5.089246 6 7 0 2.143285 10.918498 5.935538 7 7 0 2.702129 12.623074 4.566772 8 7 0 -0.492354 7.381518 6.489986 9 7 0 3.769319 4.254695 11.990093 10 6 0 3.060304 11.796614 5.583570 11 6 0 1.480221 12.213067 4.284112 12 6 0 -0.101817 10.427949 5.115925 13 6 0 -0.055078 9.191354 4.179726 14 6 0 -1.351196 8.339271 4.373894 15 6 0 -1.368971 7.117941 3.443985 16 6 0 -1.478359 7.879578 5.803360 17 6 0 -2.193859 7.228665 8.034164 18 6 0 -0.874543 7.012727 7.765493 19 6 0 2.985397 4.722497 11.278610 20 6 0 0.121011 6.429807 8.682266 21 6 0 -0.114480 6.371330 10.060179 22 6 0 0.818205 5.810018 10.914150 23 6 0 2.013888 5.301840 10.397244 24 6 0 2.264419 5.361878 9.023768 25 6 0 1.322481 5.922366 8.177978 26 6 0 0.069847 9.649357 2.730014 27 6 0 1.179016 9.294908 1.966263 28 6 0 1.283483 9.734327 0.658424 29 6 0 0.320695 10.524814 0.057917 30 6 0 -0.791105 10.885667 0.808391 31 6 0 -0.892895 10.445732 2.114711 32 1 0 4.018856 11.847994 6.080790 33 1 0 0.825165 12.618361 3.526585 34 1 0 0.912723 7.973410 5.322991 35 1 0 -2.207694 8.974793 4.140694 36 1 0 -2.744125 7.002873 8.934774 37 1 0 -1.027575 6.782089 10.475292 38 1 0 0.628860 5.770793 11.980398 39 1 0 3.191697 4.967698 8.624611 40 1 0 1.511250 5.963550 7.112532 41 1 0 1.954026 8.677461 2.398989 42 1 0 0.441067 10.847326 -0.969028 43 1 0 -1.579569 11.502626 0.394539 44 1 0 -0.929748 11.081044 4.841417 45 1 0 -0.239984 10.104679 6.146914 46 1 0 -0.486850 6.499188 3.616891 47 1 0 -2.259960 6.514116 3.627454 48 1 0 -1.377266 7.427893 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917681 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647827 4.234229 4.799720 0.000000 5 N 5.482010 3.871525 5.596486 2.847572 0.000000 6 N 5.977089 5.175301 6.189748 3.085351 1.352498 7 N 7.665644 5.320548 5.658033 4.506165 2.188581 8 N 2.551363 5.245465 7.415650 2.764379 4.375208 9 N 9.342028 12.661507 13.163242 9.005361 10.139644 10 C 7.254557 5.837916 6.174894 4.068946 2.084567 11 C 6.630350 4.014811 5.259466 3.819780 1.343569 12 C 4.117883 2.996499 5.825893 2.421319 1.449167 13 C 4.045193 2.869714 4.882103 1.407228 2.499294 14 C 2.847111 2.994432 5.875227 2.438842 3.849285 15 C 3.697781 3.804144 5.594932 2.960280 5.057062 16 C 1.734572 4.218160 7.165847 2.938746 4.277910 17 C 1.718390 6.332758 9.531526 4.986591 5.953545 18 C 2.540040 6.338229 8.789420 4.083362 5.355023 19 C 8.187417 11.551479 12.267115 7.976858 9.148333 20 C 3.984813 7.620139 9.490184 4.756664 6.053965 21 C 4.699688 8.700241 10.839813 6.072723 7.038509 22 C 6.072294 9.922793 11.637629 6.957119 7.940356 23 C 6.758201 10.190958 11.223572 6.760833 7.982632 24 C 6.291556 9.292045 9.926921 5.609930 7.129618 25 C 4.977352 7.977255 8.988789 4.476143 6.116053 26 C 5.273572 2.370001 3.620760 2.360571 3.012953 27 C 6.427566 3.618461 2.346089 2.654421 3.657287 28 C 7.590276 4.070328 1.346323 4.037258 4.668827 29 C 7.835903 3.614004 2.350049 4.948422 5.139558 30 C 6.923957 2.343795 3.605861 4.797149 4.700814 31 C 5.610595 1.356957 4.059864 3.683406 3.672646 32 H 8.042833 6.912123 6.817729 4.792433 3.126630 33 H 6.810496 3.413899 5.071290 4.312424 2.133337 34 H 4.118831 4.772486 5.744960 0.977286 3.239583 35 H 2.847528 2.278027 6.220720 3.355049 4.117365 36 H 2.453644 7.245972 10.610122 6.049460 6.881841 37 H 4.423396 8.706367 11.363915 6.572797 7.289901 38 H 6.768922 10.780679 12.683310 7.976424 8.785457 39 H 7.115221 9.734293 9.769534 5.797280 7.455008 40 H 4.919301 7.364944 7.984277 3.631989 5.624642 41 H 6.569807 4.507250 2.584573 2.261054 3.778099 42 H 8.867507 4.502982 2.590871 5.991392 6.106901 43 H 7.360179 2.554598 4.506152 5.763593 5.427026 44 H 4.183815 2.295730 6.144333 3.359273 2.073748 45 H 3.538270 3.824604 6.766957 2.722084 2.044120 46 H 4.193682 4.642445 5.468640 2.623013 5.181010 47 H 3.433601 4.388225 6.570005 3.939716 5.961099 48 H 4.592881 3.472092 4.882122 3.366828 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445698 6.432525 0.000000 9 N 9.149202 11.237186 7.628241 0.000000 10 C 1.317532 1.358382 5.738992 9.921027 0.000000 11 C 2.200630 1.319493 5.665756 11.311844 2.087746 12 C 2.439853 3.603090 3.364714 10.017432 3.477203 13 C 3.301318 4.419129 2.967156 9.999923 4.296947 14 C 4.615468 5.900646 2.476438 10.045393 5.733922 15 C 5.743519 6.938371 3.180574 10.374785 6.788687 16 C 4.729568 6.442545 1.300663 8.885582 5.999245 17 C 6.068765 8.068033 2.302818 7.749411 7.380907 18 C 5.264130 7.382438 1.381664 6.857073 6.567296 19 C 8.224840 10.370541 6.488148 1.157403 9.081972 20 C 5.637593 7.871214 2.467400 5.383585 6.858861 21 C 6.541170 8.786074 3.729550 4.825828 7.717058 22 C 7.255273 9.500322 4.874465 3.505105 8.323546 23 C 7.174288 9.384484 5.086548 2.591375 8.151597 24 C 6.358291 8.531200 4.254268 3.505662 7.339906 25 C 5.537472 7.735873 2.876121 4.827045 6.652651 26 C 4.023089 4.375566 4.426799 11.337440 4.657931 27 C 4.395565 4.489900 5.188314 11.514798 4.783584 28 C 5.476262 5.062864 6.534249 12.830139 5.627359 29 C 6.166299 5.513955 7.205058 13.913454 6.297282 30 C 5.907568 5.417259 6.681978 13.776709 6.202056 31 C 4.903123 4.865965 5.356573 12.553420 5.430068 32 H 2.098292 2.150992 6.361436 9.624985 1.081060 33 H 3.229555 2.145928 6.159718 12.257647 3.146792 34 H 3.250083 5.039169 1.920014 8.151027 4.392823 35 H 5.092197 6.131710 3.316639 10.936960 6.147875 36 H 6.943653 8.962577 3.345271 7.701455 8.240262 37 H 6.911845 9.107052 4.065519 5.629613 8.110805 38 H 8.082864 10.306020 5.830625 3.487281 9.118215 39 H 6.613796 8.678163 4.894423 3.488337 7.476582 40 H 5.131890 7.228302 2.532316 5.640006 6.225908 41 H 4.191091 4.563640 4.939686 10.716596 4.592877 42 H 7.111655 6.237850 8.277680 14.915726 7.120259 43 H 6.701008 6.082423 7.437744 14.683323 6.967129 44 H 3.266046 3.955227 4.073768 10.944580 4.121085 45 H 2.527242 4.182725 2.756265 9.189101 3.751252 46 H 5.641280 6.969494 3.005530 9.657289 6.671795 47 H 6.641867 7.926161 3.474321 10.554189 7.748315 48 H 6.090537 6.952416 4.187091 11.338864 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390986 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897798 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976849 2.526395 1.506938 2.481673 17 C 7.239200 4.809176 4.825269 3.916772 4.665023 18 C 6.686439 4.391020 4.275005 3.672855 4.350972 19 C 10.358436 8.947723 8.922406 8.919764 9.277932 20 C 7.391706 5.362236 5.284886 4.937157 5.489368 21 C 8.368507 6.395464 6.521947 6.142971 6.775337 22 C 9.240926 7.469347 7.586075 7.340189 7.892894 23 C 9.242307 7.658036 7.620135 7.538602 7.942906 24 C 8.367682 6.821685 6.596188 6.599914 6.886164 25 C 7.400000 5.630726 5.345089 5.240328 5.575303 26 C 3.313153 2.515600 1.525463 2.537328 2.998003 27 C 3.738823 3.583948 2.536361 3.621036 3.662662 28 C 4.396415 4.719055 3.806065 4.763657 4.651918 29 C 4.696320 5.076548 4.348405 5.118542 5.091876 30 C 4.359077 4.386283 3.844260 4.417086 4.634225 31 C 3.668985 3.103773 2.557282 3.122680 3.614943 32 H 3.131453 4.464016 5.221946 6.637929 7.639033 33 H 1.080374 2.860630 3.598027 4.874945 5.922472 34 H 4.401820 2.664006 1.930565 2.481928 3.077111 35 H 4.909960 2.738149 2.163835 1.091724 2.153313 36 H 8.162101 5.770316 5.884803 4.952559 5.661541 37 H 8.609023 6.547681 6.810613 6.305284 7.047597 38 H 10.072762 8.327303 8.545086 8.269015 8.869977 39 H 8.617682 7.278217 6.938142 7.076296 7.229254 40 H 6.859839 5.149687 4.633946 4.619284 4.804844 41 H 4.034686 3.830462 2.733424 3.865115 3.816599 42 H 5.526352 6.123501 5.431213 6.168417 6.054687 43 H 4.999582 5.062625 4.689743 5.088638 5.344991 44 H 2.720297 1.089660 2.184906 2.813098 4.225153 45 H 3.297641 1.089280 2.176736 2.737711 4.183424 46 H 6.079718 4.222620 2.784057 2.169344 1.091279 47 H 6.848226 4.710756 3.511996 2.171224 1.091846 48 H 5.884007 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761922 10.288482 6.767380 27 C 4.877306 7.243278 6.561747 10.530420 7.377864 28 C 6.126845 8.530638 7.910411 11.866056 8.755183 29 C 6.576015 8.989332 8.553950 12.910130 9.549259 30 C 5.870145 8.219074 7.962907 12.722897 9.093105 31 C 4.531451 6.861629 6.611898 11.479269 7.764563 32 H 6.785622 7.984466 7.082612 8.880207 7.163632 33 H 5.739860 7.647326 7.230524 11.274092 8.085486 34 H 2.440662 4.189983 3.175382 7.094633 3.780774 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784555 4.022158 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290589 9.775128 6.920366 42 H 7.639173 10.054602 9.629478 13.928093 10.619058 43 H 6.510919 8.775418 8.659516 13.611468 9.864679 44 H 3.387580 5.160662 5.010436 9.858850 6.122926 45 H 2.569568 3.956109 3.547200 8.105878 4.479176 46 H 2.769334 4.791484 4.198205 8.597387 5.102189 47 H 2.685135 4.464756 4.392193 9.447954 5.588135 48 H 3.436934 5.698758 5.407209 10.257774 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031858 9.070868 9.025886 7.925274 6.718621 27 C 8.702408 9.609335 9.366058 8.152006 7.069655 28 C 10.082511 10.990751 10.724973 9.489970 8.430674 29 C 10.839097 11.846291 11.706751 10.527129 9.387305 30 C 10.316619 11.422717 11.445226 10.360545 9.133040 31 C 8.963099 10.091969 10.173955 9.140529 7.882382 32 H 7.931825 8.370346 8.093442 7.335454 6.839715 33 H 9.088244 10.046378 10.106952 9.216671 8.168178 34 H 5.105169 5.995854 5.839340 4.726831 3.539158 35 H 6.797048 8.065456 8.393852 7.543034 6.170828 36 H 2.929235 4.246296 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263824 9.056505 8.681617 7.414657 6.433204 42 H 11.915812 12.912267 12.744345 11.544294 10.425922 43 H 11.040891 12.199071 12.305152 11.267148 10.007154 44 H 7.076831 8.229043 8.539988 7.771977 6.543481 45 H 5.409925 6.503109 6.797978 6.086254 4.904922 46 H 6.455305 7.445006 7.325334 6.172299 4.940640 47 H 6.782581 7.941460 8.097249 7.135675 5.821625 48 H 7.837345 8.942423 8.944951 7.838022 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626400 5.613579 6.430544 7.190424 7.201388 33 H 3.165440 3.688516 4.093171 4.082779 3.605986 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037379 4.989129 5.046224 4.094192 36 H 7.308992 8.318931 9.601064 10.029744 9.215665 37 H 8.331560 9.142585 10.508453 11.151121 10.504487 38 H 10.046162 10.630379 12.013543 12.839051 12.368993 39 H 8.149242 8.192022 9.477455 10.607187 10.581982 40 H 5.905021 6.139414 7.478378 8.484700 8.322876 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739880 3.987942 4.920312 4.975427 4.040136 45 H 3.460999 4.488555 5.708032 6.129172 5.423422 46 H 3.319644 3.649074 4.727868 5.433607 5.217417 47 H 4.007885 4.724291 5.633906 5.957103 5.405101 48 H 2.671975 3.194761 3.927395 4.236595 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466948 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023418 4.980995 0.000000 35 H 2.827891 7.126653 4.780267 3.483905 0.000000 36 H 7.860891 8.795359 8.574500 5.230627 5.211471 37 H 9.129060 8.392944 9.261708 5.632957 6.806450 38 H 11.022821 9.123038 10.880932 7.018061 8.931552 39 H 9.437772 7.381984 9.493312 5.012855 8.081816 40 H 7.130784 6.479141 7.590536 2.756851 5.632935 41 H 3.363414 5.279343 4.251646 3.182732 4.521267 42 H 3.383811 7.968805 4.847126 6.933351 6.052402 43 H 2.132495 7.987183 4.103330 6.554122 4.562691 44 H 2.799984 5.158773 2.678030 3.644723 2.561338 45 H 4.098935 4.602308 3.784080 2.559275 3.028770 46 H 4.242244 7.414980 6.258899 2.653848 3.060114 47 H 4.428868 8.596083 6.840320 3.882048 2.514176 48 H 3.069540 7.887986 5.750301 3.754831 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815273 10.099910 7.352043 5.457000 42 H 11.091013 12.233377 13.910216 11.583345 9.503061 43 H 9.723147 11.144942 13.113474 11.541418 9.239369 44 H 6.056320 7.087392 9.032889 8.286848 6.107797 45 H 4.864575 5.513144 7.318948 6.656124 4.598716 46 H 5.799040 6.885497 8.468980 6.399564 4.061873 47 H 5.351723 6.963006 8.869582 7.555365 5.164389 48 H 6.691922 8.110873 9.929650 8.105674 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478707 5.974532 4.513837 0.000000 45 H 4.571386 7.186932 6.069477 1.770137 0.000000 46 H 3.490850 6.387331 6.050784 4.763301 4.411522 47 H 4.893554 6.870219 5.983302 4.909176 4.829092 48 H 3.557938 5.131662 4.545016 4.417847 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520413525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000003 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2064. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2415 1734. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000711 0.000000261 2 9 0.000000382 0.000001103 0.000000685 3 9 -0.000000346 0.000000395 -0.000000090 4 8 -0.000000131 -0.000000053 -0.000000073 5 7 0.000000715 0.000000019 0.000000507 6 7 0.000000710 -0.000000672 -0.000000064 7 7 0.000001004 -0.000000268 0.000000544 8 7 -0.000000237 0.000000037 -0.000000081 9 7 -0.000000500 -0.000002092 -0.000001147 10 6 0.000001000 -0.000000881 0.000000437 11 6 0.000000771 -0.000000418 0.000000424 12 6 0.000000529 0.000000258 0.000000376 13 6 0.000000050 0.000000349 0.000000142 14 6 -0.000000151 0.000000676 0.000000113 15 6 -0.000000612 0.000000829 -0.000000075 16 6 -0.000000060 0.000000437 0.000000147 17 6 -0.000000040 0.000000232 0.000000040 18 6 -0.000000138 -0.000000057 -0.000000159 19 6 -0.000000335 -0.000001810 -0.000000881 20 6 -0.000000238 -0.000000510 -0.000000371 21 6 -0.000000101 -0.000000686 -0.000000362 22 6 -0.000000226 -0.000001080 -0.000000513 23 6 -0.000000370 -0.000001330 -0.000000771 24 6 -0.000000485 -0.000001144 -0.000000831 25 6 -0.000000464 -0.000000729 -0.000000562 26 6 -0.000000019 0.000000575 0.000000204 27 6 -0.000000189 0.000000385 0.000000059 28 6 -0.000000205 0.000000585 0.000000137 29 6 -0.000000023 0.000000963 0.000000336 30 6 0.000000142 0.000001138 0.000000547 31 6 0.000000187 0.000000889 0.000000495 32 1 0.000001033 -0.000001117 0.000000198 33 1 0.000000947 0.000000222 0.000000695 34 1 -0.000000156 -0.000000149 -0.000000140 35 1 -0.000000025 0.000000947 0.000000352 36 1 -0.000000057 0.000000240 0.000000069 37 1 0.000000062 -0.000000519 -0.000000155 38 1 -0.000000057 -0.000001242 -0.000000508 39 1 -0.000000629 -0.000001348 -0.000000937 40 1 -0.000000521 -0.000000613 -0.000000566 41 1 -0.000000302 0.000000093 -0.000000163 42 1 -0.000000056 0.000001105 0.000000392 43 1 0.000000274 0.000001429 0.000000732 44 1 0.000000623 0.000000451 0.000000580 45 1 0.000000498 0.000000034 0.000000319 46 1 -0.000000763 0.000000556 -0.000000265 47 1 -0.000000761 0.000001043 -0.000000070 48 1 -0.000000637 0.000001016 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 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 0.000000146 RMS 0.000000039 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= 4.55D-12 DEPred=-7.20D-12 R=-6.32D-01 Trust test=-6.32D-01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00199 0.00249 0.00304 0.00407 0.00694 Eigenvalues --- 0.00857 0.01005 0.01459 0.01521 0.01643 Eigenvalues --- 0.01818 0.01898 0.02034 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02242 0.02261 0.02263 0.02269 Eigenvalues --- 0.02285 0.02295 0.02301 0.02341 0.02381 Eigenvalues --- 0.02511 0.02521 0.02578 0.03217 0.04379 Eigenvalues --- 0.04671 0.04959 0.05193 0.05432 0.05532 Eigenvalues --- 0.05611 0.06000 0.06740 0.06768 0.07149 Eigenvalues --- 0.07439 0.08451 0.08556 0.09536 0.12704 Eigenvalues --- 0.15337 0.15746 0.15853 0.15978 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16020 0.16092 0.16242 0.17277 0.17471 Eigenvalues --- 0.18765 0.19386 0.21157 0.22030 0.22230 Eigenvalues --- 0.22635 0.23023 0.23315 0.23384 0.23722 Eigenvalues --- 0.24171 0.24516 0.24809 0.24946 0.24999 Eigenvalues --- 0.25104 0.25291 0.25681 0.25870 0.26599 Eigenvalues --- 0.27627 0.29221 0.29600 0.30253 0.30747 Eigenvalues --- 0.31988 0.33032 0.33993 0.34549 0.34663 Eigenvalues --- 0.34710 0.34869 0.34947 0.35085 0.35484 Eigenvalues --- 0.35534 0.35571 0.35595 0.35607 0.35685 Eigenvalues --- 0.35821 0.35941 0.36028 0.36269 0.36343 Eigenvalues --- 0.38710 0.40562 0.40751 0.42410 0.42776 Eigenvalues --- 0.43325 0.43655 0.46050 0.46121 0.46944 Eigenvalues --- 0.47078 0.47230 0.47278 0.47569 0.47892 Eigenvalues --- 0.48311 0.48655 0.49866 0.51586 0.52255 Eigenvalues --- 0.52688 0.53350 0.54000 0.55935 0.60061 Eigenvalues --- 0.64658 0.66963 1.30873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.18430683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98996000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A41 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11455 D5 1.27100 -0.00000 0.00000 -0.00001 -0.00001 1.27098 D6 -0.83645 -0.00000 0.00000 -0.00001 -0.00001 -0.83646 D7 -2.93527 0.00000 0.00000 -0.00001 -0.00001 -2.93528 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11824 0.00000 0.00000 0.00001 0.00001 3.11825 D10 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00060 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 0.000115 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.414491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926405 6.673639 2 9 0 -1.989240 10.819243 2.821713 3 9 0 2.367727 9.376046 -0.054760 4 8 0 1.084468 8.418375 4.469997 5 7 0 1.125859 11.197502 5.089241 6 7 0 2.143325 10.918465 5.935497 7 7 0 2.702122 12.623093 4.566777 8 7 0 -0.492353 7.381519 6.489987 9 7 0 3.769317 4.254724 11.990114 10 6 0 3.060328 11.796601 5.583538 11 6 0 1.480211 12.213084 4.284130 12 6 0 -0.101798 10.427937 5.115930 13 6 0 -0.055072 9.191346 4.179724 14 6 0 -1.351196 8.339273 4.373893 15 6 0 -1.368985 7.117947 3.443979 16 6 0 -1.478359 7.879573 5.803358 17 6 0 -2.193866 7.228643 8.034155 18 6 0 -0.874547 7.012719 7.765491 19 6 0 2.985395 4.722520 11.278626 20 6 0 0.121008 6.429806 8.682268 21 6 0 -0.114500 6.371307 10.060177 22 6 0 0.818186 5.810002 10.914153 23 6 0 2.013885 5.301855 10.397255 24 6 0 2.264432 5.361915 9.023783 25 6 0 1.322494 5.922395 8.177989 26 6 0 0.069850 9.649355 2.730014 27 6 0 1.179012 9.294899 1.966256 28 6 0 1.283474 9.734320 0.658417 29 6 0 0.320690 10.524817 0.057918 30 6 0 -0.791102 10.885678 0.808400 31 6 0 -0.892888 10.445740 2.114719 32 1 0 4.018892 11.847973 6.080737 33 1 0 0.825134 12.618398 3.526633 34 1 0 0.912726 7.973397 5.322984 35 1 0 -2.207690 8.974803 4.140699 36 1 0 -2.744136 7.002842 8.934760 37 1 0 -1.027608 6.782042 10.475284 38 1 0 0.628828 5.770759 11.980398 39 1 0 3.191723 4.967759 8.624632 40 1 0 1.511276 5.963595 7.112545 41 1 0 1.954017 8.677442 2.398975 42 1 0 0.441059 10.847331 -0.969027 43 1 0 -1.579563 11.502645 0.394554 44 1 0 -0.929732 11.081035 4.841432 45 1 0 -0.239957 10.104663 6.146918 46 1 0 -0.486868 6.499186 3.616879 47 1 0 -2.259978 6.514128 3.627450 48 1 0 -1.377281 7.427904 2.397731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917688 0.000000 3 F 8.714956 5.416649 0.000000 4 O 4.647833 4.234228 4.799720 0.000000 5 N 5.482033 3.871512 5.596489 2.847581 0.000000 6 N 5.977127 5.175288 6.189717 3.085340 1.352498 7 N 7.665665 5.320527 5.658068 4.506198 2.188581 8 N 2.551364 5.245460 7.415653 2.764380 4.375205 9 N 9.342028 12.661496 13.163259 9.005363 10.139629 10 C 7.254591 5.837898 6.174884 4.068957 2.084567 11 C 6.630363 4.014792 5.259510 3.819813 1.343568 12 C 4.117901 2.996496 5.825896 2.421321 1.449167 13 C 4.045201 2.869713 4.882103 1.407228 2.499296 14 C 2.847110 2.994432 5.875224 2.438842 3.849285 15 C 3.697768 3.804146 5.594927 2.960279 5.057064 16 C 1.734572 4.218159 7.165846 2.938748 4.277915 17 C 1.718390 6.332759 9.531528 4.986598 5.953564 18 C 2.540040 6.338226 8.789424 4.083367 5.355030 19 C 8.187417 11.551468 12.267130 7.976861 9.148320 20 C 3.984813 7.620132 9.490192 4.756668 6.053965 21 C 4.699686 8.700239 10.839828 6.072736 7.038526 22 C 6.072293 9.922789 11.637646 6.957131 7.940366 23 C 6.758201 10.190949 11.223585 6.760837 7.982622 24 C 6.291558 9.292031 9.926927 5.609923 7.129590 25 C 4.977353 7.977243 8.988792 4.476134 6.116027 26 C 5.273576 2.370001 3.620760 2.360572 3.012950 27 C 6.427568 3.618460 2.346089 2.654421 3.657289 28 C 7.590275 4.070328 1.346323 4.037258 4.668827 29 C 7.835903 3.614004 2.350049 4.948423 5.139553 30 C 6.923958 2.343796 3.605862 4.797149 4.700806 31 C 5.610599 1.356958 4.059864 3.683406 3.672638 32 H 8.042874 6.912104 6.817704 4.792438 3.126630 33 H 6.810497 3.413879 5.071373 4.312468 2.133337 34 H 4.118839 4.772485 5.744962 0.977286 3.239585 35 H 2.847529 2.278027 6.220717 3.355048 4.117362 36 H 2.453643 7.245974 10.610124 6.049467 6.881864 37 H 4.423393 8.706371 11.363934 6.572817 7.289936 38 H 6.768920 10.780677 12.683332 7.976441 8.785478 39 H 7.115223 9.734276 9.769535 5.797264 7.454963 40 H 4.919305 7.364929 7.984272 3.631965 5.624596 41 H 6.569808 4.507250 2.584573 2.261054 3.778105 42 H 8.867505 4.502982 2.590871 5.991392 6.106897 43 H 7.360179 2.554598 4.506152 5.763594 5.427016 44 H 4.183825 2.295727 6.144341 3.359273 2.073747 45 H 3.538297 3.824605 6.766957 2.722082 2.044121 46 H 4.193669 4.642447 5.468636 2.623012 5.181014 47 H 3.433579 4.388226 6.570000 3.939715 5.961100 48 H 4.592869 3.472094 4.882116 3.366827 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445700 6.432535 0.000000 9 N 9.149190 11.237190 7.628242 0.000000 10 C 1.317533 1.358382 5.739002 9.921028 0.000000 11 C 2.200630 1.319493 5.665760 11.311838 2.087747 12 C 2.439855 3.603089 3.364703 10.017410 3.477203 13 C 3.301307 4.419142 2.967154 9.999918 4.296948 14 C 4.615465 5.900653 2.476440 10.045397 5.733926 15 C 5.743511 6.938387 3.180584 10.374806 6.788691 16 C 4.729579 6.442556 1.300663 8.885583 5.999259 17 C 6.068804 8.068055 2.302818 7.749410 7.380943 18 C 5.264151 7.382454 1.381664 6.857073 6.567320 19 C 8.224831 10.370546 6.488149 1.157403 9.081975 20 C 5.637604 7.871228 2.467401 5.383585 6.858879 21 C 6.541208 8.786105 3.729552 4.825827 7.717101 22 C 7.255302 9.500348 4.874467 3.505105 8.323583 23 C 7.174284 9.384491 5.086549 2.591375 8.151604 24 C 6.358257 8.531189 4.254268 3.505662 7.339886 25 C 5.537441 7.735863 2.876120 4.827045 6.652634 26 C 4.023066 4.375577 4.426799 11.337440 4.657920 27 C 4.395538 4.489928 5.188316 11.514807 4.783576 28 C 5.476232 5.062889 6.534251 12.830149 5.627346 29 C 6.166271 5.513963 7.205058 13.913460 6.297263 30 C 5.907544 5.417253 6.681977 13.776709 6.202035 31 C 4.903102 4.865959 5.356571 12.553416 5.430051 32 H 2.098292 2.150993 6.361448 9.624990 1.081060 33 H 3.229555 2.145928 6.159719 12.257641 3.146792 34 H 3.250073 5.039192 1.920017 8.151028 4.392832 35 H 5.092196 6.131706 3.316638 10.936959 6.147873 36 H 6.943700 8.962602 3.345271 7.701455 8.240305 37 H 6.911909 9.107098 4.065521 5.629612 8.110870 38 H 8.082908 10.306057 5.830627 3.487280 9.118267 39 H 6.613735 8.678135 4.894422 3.488338 7.476537 40 H 5.131829 7.228275 2.532314 5.640006 6.225864 41 H 4.191064 4.563681 4.939689 10.716609 4.592877 42 H 7.111627 6.237857 8.277681 14.915733 7.120238 43 H 6.700986 6.082407 7.437742 14.683320 6.967105 44 H 3.266051 3.955217 4.073751 10.944552 4.121084 45 H 2.527254 4.182723 2.756249 9.189070 3.751258 46 H 5.641271 6.969519 3.005543 9.657317 6.671803 47 H 6.641863 7.926173 3.474332 10.554215 7.748320 48 H 6.090524 6.952430 4.187100 11.338886 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526142 0.000000 13 C 3.391002 1.551715 0.000000 14 C 4.799098 2.544431 1.563224 0.000000 15 C 5.897812 3.918828 2.562551 1.535152 0.000000 16 C 5.462646 2.976850 2.526396 1.506938 2.481673 17 C 7.239211 4.809186 4.825275 3.916772 4.665018 18 C 6.686445 4.391017 4.275006 3.672856 4.350977 19 C 10.358431 8.947702 8.922402 8.919768 9.277952 20 C 7.391709 5.362226 5.284885 4.937159 5.489379 21 C 8.368523 6.395467 6.521953 6.142974 6.775343 22 C 9.240938 7.469343 7.586079 7.340192 7.892904 23 C 9.242305 7.658018 7.620132 7.538605 7.942924 24 C 8.367666 6.821653 6.596177 6.599917 6.886187 25 C 7.399985 5.630695 5.345077 5.240330 5.575325 26 C 3.313171 2.515601 1.525463 2.537327 2.998002 27 C 3.738860 3.583950 2.536361 3.621034 3.662659 28 C 4.396450 4.719057 3.806065 4.763655 4.651914 29 C 4.696339 5.076550 4.348405 5.118539 5.091873 30 C 4.359080 4.386283 3.844260 4.417084 4.634223 31 C 3.668985 3.103773 2.557282 3.122679 3.614942 32 H 3.131453 4.464017 5.221943 6.637931 7.639034 33 H 1.080374 2.860627 3.598052 4.874954 5.922495 34 H 4.401841 2.664001 1.930564 2.481931 3.077119 35 H 4.909954 2.738147 2.163834 1.091724 2.153313 36 H 8.162113 5.770329 5.884810 4.952559 5.661534 37 H 8.609051 6.547698 6.810627 6.305287 7.047596 38 H 10.072782 8.327307 8.545095 8.269019 8.869984 39 H 8.617654 7.278174 6.938124 7.076298 7.229283 40 H 6.859811 5.149643 4.633924 4.619286 4.804873 41 H 4.034733 3.830464 2.733424 3.865113 3.816596 42 H 5.526372 6.123503 5.431213 6.168414 6.054683 43 H 4.999575 5.062625 4.689743 5.088636 5.344989 44 H 2.720284 1.089660 2.184905 2.813092 4.225149 45 H 3.297635 1.089280 2.176736 2.737712 4.183425 46 H 6.079742 4.222619 2.784056 2.169343 1.091279 47 H 6.848237 4.710755 3.511996 2.171224 1.091846 48 H 5.884022 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737613 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027137 2.500933 3.716512 1.399113 22 C 5.973062 4.402203 3.771730 2.451989 2.418993 23 C 6.320150 5.196338 4.265710 1.433971 2.792211 24 C 5.542403 4.933605 3.763196 2.452128 2.418945 25 C 4.161033 3.753900 2.487157 3.717377 1.398332 26 C 3.869693 6.254452 5.761923 10.288483 6.767381 27 C 4.877306 7.243281 6.561751 10.530428 7.377869 28 C 6.126844 8.530640 7.910415 11.866066 8.755188 29 C 6.576014 8.989332 8.553952 12.910135 9.549261 30 C 5.870144 8.219075 7.962907 12.722896 9.093104 31 C 4.531451 6.861631 6.611898 11.479265 7.764562 32 H 6.785639 7.984511 7.082642 8.880216 7.163658 33 H 5.739862 7.647324 7.230523 11.274086 8.085483 34 H 2.440666 4.189991 3.175387 7.094634 3.780778 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742029 2.723898 4.581613 2.158308 38 H 6.858802 5.066149 4.644141 2.672956 3.401454 39 H 6.184490 5.870675 4.631904 2.673275 3.401499 40 H 3.784555 4.022162 2.686847 4.590156 2.148075 41 H 4.899758 7.145573 6.290594 9.775140 6.920374 42 H 7.639172 10.054602 9.629479 13.928100 10.619061 43 H 6.510917 8.775418 8.659514 13.611464 9.864676 44 H 3.387572 5.160662 5.010424 9.858823 6.122908 45 H 2.569571 3.956123 3.547196 8.105849 4.479159 46 H 2.769334 4.791479 4.198212 8.597413 5.102204 47 H 2.685134 4.464746 4.392197 9.447978 5.588147 48 H 3.436934 5.698753 5.407214 10.257794 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384469 0.000000 26 C 8.031866 9.070875 9.025886 7.925267 6.718614 27 C 8.702420 9.609348 9.366065 8.152005 7.069653 28 C 10.082523 10.990764 10.724981 9.489971 8.430673 29 C 10.839106 11.846299 11.706756 10.527128 9.387302 30 C 10.316624 11.422721 11.445226 10.360539 9.133034 31 C 8.963102 10.091971 10.173952 9.140521 7.882374 32 H 7.931881 8.370395 8.093457 7.335434 6.839700 33 H 9.088248 10.046380 10.106947 9.216658 8.168166 34 H 5.105182 5.995864 5.839342 4.726823 3.539148 35 H 6.797047 8.065455 8.393851 7.543033 6.170827 36 H 2.929230 4.246293 5.260325 5.271274 4.275225 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263840 9.056522 8.681628 7.414659 6.433204 42 H 11.915821 12.912276 12.744350 11.544295 10.425921 43 H 11.040892 12.199071 12.305149 11.267141 10.007147 44 H 7.076824 8.229030 8.539963 7.771941 6.543447 45 H 5.409925 6.503100 6.797951 6.086212 4.904882 46 H 6.455315 7.445021 7.325358 6.172329 4.940668 47 H 6.782585 7.941469 8.097270 7.135706 5.821654 48 H 7.837352 8.942434 8.944969 7.838045 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626384 5.613561 6.430520 7.190395 7.201361 33 H 3.165481 3.688585 4.093244 4.082833 3.606013 34 H 3.200433 3.617306 4.999649 5.880575 5.636123 35 H 2.762651 4.037377 4.989126 5.046221 4.094189 36 H 7.308996 8.318934 9.601066 10.029745 9.215666 37 H 8.331573 9.142603 10.508469 11.151133 10.504495 38 H 10.046172 10.630395 12.013560 12.839063 12.368999 39 H 8.149230 8.192016 9.477452 10.607182 10.581973 40 H 5.905007 6.139403 7.478371 8.484692 8.322866 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867056 3.375438 2.163431 1.083322 44 H 2.739883 3.987947 4.920319 4.975434 4.040141 45 H 3.460999 4.488555 5.708032 6.129173 5.423423 46 H 3.319643 3.649071 4.727865 5.433604 5.217416 47 H 4.007884 4.724288 5.633901 5.957098 5.405098 48 H 2.671974 3.194757 3.927390 4.236590 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466927 0.000000 33 H 3.108946 4.161381 0.000000 34 H 4.434602 5.023424 4.981022 0.000000 35 H 2.827889 7.126652 4.780259 3.483907 0.000000 36 H 7.860893 8.795413 8.574497 5.230636 5.211471 37 H 9.129068 8.393024 9.261720 5.632976 6.806450 38 H 11.022826 9.123106 10.880939 7.018075 8.931551 39 H 9.437759 7.381934 9.493293 5.012840 8.081814 40 H 7.130771 6.479094 7.590517 2.756826 5.632934 41 H 3.363413 5.279332 4.251720 3.182735 4.521265 42 H 3.383811 7.968773 4.847180 6.933352 6.052399 43 H 2.132495 7.987154 4.103339 6.554122 4.562689 44 H 2.799987 5.158774 2.678010 3.644716 2.561331 45 H 4.098937 4.602315 3.784069 2.559265 3.028773 46 H 4.242243 7.414984 6.258934 2.653857 3.060114 47 H 4.428867 8.596087 6.840335 3.882056 2.514176 48 H 3.069539 7.887980 5.750329 3.754837 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316989 0.000000 38 H 4.708591 2.455981 0.000000 39 H 6.282688 4.951695 4.298186 0.000000 40 H 4.744369 4.292295 4.950948 2.470223 0.000000 41 H 8.221522 8.815294 10.099931 7.352039 5.456989 42 H 11.091013 12.233389 13.910228 11.583342 9.503055 43 H 9.723146 11.144948 13.113477 11.541408 9.239359 44 H 6.056323 7.087398 9.032883 8.286804 6.107754 45 H 4.864593 5.513162 7.318948 6.656071 4.598662 46 H 5.799033 6.885501 8.468992 6.399601 4.061910 47 H 5.351710 6.962999 8.869585 7.555404 5.164429 48 H 6.691914 8.110873 9.929658 8.105702 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478713 5.974540 4.513841 0.000000 45 H 4.571385 7.186933 6.069480 1.770136 0.000000 46 H 3.490847 6.387327 6.050782 4.763297 4.411521 47 H 4.893550 6.870214 5.983300 4.909170 4.829093 48 H 3.557934 5.131657 4.545014 4.417844 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514248981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000005 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1333 708. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 0.000000735 0.000000216 2 9 0.000000330 0.000001111 0.000000600 3 9 -0.000000300 0.000000416 -0.000000115 4 8 -0.000000129 -0.000000101 -0.000000021 5 7 0.000000643 -0.000000361 -0.000000016 6 7 0.000000573 -0.000000027 0.000000911 7 7 0.000001277 -0.000000823 0.000000241 8 7 -0.000000260 0.000000107 -0.000000301 9 7 -0.000000417 -0.000002145 -0.000001098 10 6 0.000000867 -0.000000897 0.000000079 11 6 0.000000984 0.000000211 0.000000830 12 6 0.000000421 -0.000000263 0.000000349 13 6 -0.000000047 0.000000718 0.000000047 14 6 -0.000000234 0.000000455 0.000000315 15 6 -0.000000536 0.000000907 -0.000000010 16 6 -0.000000215 0.000000478 -0.000000026 17 6 -0.000000280 0.000000340 0.000000067 18 6 -0.000000164 -0.000000102 -0.000000143 19 6 -0.000000732 -0.000001583 -0.000001230 20 6 -0.000000196 -0.000000523 -0.000000275 21 6 -0.000000058 -0.000000698 -0.000000215 22 6 0.000000235 -0.000001219 -0.000000667 23 6 -0.000000407 -0.000001324 -0.000000642 24 6 -0.000000581 -0.000001204 -0.000000494 25 6 -0.000000234 -0.000000885 -0.000000565 26 6 0.000000009 0.000000490 0.000000295 27 6 -0.000000159 0.000000411 0.000000026 28 6 -0.000000273 0.000000565 0.000000284 29 6 -0.000000028 0.000000984 0.000000287 30 6 0.000000168 0.000001112 0.000000510 31 6 0.000000236 0.000000888 0.000000600 32 1 0.000000944 -0.000001092 0.000000167 33 1 0.000000900 0.000000192 0.000000561 34 1 -0.000000126 -0.000000133 -0.000000216 35 1 -0.000000041 0.000000913 0.000000355 36 1 -0.000000011 0.000000228 0.000000096 37 1 0.000000032 -0.000000439 -0.000000155 38 1 -0.000000058 -0.000001180 -0.000000569 39 1 -0.000000700 -0.000001380 -0.000000958 40 1 -0.000000576 -0.000000632 -0.000000635 41 1 -0.000000266 0.000000120 -0.000000163 42 1 -0.000000070 0.000001110 0.000000414 43 1 0.000000255 0.000001421 0.000000714 44 1 0.000000700 0.000000510 0.000000583 45 1 0.000000576 0.000000048 0.000000343 46 1 -0.000000803 0.000000540 -0.000000299 47 1 -0.000000769 0.000001014 -0.000000081 48 1 -0.000000634 0.000000985 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002145 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 0.000000523 RMS 0.000000132 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 43 DE= 2.27D-11 DEPred=-1.41D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00299 0.00378 0.00397 0.00662 Eigenvalues --- 0.00870 0.01020 0.01433 0.01537 0.01638 Eigenvalues --- 0.01818 0.01903 0.02055 0.02118 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02237 0.02240 0.02262 0.02264 0.02269 Eigenvalues --- 0.02287 0.02297 0.02303 0.02342 0.02447 Eigenvalues --- 0.02507 0.02517 0.02586 0.03221 0.04371 Eigenvalues --- 0.04672 0.04939 0.05178 0.05433 0.05530 Eigenvalues --- 0.05612 0.06003 0.06632 0.06738 0.07078 Eigenvalues --- 0.07218 0.08404 0.08555 0.09533 0.12725 Eigenvalues --- 0.15166 0.15703 0.15829 0.15978 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16019 0.16085 0.16231 0.17284 0.17349 Eigenvalues --- 0.18777 0.19343 0.21155 0.22022 0.22126 Eigenvalues --- 0.22664 0.23032 0.23255 0.23336 0.23697 Eigenvalues --- 0.24163 0.24533 0.24814 0.24916 0.25000 Eigenvalues --- 0.25064 0.25223 0.25672 0.25870 0.26528 Eigenvalues --- 0.27515 0.29185 0.29588 0.30192 0.30736 Eigenvalues --- 0.31995 0.33034 0.34033 0.34535 0.34657 Eigenvalues --- 0.34706 0.34831 0.34940 0.35099 0.35486 Eigenvalues --- 0.35532 0.35572 0.35595 0.35608 0.35685 Eigenvalues --- 0.35819 0.35942 0.36027 0.36285 0.36351 Eigenvalues --- 0.38552 0.40530 0.40678 0.42486 0.42755 Eigenvalues --- 0.43273 0.43601 0.45999 0.46110 0.46903 Eigenvalues --- 0.47068 0.47231 0.47276 0.47551 0.47782 Eigenvalues --- 0.48300 0.48647 0.49811 0.51567 0.52227 Eigenvalues --- 0.52679 0.53348 0.54002 0.55899 0.59998 Eigenvalues --- 0.64588 0.66960 1.30810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.06036606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28622657D-03 Quartic linear search produced a step of -0.57432. 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 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89731 0.00000 0.00000 -0.00000 0.00000 1.89731 A17 1.85717 -0.00000 -0.00000 0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 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 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.601417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926425 6.673650 2 9 0 -1.989248 10.819229 2.821698 3 9 0 2.367746 9.376051 -0.054745 4 8 0 1.084467 8.418388 4.470008 5 7 0 1.125845 11.197515 5.089240 6 7 0 2.143302 10.918492 5.935514 7 7 0 2.702116 12.623097 4.566772 8 7 0 -0.492354 7.381520 6.489988 9 7 0 3.769317 4.254691 11.990093 10 6 0 3.060309 11.796621 5.583550 11 6 0 1.480207 12.213086 4.284120 12 6 0 -0.101811 10.427947 5.115925 13 6 0 -0.055075 9.191352 4.179727 14 6 0 -1.351196 8.339273 4.373896 15 6 0 -1.368979 7.117945 3.443986 16 6 0 -1.478359 7.879579 5.803362 17 6 0 -2.193860 7.228663 8.034165 18 6 0 -0.874544 7.012727 7.765495 19 6 0 2.985395 4.722494 11.278611 20 6 0 0.121010 6.429806 8.682268 21 6 0 -0.114486 6.371320 10.060179 22 6 0 0.818200 5.810007 10.914150 23 6 0 2.013886 5.301838 10.397245 24 6 0 2.264421 5.361885 9.023770 25 6 0 1.322484 5.922374 8.177981 26 6 0 0.069852 9.649354 2.730015 27 6 0 1.179020 9.294902 1.966265 28 6 0 1.283486 9.734320 0.658425 29 6 0 0.320700 10.524807 0.057918 30 6 0 -0.791100 10.885663 0.808391 31 6 0 -0.892889 10.445730 2.114712 32 1 0 4.018867 11.848000 6.080760 33 1 0 0.825138 12.618389 3.526609 34 1 0 0.912724 7.973408 5.322994 35 1 0 -2.207692 8.974800 4.140698 36 1 0 -2.744128 7.002868 8.934773 37 1 0 -1.027584 6.782071 10.475292 38 1 0 0.628852 5.770774 11.980397 39 1 0 3.191702 4.967712 8.624613 40 1 0 1.511256 5.963565 7.112535 41 1 0 1.954028 8.677454 2.398990 42 1 0 0.441072 10.847318 -0.969029 43 1 0 -1.579563 11.502623 0.394539 44 1 0 -0.929743 11.081041 4.841418 45 1 0 -0.239975 10.104680 6.146915 46 1 0 -0.486860 6.499188 3.616889 47 1 0 -2.259969 6.514123 3.627457 48 1 0 -1.377275 7.427898 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917685 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647827 4.234228 4.799720 0.000000 5 N 5.482019 3.871518 5.596484 2.847579 0.000000 6 N 5.977105 5.175294 6.189726 3.085346 1.352498 7 N 7.665651 5.320537 5.658050 4.506188 2.188581 8 N 2.551363 5.245463 7.415649 2.764377 4.375211 9 N 9.342028 12.661505 13.163239 9.005358 10.139651 10 C 7.254571 5.837906 6.174883 4.068954 2.084567 11 C 6.630353 4.014802 5.259491 3.819804 1.343569 12 C 4.117889 2.996498 5.825893 2.421321 1.449167 13 C 4.045196 2.869713 4.882103 1.407228 2.499295 14 C 2.847111 2.994430 5.875227 2.438842 3.849285 15 C 3.697777 3.804140 5.594933 2.960282 5.057064 16 C 1.734572 4.218159 7.165847 2.938745 4.277914 17 C 1.718390 6.332759 9.531526 4.986591 5.953555 18 C 2.540040 6.338229 8.789419 4.083361 5.355030 19 C 8.187417 11.551477 12.267112 7.976856 9.148340 20 C 3.984813 7.620138 9.490183 4.756663 6.053973 21 C 4.699688 8.700244 10.839814 6.072725 7.038523 22 C 6.072294 9.922795 11.637630 6.957120 7.940369 23 C 6.758201 10.190957 11.223570 6.760831 7.982640 24 C 6.291557 9.292040 9.926915 5.609925 7.129618 25 C 4.977352 7.977251 8.988784 4.476137 6.116052 26 C 5.273574 2.370001 3.620760 2.360571 3.012950 27 C 6.427568 3.618460 2.346089 2.654421 3.657286 28 C 7.590277 4.070328 1.346323 4.037258 4.668823 29 C 7.835905 3.614004 2.350049 4.948422 5.139553 30 C 6.923958 2.343795 3.605861 4.797149 4.700808 31 C 5.610598 1.356957 4.059864 3.683405 3.672641 32 H 8.042851 6.912113 6.817709 4.792439 3.126631 33 H 6.810492 3.413890 5.071340 4.312454 2.133337 34 H 4.118832 4.772486 5.744961 0.977286 3.239587 35 H 2.847529 2.278025 6.220722 3.355049 4.117361 36 H 2.453644 7.245975 10.610122 6.049460 6.881852 37 H 4.423396 8.706373 11.363919 6.572802 7.289921 38 H 6.768922 10.780682 12.683313 7.976427 8.785474 39 H 7.115221 9.734286 9.769525 5.797271 7.455003 40 H 4.919301 7.364936 7.984268 3.631977 5.624633 41 H 6.569808 4.507250 2.584573 2.261054 3.778100 42 H 8.867508 4.502982 2.590871 5.991392 6.106896 43 H 7.360180 2.554598 4.506152 5.763593 5.427020 44 H 4.183818 2.295727 6.144334 3.359273 2.073747 45 H 3.538280 3.824605 6.766956 2.722085 2.044121 46 H 4.193678 4.642441 5.468639 2.623015 5.181015 47 H 3.433593 4.388221 6.570007 3.939717 5.961100 48 H 4.592876 3.472086 4.882125 3.366831 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445705 6.432536 0.000000 9 N 9.149214 11.237208 7.628241 0.000000 10 C 1.317532 1.358382 5.739003 9.921048 0.000000 11 C 2.200630 1.319493 5.665764 11.311857 2.087747 12 C 2.439854 3.603090 3.364713 10.017431 3.477203 13 C 3.301312 4.419138 2.967155 9.999921 4.296948 14 C 4.615467 5.900651 2.476438 10.045394 5.733925 15 C 5.743516 6.938383 3.180577 10.374789 6.788692 16 C 4.729575 6.442552 1.300663 8.885582 5.999253 17 C 6.068785 8.068043 2.302818 7.749411 7.380925 18 C 5.264145 7.382450 1.381664 6.857073 6.567313 19 C 8.224852 10.370562 6.488148 1.157403 9.081993 20 C 5.637608 7.871230 2.467400 5.383585 6.858880 21 C 6.541196 8.786096 3.729551 4.825827 7.717086 22 C 7.255297 9.500344 4.874466 3.505104 8.323575 23 C 7.174301 9.384503 5.086548 2.591374 8.151617 24 C 6.358292 8.531214 4.254267 3.505662 7.339917 25 C 5.537472 7.735884 2.876120 4.827045 6.652660 26 C 4.023074 4.375573 4.426798 11.337437 4.657924 27 C 4.395546 4.489916 5.188313 11.514796 4.783577 28 C 5.476241 5.062877 6.534248 12.830136 5.627348 29 C 6.166280 5.513958 7.205056 13.913452 6.297268 30 C 5.907552 5.417256 6.681976 13.776707 6.202043 31 C 4.903110 4.865962 5.356571 12.553418 5.430058 32 H 2.098292 2.150992 6.361448 9.625012 1.081060 33 H 3.229555 2.145928 6.159723 12.257659 3.146792 34 H 3.250081 5.039187 1.920013 8.151024 4.392832 35 H 5.092195 6.131707 3.316638 10.936959 6.147872 36 H 6.943676 8.962588 3.345271 7.701456 8.240283 37 H 6.911879 9.107076 4.065520 5.629612 8.110839 38 H 8.082894 10.306046 5.830626 3.487281 9.118249 39 H 6.613787 8.678173 4.894422 3.488337 7.476585 40 H 5.131877 7.228307 2.532314 5.640006 6.225906 41 H 4.191071 4.563662 4.939685 10.716593 4.592873 42 H 7.111636 6.237853 8.277679 14.915723 7.120244 43 H 6.700995 6.082414 7.437742 14.683321 6.967114 44 H 3.266049 3.955220 4.073764 10.944578 4.121084 45 H 2.527249 4.182723 2.756264 9.189099 3.751256 46 H 5.641278 6.969513 3.005535 9.657295 6.671804 47 H 6.641867 7.926170 3.474324 10.554194 7.748320 48 H 6.090531 6.952427 4.187094 11.338869 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390998 1.551715 0.000000 14 C 4.799097 2.544431 1.563224 0.000000 15 C 5.897809 3.918828 2.562552 1.535152 0.000000 16 C 5.462645 2.976850 2.526395 1.506938 2.481673 17 C 7.239205 4.809181 4.825271 3.916772 4.665022 18 C 6.686446 4.391021 4.275005 3.672855 4.350974 19 C 10.358449 8.947722 8.922404 8.919764 9.277936 20 C 7.391715 5.362237 5.284885 4.937157 5.489371 21 C 8.368521 6.395470 6.521949 6.142972 6.775338 22 C 9.240940 7.469351 7.586076 7.340190 7.892896 23 C 9.242319 7.658036 7.620134 7.538602 7.942910 24 C 8.367690 6.821679 6.596183 6.599914 6.886170 25 C 7.400006 5.630719 5.345083 5.240327 5.575309 26 C 3.313166 2.515600 1.525463 2.537328 2.998002 27 C 3.738845 3.583947 2.536361 3.621037 3.662663 28 C 4.396436 4.719054 3.806065 4.763657 4.651918 29 C 4.696332 5.076548 4.348405 5.118541 5.091874 30 C 4.359080 4.386282 3.844259 4.417084 4.634221 31 C 3.668987 3.103773 2.557281 3.122678 3.614939 32 H 3.131453 4.464016 5.221945 6.637931 7.639036 33 H 1.080374 2.860628 3.598044 4.874952 5.922487 34 H 4.401837 2.664005 1.930565 2.481930 3.077118 35 H 4.909956 2.738146 2.163834 1.091724 2.153313 36 H 8.162105 5.770322 5.884805 4.952559 5.661539 37 H 8.609038 6.547692 6.810619 6.305286 7.047597 38 H 10.072779 8.327311 8.545090 8.269017 8.869978 39 H 8.617688 7.278207 6.938134 7.076295 7.229261 40 H 6.859841 5.149675 4.633936 4.619282 4.804851 41 H 4.034714 3.830461 2.733424 3.865116 3.816603 42 H 5.526364 6.123500 5.431213 6.168416 6.054684 43 H 4.999579 5.062624 4.689743 5.088636 5.344986 44 H 2.720288 1.089660 2.184904 2.813093 4.225148 45 H 3.297637 1.089280 2.176737 2.737712 4.183426 46 H 6.079736 4.222621 2.784057 2.169344 1.091279 47 H 6.848234 4.710755 3.511996 2.171224 1.091846 48 H 5.884018 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027139 2.500934 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933605 3.763196 2.452127 2.418945 25 C 4.161032 3.753898 2.487157 3.717376 1.398332 26 C 3.869692 6.254450 5.761921 10.288480 6.767379 27 C 4.877306 7.243278 6.561747 10.530418 7.377863 28 C 6.126844 8.530638 7.910411 11.866054 8.755182 29 C 6.576015 8.989332 8.553950 12.910127 9.549258 30 C 5.870144 8.219075 7.962907 12.722895 9.093104 31 C 4.531451 6.861631 6.611898 11.479267 7.764562 32 H 6.785633 7.984488 7.082632 8.880234 7.163655 33 H 5.739862 7.647324 7.230527 11.274103 8.085491 34 H 2.440662 4.189983 3.175381 7.094630 3.780772 35 H 2.120350 4.267115 4.331993 9.797961 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820234 2.742033 2.723898 4.581613 2.158308 38 H 6.858802 5.066152 4.644141 2.672955 3.401453 39 H 6.184489 5.870674 4.631904 2.673274 3.401499 40 H 3.784553 4.022159 2.686846 4.590155 2.148075 41 H 4.899758 7.145569 6.290589 9.775126 6.920365 42 H 7.639172 10.054602 9.629477 13.928091 10.619057 43 H 6.510918 8.775419 8.659515 13.611466 9.864678 44 H 3.387577 5.160663 5.010435 9.858848 6.122924 45 H 2.569571 3.956116 3.547203 8.105877 4.479176 46 H 2.769334 4.791483 4.198208 8.597393 5.102194 47 H 2.685135 4.464752 4.392194 9.447959 5.588138 48 H 3.436934 5.698756 5.407211 10.257778 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031861 9.070870 9.025884 7.925268 6.718616 27 C 8.702410 9.609337 9.366056 8.152000 7.069650 28 C 10.082513 10.990752 10.724970 9.489964 8.430668 29 C 10.839099 11.846292 11.706749 10.527124 9.387299 30 C 10.316622 11.422718 11.445224 10.360540 9.133035 31 C 8.963101 10.091971 10.173953 9.140524 7.882377 32 H 7.931861 8.370382 8.093468 7.335468 6.839727 33 H 9.088251 10.046386 10.106962 9.216679 8.168184 34 H 5.105171 5.995854 5.839338 4.726826 3.539152 35 H 6.797049 8.065456 8.393852 7.543033 6.170827 36 H 2.929234 4.246296 5.260326 5.271272 4.275224 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263826 9.056506 8.681615 7.414651 6.433199 42 H 11.915814 12.912268 12.744343 11.544289 10.425917 43 H 11.040893 12.199072 12.305151 11.267143 10.007149 44 H 7.076835 8.229045 8.539986 7.771970 6.543473 45 H 5.409932 6.503114 6.797977 6.086247 4.904915 46 H 6.455308 7.445010 7.325340 6.172306 4.940647 47 H 6.782581 7.941461 8.097253 7.135682 5.821633 48 H 7.837347 8.942426 8.944956 7.838027 6.554885 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626389 5.613565 6.430526 7.190404 7.201371 33 H 3.165468 3.688559 4.093216 4.082813 3.606005 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037381 4.989131 5.046225 4.094191 36 H 7.308994 8.318932 9.601065 10.029745 9.215666 37 H 8.331565 9.142590 10.508458 11.151126 10.504492 38 H 10.046165 10.630382 12.013546 12.839054 12.368996 39 H 8.149234 8.192013 9.477447 10.607179 10.581975 40 H 5.905012 6.139405 7.478369 8.484691 8.322868 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987942 4.920312 4.975427 4.040136 45 H 3.460999 4.488554 5.708031 6.129172 5.423422 46 H 3.319642 3.649073 4.727866 5.433603 5.217412 47 H 4.007885 4.724293 5.633906 5.957101 5.405097 48 H 2.671975 3.194764 3.927396 4.236593 3.850423 31 32 33 34 35 31 C 0.000000 32 H 6.466935 0.000000 33 H 3.108941 4.161381 0.000000 34 H 4.434602 5.023425 4.981016 0.000000 35 H 2.827891 7.126651 4.780262 3.483906 0.000000 36 H 7.860892 8.795386 8.574496 5.230627 5.211471 37 H 9.129065 8.392986 9.261715 5.632961 6.806452 38 H 11.022825 9.123081 10.880942 7.018062 8.931553 39 H 9.437764 7.381989 9.493320 5.012848 8.081813 40 H 7.130776 6.479140 7.590541 2.756840 5.632932 41 H 3.363414 5.279333 4.251692 3.182734 4.521269 42 H 3.383811 7.968783 4.847159 6.933352 6.052403 43 H 2.132495 7.987165 4.103337 6.554122 4.562691 44 H 2.799983 5.158773 2.678016 3.644720 2.561331 45 H 4.098936 4.602313 3.784072 2.559273 3.028769 46 H 4.242239 7.414987 6.258923 2.653856 3.060114 47 H 4.428865 8.596088 6.840331 3.882054 2.514176 48 H 3.069535 7.887985 5.750319 3.754837 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282686 4.951695 4.298185 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815278 10.099913 7.352034 5.456991 42 H 11.091014 12.233382 13.910219 11.583337 9.503053 43 H 9.723148 11.144948 13.113478 11.541410 9.239361 44 H 6.056323 7.087401 9.032895 8.286838 6.107784 45 H 4.864584 5.513157 7.318956 6.656113 4.598703 46 H 5.799038 6.885498 8.468982 6.399573 4.061884 47 H 5.351718 6.963003 8.869581 7.555374 5.164400 48 H 6.691919 8.110873 9.929651 8.105680 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478708 5.974533 4.513837 0.000000 45 H 4.571385 7.186931 6.069478 1.770137 0.000000 46 H 3.490853 6.387326 6.050777 4.763297 4.411525 47 H 4.893557 6.870217 5.983297 4.909170 4.829093 48 H 3.557944 5.131659 4.545009 4.417841 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724516 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516022582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= -0.000008 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1441 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 367. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000225 0.000000746 0.000000290 2 9 0.000000383 0.000001112 0.000000630 3 9 -0.000000358 0.000000385 -0.000000090 4 8 -0.000000084 0.000000033 -0.000000109 5 7 0.000000768 0.000000168 0.000000479 6 7 0.000000595 -0.000000532 0.000000268 7 7 0.000001019 -0.000000321 0.000000372 8 7 -0.000000213 0.000000038 0.000000132 9 7 -0.000000497 -0.000002049 -0.000001133 10 6 0.000000926 -0.000000980 0.000000391 11 6 0.000000831 -0.000000519 0.000000373 12 6 0.000000562 0.000000229 0.000000388 13 6 0.000000041 0.000000375 0.000000178 14 6 -0.000000147 0.000000728 0.000000113 15 6 -0.000000605 0.000000839 -0.000000051 16 6 0.000000009 0.000000368 0.000000182 17 6 -0.000000021 0.000000113 -0.000000011 18 6 -0.000000084 0.000000000 -0.000000308 19 6 -0.000000285 -0.000001875 -0.000000854 20 6 -0.000000297 -0.000000506 -0.000000305 21 6 -0.000000132 -0.000000641 -0.000000440 22 6 -0.000000302 -0.000001081 -0.000000475 23 6 -0.000000348 -0.000001320 -0.000000748 24 6 -0.000000455 -0.000001098 -0.000000932 25 6 -0.000000478 -0.000000767 -0.000000592 26 6 -0.000000011 0.000000512 0.000000195 27 6 -0.000000115 0.000000350 -0.000000001 28 6 -0.000000211 0.000000596 0.000000137 29 6 -0.000000027 0.000000952 0.000000339 30 6 0.000000185 0.000001157 0.000000529 31 6 0.000000068 0.000000999 0.000000474 32 1 0.000001025 -0.000001121 0.000000179 33 1 0.000000977 0.000000215 0.000000686 34 1 -0.000000228 -0.000000172 -0.000000195 35 1 -0.000000059 0.000000921 0.000000336 36 1 -0.000000046 0.000000227 0.000000054 37 1 0.000000069 -0.000000553 -0.000000160 38 1 -0.000000067 -0.000001260 -0.000000479 39 1 -0.000000597 -0.000001322 -0.000000928 40 1 -0.000000509 -0.000000590 -0.000000535 41 1 -0.000000310 0.000000076 -0.000000155 42 1 -0.000000054 0.000001103 0.000000405 43 1 0.000000282 0.000001434 0.000000750 44 1 0.000000636 0.000000477 0.000000654 45 1 0.000000512 -0.000000047 0.000000317 46 1 -0.000000734 0.000000539 -0.000000253 47 1 -0.000000754 0.000001044 -0.000000072 48 1 -0.000000637 0.000001016 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 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 0.000000432 RMS 0.000000086 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 44 DE= 4.09D-12 DEPred=-5.60D-11 R=-7.31D-02 Trust test=-7.31D-02 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00169 0.00267 0.00304 0.00413 0.00721 Eigenvalues --- 0.00865 0.01015 0.01452 0.01534 0.01648 Eigenvalues --- 0.01819 0.01900 0.02034 0.02122 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02236 0.02241 0.02262 0.02263 0.02270 Eigenvalues --- 0.02288 0.02296 0.02300 0.02346 0.02418 Eigenvalues --- 0.02505 0.02519 0.02575 0.03219 0.04395 Eigenvalues --- 0.04689 0.04971 0.05185 0.05453 0.05531 Eigenvalues --- 0.05611 0.05993 0.06734 0.06824 0.07156 Eigenvalues --- 0.07515 0.08447 0.08551 0.09534 0.12752 Eigenvalues --- 0.15283 0.15779 0.15853 0.15977 0.15995 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16020 0.16095 0.16235 0.17284 0.17465 Eigenvalues --- 0.18819 0.19412 0.21158 0.22029 0.22242 Eigenvalues --- 0.22579 0.23023 0.23343 0.23355 0.23698 Eigenvalues --- 0.24166 0.24534 0.24821 0.24968 0.24999 Eigenvalues --- 0.25138 0.25423 0.25698 0.25892 0.26707 Eigenvalues --- 0.27693 0.29226 0.29593 0.30255 0.30766 Eigenvalues --- 0.32017 0.33036 0.34033 0.34547 0.34659 Eigenvalues --- 0.34711 0.34869 0.34951 0.35093 0.35483 Eigenvalues --- 0.35534 0.35572 0.35595 0.35607 0.35680 Eigenvalues --- 0.35819 0.35940 0.36031 0.36286 0.36355 Eigenvalues --- 0.38736 0.40548 0.40794 0.42439 0.42775 Eigenvalues --- 0.43338 0.43683 0.46088 0.46140 0.46966 Eigenvalues --- 0.47098 0.47190 0.47279 0.47573 0.47977 Eigenvalues --- 0.48336 0.48663 0.49832 0.51541 0.52217 Eigenvalues --- 0.52715 0.53394 0.54000 0.55997 0.60115 Eigenvalues --- 0.64762 0.66988 1.30796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.55401983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74506 0.25494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 -0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 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D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13391 -0.00000 -0.00000 0.00000 -0.00000 -3.13391 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 0.00000 -3.12674 D102 0.01493 0.00000 -0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 -0.00000 0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 0.00000 0.00060 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 0.000037 0.000004 NO Predicted change in Energy=-4.106746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926379 6.673634 2 9 0 -1.989256 10.819241 2.821700 3 9 0 2.367726 9.376052 -0.054755 4 8 0 1.084457 8.418391 4.470002 5 7 0 1.125855 11.197495 5.089257 6 7 0 2.143276 10.918477 5.935575 7 7 0 2.702181 12.623016 4.566788 8 7 0 -0.492356 7.381531 6.489986 9 7 0 3.769342 4.254754 11.990101 10 6 0 3.060319 11.796569 5.583610 11 6 0 1.480270 12.213027 4.284111 12 6 0 -0.101816 10.427952 5.115923 13 6 0 -0.055085 9.191356 4.179724 14 6 0 -1.351206 8.339280 4.373894 15 6 0 -1.368996 7.117957 3.443977 16 6 0 -1.478366 7.879575 5.803357 17 6 0 -2.193871 7.228620 8.034148 18 6 0 -0.874548 7.012717 7.765486 19 6 0 2.985415 4.722545 11.278615 20 6 0 0.121012 6.429811 8.682262 21 6 0 -0.114490 6.371315 10.060172 22 6 0 0.818200 5.810017 10.914147 23 6 0 2.013900 5.301873 10.397246 24 6 0 2.264442 5.361930 9.023773 25 6 0 1.322499 5.922404 8.177980 26 6 0 0.069840 9.649359 2.730011 27 6 0 1.179004 9.294905 1.966258 28 6 0 1.283470 9.734324 0.658419 29 6 0 0.320686 10.524817 0.057915 30 6 0 -0.791111 10.885676 0.808392 31 6 0 -0.892900 10.445740 2.114711 32 1 0 4.018862 11.847940 6.080849 33 1 0 0.825238 12.618319 3.526563 34 1 0 0.912716 7.973416 5.322991 35 1 0 -2.207702 8.974810 4.140704 36 1 0 -2.744141 7.002804 8.934750 37 1 0 -1.027599 6.782048 10.475281 38 1 0 0.628847 5.770776 11.980392 39 1 0 3.191734 4.967777 8.624620 40 1 0 1.511277 5.963602 7.112536 41 1 0 1.954011 8.677453 2.398981 42 1 0 0.441057 10.847330 -0.969031 43 1 0 -1.579572 11.502640 0.394543 44 1 0 -0.929734 11.081059 4.841406 45 1 0 -0.239999 10.104684 6.146910 46 1 0 -0.486875 6.499199 3.616871 47 1 0 -2.259985 6.514133 3.627451 48 1 0 -1.377300 7.427914 2.397729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917706 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647833 4.234229 4.799720 0.000000 5 N 5.482044 3.871539 5.596495 2.847562 0.000000 6 N 5.977103 5.175315 6.189790 3.085357 1.352498 7 N 7.665681 5.320575 5.658029 4.506136 2.188581 8 N 2.551363 5.245463 7.415647 2.764373 4.375184 9 N 9.342027 12.661497 13.163235 9.005352 10.139592 10 C 7.254577 5.837938 6.174928 4.068935 2.084568 11 C 6.630395 4.014835 5.259445 3.819749 1.343568 12 C 4.117921 2.996498 5.825894 2.421320 1.449167 13 C 4.045208 2.869714 4.882103 1.407229 2.499293 14 C 2.847110 2.994431 5.875226 2.438843 3.849282 15 C 3.697757 3.804136 5.594927 2.960286 5.057061 16 C 1.734572 4.218166 7.165845 2.938745 4.277909 17 C 1.718390 6.332775 9.531526 4.986595 5.953565 18 C 2.540040 6.338235 8.789418 4.083362 5.355015 19 C 8.187416 11.551470 12.267108 7.976850 9.148284 20 C 3.984813 7.620139 9.490181 4.756660 6.053941 21 C 4.699688 8.700245 10.839815 6.072726 7.038499 22 C 6.072294 9.922793 11.637630 6.957120 7.940335 23 C 6.758200 10.190952 11.223567 6.760827 7.982589 24 C 6.291557 9.292034 9.926908 5.609915 7.129559 25 C 4.977352 7.977247 8.988777 4.476128 6.116001 26 C 5.273584 2.370001 3.620760 2.360572 3.012961 27 C 6.427571 3.618460 2.346089 2.654421 3.657295 28 C 7.590281 4.070327 1.346324 4.037258 4.668838 29 C 7.835913 3.614004 2.350049 4.948422 5.139572 30 C 6.923971 2.343795 3.605861 4.797149 4.700830 31 C 5.610612 1.356957 4.059864 3.683406 3.672660 32 H 8.042845 6.912145 6.817779 4.792428 3.126631 33 H 6.810555 3.413926 5.071232 4.312385 2.133337 34 H 4.118836 4.772485 5.744962 0.977286 3.239560 35 H 2.847532 2.278029 6.220725 3.355049 4.117364 36 H 2.453644 7.245993 10.610122 6.049465 6.881868 37 H 4.423396 8.706378 11.363923 6.572806 7.289910 38 H 6.768921 10.780682 12.683315 7.976429 8.785445 39 H 7.115222 9.734277 9.769515 5.797258 7.454933 40 H 4.919302 7.364932 7.984258 3.631962 5.624575 41 H 6.569808 4.507250 2.584573 2.261054 3.778101 42 H 8.867515 4.502982 2.590871 5.991392 6.106915 43 H 7.360195 2.554597 4.506153 5.763593 5.427043 44 H 4.183877 2.295724 6.144322 3.359272 2.073749 45 H 3.538303 3.824593 6.766962 2.722093 2.044119 46 H 4.193660 4.642435 5.468626 2.623017 5.181005 47 H 3.433561 4.388221 6.570003 3.939719 5.961097 48 H 4.592859 3.472079 4.882125 3.366839 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445662 6.432489 0.000000 9 N 9.149130 11.237090 7.628241 0.000000 10 C 1.317533 1.358382 5.738952 9.920928 0.000000 11 C 2.200630 1.319493 5.665730 11.311774 2.087747 12 C 2.439853 3.603089 3.364707 10.017412 3.477203 13 C 3.301325 4.419120 2.967151 9.999913 4.296949 14 C 4.615464 5.900640 2.476440 10.045396 5.733918 15 C 5.743524 6.938362 3.180589 10.374810 6.788687 16 C 4.729556 6.442539 1.300663 8.885582 5.999232 17 C 6.068764 8.068049 2.302818 7.749410 7.380908 18 C 5.264105 7.382419 1.381664 6.857072 6.567267 19 C 8.224770 10.370452 6.488148 1.157403 9.081878 20 C 5.637549 7.871172 2.467400 5.383584 6.858809 21 C 6.541139 8.786050 3.729550 4.825827 7.717021 22 C 7.255230 9.500279 4.874465 3.505104 8.323493 23 C 7.174224 9.384407 5.086548 2.591374 8.151513 24 C 6.358212 8.531102 4.254268 3.505662 7.339804 25 C 5.537400 7.735789 2.876121 4.827045 6.652563 26 C 4.023112 4.375569 4.426796 11.337431 4.657950 27 C 4.395598 4.489894 5.188310 11.514790 4.783608 28 C 5.476300 5.062868 6.534246 12.830131 5.627393 29 C 6.166335 5.513973 7.205055 13.913446 6.297320 30 C 5.907597 5.417285 6.681976 13.776700 6.202091 31 C 4.903146 4.865986 5.356570 12.553411 5.430095 32 H 2.098292 2.150992 6.361390 9.624863 1.081060 33 H 3.229555 2.145928 6.159698 12.257587 3.146792 34 H 3.250065 5.039128 1.920009 8.151019 4.392792 35 H 5.092191 6.131713 3.316637 10.936956 6.147873 36 H 6.943658 8.962605 3.345271 7.701455 8.240271 37 H 6.911832 9.107055 4.065518 5.629612 8.110792 38 H 8.082830 10.305990 5.830625 3.487280 9.118172 39 H 6.613702 8.678038 4.894423 3.488337 7.476457 40 H 5.131807 7.228200 2.532318 5.640005 6.225805 41 H 4.191122 4.563619 4.939681 10.716588 4.592893 42 H 7.111693 6.237871 8.277678 14.915717 7.120300 43 H 6.701036 6.082457 7.437742 14.683314 6.967165 44 H 3.266042 3.955231 4.073773 10.944569 4.121085 45 H 2.527236 4.182727 2.756256 9.189090 3.751250 46 H 5.641285 6.969473 3.005550 9.657324 6.671789 47 H 6.641866 7.926153 3.474334 10.554216 7.748311 48 H 6.090553 6.952414 4.187105 11.338892 6.994815 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390975 1.551716 0.000000 14 C 4.799087 2.544432 1.563223 0.000000 15 C 5.897787 3.918828 2.562552 1.535152 0.000000 16 C 5.462641 2.976858 2.526397 1.506938 2.481672 17 C 7.239227 4.809205 4.825280 3.916773 4.665012 18 C 6.686432 4.391028 4.275007 3.672856 4.350977 19 C 10.358372 8.947706 8.922397 8.919766 9.277955 20 C 7.391678 5.362234 5.284883 4.937159 5.489381 21 C 8.368497 6.395472 6.521950 6.142973 6.775345 22 C 9.240901 7.469348 7.586075 7.340191 7.892906 23 C 9.242253 7.658023 7.620129 7.538604 7.942928 24 C 8.367607 6.821660 6.596175 6.599917 6.886191 25 C 7.399936 5.630704 5.345076 5.240331 5.575328 26 C 3.313146 2.515600 1.525464 2.537327 2.997999 27 C 3.738803 3.583949 2.536362 3.621035 3.662658 28 C 4.396401 4.719055 3.806065 4.763657 4.651913 29 C 4.696320 5.076547 4.348405 5.118542 5.091870 30 C 4.359089 4.386281 3.844260 4.417086 4.634217 31 C 3.668996 3.103772 2.557282 3.122679 3.614936 32 H 3.131454 4.464015 5.221949 6.637923 7.639035 33 H 1.080374 2.860630 3.598008 4.874942 5.922455 34 H 4.401783 2.664001 1.930564 2.481932 3.077128 35 H 4.909965 2.738143 2.163834 1.091724 2.153314 36 H 8.162139 5.770351 5.884816 4.952559 5.661526 37 H 8.609038 6.547703 6.810623 6.305285 7.047597 38 H 10.072749 8.327310 8.545090 8.269017 8.869987 39 H 8.617585 7.278182 6.938123 7.076299 7.229287 40 H 6.859757 5.149655 4.633926 4.619287 4.804876 41 H 4.034654 3.830463 2.733424 3.865114 3.816598 42 H 5.526354 6.123500 5.431213 6.168417 6.054680 43 H 4.999603 5.062623 4.689743 5.088638 5.344983 44 H 2.720304 1.089660 2.184906 2.813105 4.225156 45 H 3.297644 1.089280 2.176736 2.737703 4.183422 46 H 6.079696 4.222621 2.784054 2.169343 1.091279 47 H 6.848220 4.710756 3.511996 2.171225 1.091846 48 H 5.884000 4.244486 2.834340 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027139 2.500933 3.716512 1.399113 22 C 5.973061 4.402204 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542403 4.933604 3.763196 2.452127 2.418944 25 C 4.161033 3.753898 2.487157 3.717376 1.398333 26 C 3.869694 6.254457 5.761923 10.288474 6.767378 27 C 4.877305 7.243281 6.561746 10.530413 7.377861 28 C 6.126844 8.530641 7.910411 11.866049 8.755180 29 C 6.576017 8.989338 8.553951 12.910122 9.549257 30 C 5.870148 8.219084 7.962910 12.722889 9.093104 31 C 4.531455 6.861641 6.611902 11.479261 7.764563 32 H 6.785605 7.984457 7.082574 8.880093 7.163568 33 H 5.739868 7.647366 7.230527 11.274038 8.085469 34 H 2.440662 4.189985 3.175380 7.094625 3.780769 35 H 2.120350 4.267116 4.331992 9.797959 5.703129 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784556 4.022159 2.686847 4.590155 2.148076 41 H 4.899755 7.145568 6.290586 9.775121 6.920361 42 H 7.639174 10.054607 9.629479 13.928086 10.619056 43 H 6.510923 8.775430 8.659519 13.611459 9.864678 44 H 3.387603 5.160710 5.010459 9.858842 6.122937 45 H 2.569571 3.956138 3.547211 8.105869 4.479178 46 H 2.769334 4.791474 4.198214 8.597420 5.102209 47 H 2.685130 4.464733 4.392193 9.447979 5.588146 48 H 3.436933 5.698747 5.407214 10.257799 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031862 9.070869 9.025879 7.925261 6.718610 27 C 8.702411 9.609336 9.366051 8.151993 7.069643 28 C 10.082514 10.990752 10.724967 9.489957 8.430662 29 C 10.839101 11.846292 11.706745 10.527117 9.387294 30 C 10.316623 11.422718 11.445220 10.360534 9.133031 31 C 8.963103 10.091970 10.173949 9.140518 7.882373 32 H 7.931774 8.370276 8.093340 7.335334 6.839613 33 H 9.088246 10.046364 10.106908 9.216605 8.168123 34 H 5.105171 5.995853 5.839333 4.726818 3.539144 35 H 6.797045 8.065453 8.393849 7.543032 6.170827 36 H 2.929234 4.246296 5.260324 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263826 9.056506 8.681611 7.414643 6.433190 42 H 11.915815 12.912268 12.744339 11.544283 10.425912 43 H 11.040895 12.199071 12.305146 11.267137 10.007145 44 H 7.076852 8.229055 8.539985 7.771962 6.543471 45 H 5.409937 6.503115 6.797971 6.086237 4.904907 46 H 6.455320 7.445027 7.325364 6.172335 4.940673 47 H 6.782584 7.941469 8.097270 7.135706 5.821654 48 H 7.837354 8.942437 8.944974 7.838050 6.554905 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626424 5.613612 6.430590 7.190472 7.201430 33 H 3.165413 3.688467 4.093123 4.082749 3.605980 34 H 3.200433 3.617306 4.999649 5.880576 5.636124 35 H 2.762656 4.037382 4.989134 5.046229 4.094196 36 H 7.309003 8.318935 9.601068 10.029752 9.215678 37 H 8.331569 9.142594 10.508461 11.151130 10.504496 38 H 10.046166 10.630383 12.013548 12.839055 12.368997 39 H 8.149223 8.192002 9.477436 10.607169 10.581966 40 H 5.905004 6.139394 7.478360 8.484684 8.322862 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739872 3.987933 4.920300 4.975414 4.040123 45 H 3.460999 4.488559 5.708035 6.129171 5.423416 46 H 3.319633 3.649061 4.727853 5.433592 5.217403 47 H 4.007883 4.724289 5.633903 5.957100 5.405097 48 H 2.671974 3.194763 3.927394 4.236590 3.850419 31 32 33 34 35 31 C 0.000000 32 H 6.466979 0.000000 33 H 3.108926 4.161381 0.000000 34 H 4.434602 5.023388 4.980957 0.000000 35 H 2.827895 7.126650 4.780278 3.483906 0.000000 36 H 7.860905 8.795356 8.574553 5.230630 5.211473 37 H 9.129070 8.392918 9.261736 5.632963 6.806447 38 H 11.022825 9.122979 10.880931 7.018062 8.931548 39 H 9.437755 7.381840 9.493223 5.012837 8.081814 40 H 7.130770 6.479027 7.590462 2.756827 5.632935 41 H 3.363414 5.279370 4.251588 3.182734 4.521269 42 H 3.383811 7.968858 4.847098 6.933352 6.052408 43 H 2.132495 7.987225 4.103340 6.554123 4.562696 44 H 2.799974 5.158772 2.678042 3.644722 2.561342 45 H 4.098930 4.602304 3.784087 2.559277 3.028751 46 H 4.242231 7.414977 6.258868 2.653868 3.060113 47 H 4.428865 8.596079 6.840312 3.882060 2.514179 48 H 3.069530 7.888001 5.750282 3.754850 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282684 4.951696 4.298186 0.000000 40 H 4.744364 4.292295 4.950949 2.470222 0.000000 41 H 8.221518 8.815281 10.099915 7.352022 5.456977 42 H 11.091020 12.233386 13.910220 11.583328 9.503046 43 H 9.723162 11.144952 13.113477 11.541402 9.239357 44 H 6.056377 7.087427 9.032907 8.286822 6.107777 45 H 4.864611 5.513168 7.318960 6.656099 4.598691 46 H 5.799026 6.885505 8.468998 6.399607 4.061915 47 H 5.351694 6.962997 8.869586 7.555405 5.164428 48 H 6.691907 8.110874 9.929661 8.105709 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478700 5.974519 4.513825 0.000000 45 H 4.571394 7.186930 6.069470 1.770136 0.000000 46 H 3.490841 6.387315 6.050769 4.763303 4.411527 47 H 4.893552 6.870216 5.983299 4.909182 4.829086 48 H 3.557946 5.131656 4.545004 4.417843 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off 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 0.0724519 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523939688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000022 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. 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 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2269 228. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000056 0.000000786 0.000000246 2 9 0.000000371 0.000001065 0.000000638 3 9 -0.000000366 0.000000412 -0.000000061 4 8 -0.000000248 0.000000089 -0.000000051 5 7 0.000000829 0.000000178 0.000000357 6 7 0.000000730 -0.000000651 0.000000120 7 7 0.000000698 -0.000000065 0.000000566 8 7 -0.000000202 -0.000000136 0.000000034 9 7 -0.000000537 -0.000002085 -0.000001187 10 6 0.000000918 -0.000001218 0.000000358 11 6 0.000001176 -0.000000332 0.000000370 12 6 0.000000375 -0.000000016 0.000000382 13 6 0.000000247 0.000000497 -0.000000022 14 6 -0.000000346 0.000000379 0.000000188 15 6 -0.000000353 0.000000914 -0.000000030 16 6 -0.000000307 0.000000650 -0.000000035 17 6 -0.000000095 0.000000299 -0.000000009 18 6 -0.000000041 -0.000000062 -0.000000258 19 6 -0.000000200 -0.000001871 -0.000000743 20 6 -0.000000186 -0.000000521 -0.000000238 21 6 -0.000000094 -0.000000665 -0.000000530 22 6 -0.000000062 -0.000001126 -0.000000511 23 6 -0.000000530 -0.000001261 -0.000000800 24 6 -0.000000437 -0.000001205 -0.000000762 25 6 -0.000000558 -0.000000695 -0.000000541 26 6 -0.000000150 0.000000559 0.000000342 27 6 -0.000000145 0.000000444 -0.000000035 28 6 -0.000000103 0.000000528 0.000000220 29 6 -0.000000111 0.000000974 0.000000344 30 6 0.000000177 0.000001150 0.000000446 31 6 0.000000205 0.000000934 0.000000671 32 1 0.000001021 -0.000001085 0.000000172 33 1 0.000000891 0.000000146 0.000000733 34 1 -0.000000147 -0.000000238 -0.000000157 35 1 -0.000000065 0.000000903 0.000000330 36 1 -0.000000027 0.000000261 0.000000054 37 1 0.000000058 -0.000000501 -0.000000174 38 1 -0.000000022 -0.000001240 -0.000000526 39 1 -0.000000672 -0.000001362 -0.000000900 40 1 -0.000000584 -0.000000597 -0.000000582 41 1 -0.000000259 0.000000064 -0.000000178 42 1 -0.000000060 0.000001104 0.000000392 43 1 0.000000296 0.000001412 0.000000717 44 1 0.000000591 0.000000473 0.000000581 45 1 0.000000585 0.000000110 0.000000403 46 1 -0.000000841 0.000000538 -0.000000302 47 1 -0.000000829 0.000001010 -0.000000071 48 1 -0.000000648 0.000001054 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 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 0.000000256 RMS 0.000000073 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= -1.50D-11 DEPred=-4.11D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00263 0.00307 0.00397 0.00677 Eigenvalues --- 0.00862 0.01012 0.01431 0.01549 0.01643 Eigenvalues --- 0.01819 0.01900 0.02046 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02241 0.02262 0.02263 0.02269 Eigenvalues --- 0.02288 0.02294 0.02303 0.02344 0.02402 Eigenvalues --- 0.02513 0.02520 0.02592 0.03223 0.04377 Eigenvalues --- 0.04687 0.04948 0.05188 0.05436 0.05528 Eigenvalues --- 0.05612 0.06007 0.06733 0.06753 0.07127 Eigenvalues --- 0.07350 0.08410 0.08565 0.09544 0.12724 Eigenvalues --- 0.15300 0.15673 0.15839 0.15974 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16020 0.16095 0.16230 0.17285 0.17359 Eigenvalues --- 0.18780 0.19366 0.21242 0.22022 0.22139 Eigenvalues --- 0.22614 0.23030 0.23245 0.23374 0.23702 Eigenvalues --- 0.24158 0.24532 0.24811 0.24887 0.24998 Eigenvalues --- 0.25043 0.25234 0.25722 0.25880 0.26489 Eigenvalues --- 0.27627 0.29232 0.29595 0.30217 0.30768 Eigenvalues --- 0.32063 0.33038 0.34072 0.34549 0.34651 Eigenvalues --- 0.34708 0.34854 0.34943 0.35105 0.35484 Eigenvalues --- 0.35533 0.35570 0.35595 0.35606 0.35678 Eigenvalues --- 0.35820 0.35937 0.36025 0.36296 0.36357 Eigenvalues --- 0.38642 0.40505 0.40779 0.42438 0.42764 Eigenvalues --- 0.43262 0.43601 0.45920 0.46109 0.46965 Eigenvalues --- 0.47108 0.47212 0.47276 0.47562 0.47927 Eigenvalues --- 0.48310 0.48657 0.49895 0.51536 0.52195 Eigenvalues --- 0.52675 0.53323 0.53999 0.55888 0.60064 Eigenvalues --- 0.64460 0.66999 1.30716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.25197994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56821 0.43179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 0.00000 1.86276 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92680 0.00000 -0.00000 0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 0.00000 1.91524 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 -0.00000 0.00000 -0.00000 0.00000 2.14201 A41 2.15749 0.00000 -0.00000 0.00000 -0.00000 2.15749 A42 1.92821 0.00000 -0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 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 0.000014 0.000004 NO Predicted change in Energy=-1.994008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926398 6.673638 2 9 0 -1.989252 10.819240 2.821704 3 9 0 2.367729 9.376053 -0.054755 4 8 0 1.084461 8.418387 4.470001 5 7 0 1.125853 11.197499 5.089251 6 7 0 2.143290 10.918476 5.935548 7 7 0 2.702156 12.623045 4.566784 8 7 0 -0.492355 7.381524 6.489985 9 7 0 3.769333 4.254738 11.990103 10 6 0 3.060318 11.796583 5.583585 11 6 0 1.480247 12.213046 4.284115 12 6 0 -0.101812 10.427946 5.115925 13 6 0 -0.055081 9.191352 4.179724 14 6 0 -1.351202 8.339275 4.373893 15 6 0 -1.368987 7.117950 3.443979 16 6 0 -1.478363 7.879574 5.803357 17 6 0 -2.193867 7.228637 8.034153 18 6 0 -0.874547 7.012720 7.765488 19 6 0 2.985407 4.722532 11.278617 20 6 0 0.121011 6.429809 8.682264 21 6 0 -0.114491 6.371315 10.060174 22 6 0 0.818197 5.810013 10.914149 23 6 0 2.013894 5.301863 10.397248 24 6 0 2.264436 5.361918 9.023774 25 6 0 1.322495 5.922395 8.177982 26 6 0 0.069843 9.649358 2.730013 27 6 0 1.179008 9.294904 1.966258 28 6 0 1.283473 9.734325 0.658419 29 6 0 0.320688 10.524819 0.057917 30 6 0 -0.791107 10.885677 0.808395 31 6 0 -0.892896 10.445740 2.114714 32 1 0 4.018867 11.847957 6.080811 33 1 0 0.825199 12.618344 3.526583 34 1 0 0.912719 7.973407 5.322987 35 1 0 -2.207698 8.974803 4.140699 36 1 0 -2.744136 7.002832 8.934758 37 1 0 -1.027597 6.782053 10.475283 38 1 0 0.628844 5.770774 11.980395 39 1 0 3.191725 4.967760 8.624622 40 1 0 1.511272 5.963592 7.112537 41 1 0 1.954014 8.677451 2.398979 42 1 0 0.441059 10.847332 -0.969028 43 1 0 -1.579569 11.502642 0.394547 44 1 0 -0.929737 11.081049 4.841416 45 1 0 -0.239986 10.104676 6.146913 46 1 0 -0.486868 6.499192 3.616877 47 1 0 -2.259978 6.514127 3.627450 48 1 0 -1.377286 7.427906 2.397730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917695 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647831 4.234228 4.799720 0.000000 5 N 5.482032 3.871528 5.596492 2.847569 0.000000 6 N 5.977103 5.175304 6.189764 3.085351 1.352498 7 N 7.665666 5.320557 5.658040 4.506157 2.188581 8 N 2.551363 5.245463 7.415649 2.764376 4.375194 9 N 9.342028 12.661498 13.163243 9.005356 10.139609 10 C 7.254573 5.837922 6.174910 4.068942 2.084567 11 C 6.630375 4.014818 5.259463 3.819770 1.343568 12 C 4.117905 2.996497 5.825894 2.421320 1.449167 13 C 4.045202 2.869713 4.882103 1.407228 2.499294 14 C 2.847110 2.994432 5.875226 2.438842 3.849284 15 C 3.697767 3.804143 5.594928 2.960282 5.057062 16 C 1.734572 4.218163 7.165846 2.938746 4.277910 17 C 1.718390 6.332766 9.531526 4.986594 5.953558 18 C 2.540040 6.338231 8.789420 4.083363 5.355018 19 C 8.187417 11.551470 12.267115 7.976854 9.148300 20 C 3.984813 7.620136 9.490184 4.756663 6.053950 21 C 4.699687 8.700242 10.839818 6.072728 7.038507 22 C 6.072294 9.922791 11.637635 6.957122 7.940345 23 C 6.758201 10.190951 11.223573 6.760830 7.982604 24 C 6.291557 9.292034 9.926915 5.609920 7.129576 25 C 4.977353 7.977247 8.988783 4.476132 6.116015 26 C 5.273578 2.370001 3.620760 2.360572 3.012956 27 C 6.427569 3.618460 2.346089 2.654421 3.657292 28 C 7.590278 4.070328 1.346324 4.037258 4.668832 29 C 7.835908 3.614004 2.350049 4.948423 5.139563 30 C 6.923964 2.343795 3.605862 4.797149 4.700819 31 C 5.610604 1.356957 4.059864 3.683406 3.672650 32 H 8.042846 6.912130 6.817751 4.792431 3.126631 33 H 6.810526 3.413907 5.071275 4.312411 2.133336 34 H 4.118835 4.772485 5.744961 0.977286 3.239572 35 H 2.847530 2.278029 6.220721 3.355049 4.117365 36 H 2.453644 7.245982 10.610122 6.049464 6.881858 37 H 4.423395 8.706373 11.363925 6.572807 7.289915 38 H 6.768921 10.780679 12.683319 7.976431 8.785455 39 H 7.115223 9.734279 9.769524 5.797263 7.454952 40 H 4.919303 7.364933 7.984265 3.631967 5.624590 41 H 6.569807 4.507250 2.584573 2.261054 3.778102 42 H 8.867510 4.502982 2.590871 5.991392 6.106907 43 H 7.360187 2.554598 4.506152 5.763593 5.427031 44 H 4.183848 2.295725 6.144329 3.359273 2.073749 45 H 3.538292 3.824598 6.766960 2.722088 2.044119 46 H 4.193668 4.642442 5.468632 2.623015 5.181008 47 H 3.433577 4.388225 6.570002 3.939717 5.961098 48 H 4.592867 3.472088 4.882120 3.366832 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445678 6.432507 0.000000 9 N 9.149155 11.237130 7.628241 0.000000 10 C 1.317532 1.358383 5.738972 9.920968 0.000000 11 C 2.200630 1.319493 5.665742 11.311800 2.087747 12 C 2.439853 3.603089 3.364707 10.017414 3.477203 13 C 3.301319 4.419127 2.967153 9.999916 4.296948 14 C 4.615465 5.900644 2.476439 10.045396 5.733920 15 C 5.743519 6.938370 3.180584 10.374804 6.788687 16 C 4.729563 6.442544 1.300663 8.885582 5.999240 17 C 6.068771 8.068044 2.302818 7.749411 7.380913 18 C 5.264119 7.382430 1.381664 6.857073 6.567283 19 C 8.224796 10.370490 6.488148 1.157403 9.081917 20 C 5.637569 7.871192 2.467400 5.383585 6.858834 21 C 6.541160 8.786067 3.729551 4.825828 7.717046 22 C 7.255255 9.500302 4.874466 3.505105 8.323523 23 C 7.174248 9.384440 5.086549 2.591375 8.151549 24 C 6.358235 8.531139 4.254268 3.505662 7.339840 25 C 5.537421 7.735821 2.876121 4.827045 6.652594 26 C 4.023096 4.375570 4.426797 11.337434 4.657938 27 C 4.395576 4.489904 5.188313 11.514796 4.783595 28 C 5.476275 5.062872 6.534248 12.830137 5.627374 29 C 6.166311 5.513966 7.205057 13.913451 6.297298 30 C 5.907577 5.417271 6.681977 13.776704 6.202069 31 C 4.903129 4.865974 5.356571 12.553413 5.430077 32 H 2.098292 2.150993 6.361413 9.624914 1.081060 33 H 3.229555 2.145928 6.159707 12.257609 3.146792 34 H 3.250071 5.039153 1.920011 8.151023 4.392809 35 H 5.092194 6.131711 3.316637 10.936958 6.147874 36 H 6.943663 8.962594 3.345271 7.701456 8.240273 37 H 6.911853 9.107064 4.065519 5.629612 8.110813 38 H 8.082855 10.306011 5.830626 3.487281 9.118202 39 H 6.613724 8.678082 4.894423 3.488337 7.476497 40 H 5.131824 7.228235 2.532316 5.640006 6.225835 41 H 4.191102 4.563640 4.939684 10.716595 4.592887 42 H 7.111669 6.237863 8.277679 14.915723 7.120276 43 H 6.701017 6.082436 7.437743 14.683316 6.967142 44 H 3.266045 3.955227 4.073766 10.944565 4.121085 45 H 2.527241 4.182725 2.756256 9.189085 3.751252 46 H 5.641280 6.969489 3.005543 9.657315 6.671793 47 H 6.641865 7.926159 3.474331 10.554212 7.748313 48 H 6.090541 6.952417 4.187100 11.338884 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390982 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462641 2.976853 2.526396 1.506938 2.481673 17 C 7.239215 4.809192 4.825275 3.916772 4.665016 18 C 6.686435 4.391022 4.275005 3.672856 4.350976 19 C 10.358397 8.947706 8.922399 8.919766 9.277949 20 C 7.391689 5.362231 5.284884 4.937158 5.489378 21 C 8.368505 6.395468 6.521950 6.142973 6.775343 22 C 9.240914 7.469345 7.586076 7.340191 7.892903 23 C 9.242274 7.658022 7.620130 7.538604 7.942922 24 C 8.367633 6.821661 6.596177 6.599916 6.886184 25 C 7.399958 5.630704 5.345078 5.240330 5.575322 26 C 3.313151 2.515600 1.525463 2.537327 2.998001 27 C 3.738819 3.583949 2.536362 3.621035 3.662659 28 C 4.396413 4.719055 3.806065 4.763656 4.651914 29 C 4.696322 5.076548 4.348405 5.118541 5.091873 30 C 4.359081 4.386281 3.844260 4.417086 4.634222 31 C 3.668989 3.103772 2.557282 3.122680 3.614941 32 H 3.131453 4.464016 5.221947 6.637926 7.639033 33 H 1.080374 2.860629 3.598021 4.874945 5.922467 34 H 4.401805 2.664002 1.930564 2.481930 3.077119 35 H 4.909962 2.738146 2.163834 1.091724 2.153313 36 H 8.162121 5.770335 5.884810 4.952559 5.661532 37 H 8.609038 6.547697 6.810623 6.305285 7.047597 38 H 10.072759 8.327307 8.545090 8.269017 8.869984 39 H 8.617617 7.278184 6.938126 7.076298 7.229279 40 H 6.859782 5.149656 4.633928 4.619286 4.804868 41 H 4.034679 3.830464 2.733424 3.865113 3.816596 42 H 5.526355 6.123500 5.431213 6.168416 6.054683 43 H 4.999589 5.062623 4.689743 5.088638 5.344988 44 H 2.720299 1.089660 2.184906 2.813101 4.225154 45 H 3.297641 1.089280 2.176737 2.737708 4.183424 46 H 6.079711 4.222620 2.784056 2.169343 1.091279 47 H 6.848224 4.710756 3.511996 2.171224 1.091846 48 H 5.884004 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027138 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418993 23 C 6.320150 5.196338 4.265710 1.433972 2.792211 24 C 5.542403 4.933605 3.763196 2.452128 2.418945 25 C 4.161033 3.753899 2.487157 3.717377 1.398332 26 C 3.869693 6.254453 5.761922 10.288478 6.767378 27 C 4.877305 7.243279 6.561747 10.530418 7.377863 28 C 6.126844 8.530640 7.910412 11.866055 8.755183 29 C 6.576016 8.989335 8.553951 12.910127 9.549258 30 C 5.870146 8.219079 7.962908 12.722892 9.093104 31 C 4.531453 6.861635 6.611900 11.479263 7.764562 32 H 6.785616 7.984468 7.082596 8.880142 7.163600 33 H 5.739863 7.647345 7.230524 11.274058 8.085474 34 H 2.440662 4.189986 3.175382 7.094629 3.780772 35 H 2.120350 4.267115 4.331992 9.797960 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820232 2.742032 2.723898 4.581613 2.158308 38 H 6.858801 5.066151 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022160 2.686847 4.590156 2.148075 41 H 4.899756 7.145569 6.290589 9.775128 6.920366 42 H 7.639173 10.054604 9.629478 13.928091 10.619058 43 H 6.510920 8.775424 8.659517 13.611462 9.864677 44 H 3.387589 5.160685 5.010444 9.858837 6.122926 45 H 2.569570 3.956126 3.547203 8.105864 4.479171 46 H 2.769334 4.791478 4.198211 8.597411 5.102203 47 H 2.685133 4.464743 4.392195 9.447976 5.588145 48 H 3.436933 5.698752 5.407213 10.257792 6.537313 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031862 9.070870 9.025882 7.925265 6.718613 27 C 8.702413 9.609339 9.366056 8.151998 7.069648 28 C 10.082516 10.990755 10.724972 9.489963 8.430667 29 C 10.839101 11.846293 11.706749 10.527122 9.387298 30 C 10.316622 11.422718 11.445222 10.360537 9.133033 31 C 8.963101 10.091970 10.173950 9.140520 7.882374 32 H 7.931809 8.370317 8.093385 7.335378 6.839651 33 H 9.088245 10.046369 10.106924 9.216628 8.168142 34 H 5.105174 5.995856 5.839337 4.726821 3.539147 35 H 6.797047 8.065454 8.393851 7.543033 6.170827 36 H 2.929233 4.246295 5.260325 5.271272 4.275224 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263830 9.056511 8.681617 7.414650 6.433196 42 H 11.915816 12.912270 12.744343 11.544288 10.425916 43 H 11.040893 12.199071 12.305148 11.267139 10.007147 44 H 7.076839 8.229045 8.539978 7.771958 6.543465 45 H 5.409930 6.503108 6.797966 6.086232 4.904902 46 H 6.455315 7.445021 7.325356 6.172325 4.940664 47 H 6.782584 7.941469 8.097267 7.135701 5.821649 48 H 7.837351 8.942433 8.944968 7.838042 6.554898 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626409 5.613593 6.430564 7.190443 7.201403 33 H 3.165433 3.688502 4.093158 4.082772 3.605985 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037380 4.989130 5.046226 4.094194 36 H 7.308998 8.318933 9.601066 10.029748 9.215671 37 H 8.331568 9.142595 10.508462 11.151129 10.504494 38 H 10.046166 10.630386 12.013550 12.839056 12.368996 39 H 8.149228 8.192009 9.477444 10.607176 10.581970 40 H 5.905007 6.139400 7.478366 8.484689 8.322865 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987938 4.920307 4.975421 4.040129 45 H 3.460999 4.488558 5.708033 6.129171 5.423419 46 H 3.319639 3.649068 4.727861 5.433601 5.217412 47 H 4.007884 4.724288 5.633903 5.957101 5.405099 48 H 2.671974 3.194759 3.927392 4.236592 3.850425 31 32 33 34 35 31 C 0.000000 32 H 6.466959 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023404 4.980980 0.000000 35 H 2.827893 7.126652 4.780271 3.483906 0.000000 36 H 7.860898 8.795366 8.574525 5.230630 5.211472 37 H 9.129067 8.392948 9.261727 5.632966 6.806449 38 H 11.022824 9.123020 10.880932 7.018066 8.931550 39 H 9.437759 7.381886 9.493254 5.012841 8.081814 40 H 7.130772 6.479062 7.590486 2.756830 5.632934 41 H 3.363414 5.279357 4.251630 3.182734 4.521267 42 H 3.383811 7.968826 4.847120 6.933352 6.052404 43 H 2.132495 7.987198 4.103334 6.554122 4.562694 44 H 2.799978 5.158773 2.678033 3.644721 2.561339 45 H 4.098932 4.602307 3.784081 2.559275 3.028762 46 H 4.242240 7.414979 6.258889 2.653859 3.060114 47 H 4.428867 8.596082 6.840318 3.882055 2.514177 48 H 3.069536 7.887991 5.750295 3.754840 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708594 2.455981 0.000000 39 H 6.282686 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815283 10.099919 7.352030 5.456984 42 H 11.091016 12.233385 13.910221 11.583335 9.503051 43 H 9.723154 11.144949 13.113476 11.541406 9.239360 44 H 6.056348 7.087412 9.032896 8.286821 6.107772 45 H 4.864596 5.513161 7.318953 6.656094 4.598686 46 H 5.799031 6.885501 8.468992 6.399596 4.061905 47 H 5.351707 6.963000 8.869586 7.555398 5.164422 48 H 6.691913 8.110873 9.929657 8.105699 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974526 4.513830 0.000000 45 H 4.571391 7.186931 6.069473 1.770137 0.000000 46 H 3.490844 6.387324 6.050779 4.763302 4.411525 47 H 4.893551 6.870217 5.983301 4.909178 4.829090 48 H 3.557938 5.131658 4.545012 4.417844 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724518 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523000216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000011 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3099 757. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000081 0.000000639 0.000000237 2 9 0.000000350 0.000001103 0.000000656 3 9 -0.000000391 0.000000426 -0.000000048 4 8 -0.000000154 -0.000000017 -0.000000088 5 7 0.000000689 -0.000000514 0.000000259 6 7 0.000000536 -0.000000224 0.000000455 7 7 0.000001300 -0.000000852 0.000000297 8 7 -0.000000166 0.000000125 -0.000000170 9 7 -0.000000444 -0.000002120 -0.000001108 10 6 0.000000928 -0.000000656 0.000000237 11 6 0.000000906 0.000000190 0.000000788 12 6 0.000000501 0.000000120 0.000000344 13 6 0.000000055 0.000000357 0.000000133 14 6 -0.000000183 0.000000587 0.000000204 15 6 -0.000000566 0.000000843 -0.000000044 16 6 -0.000000249 0.000000505 0.000000029 17 6 -0.000000175 0.000000270 0.000000071 18 6 -0.000000190 -0.000000083 -0.000000155 19 6 -0.000000581 -0.000001663 -0.000001089 20 6 -0.000000205 -0.000000524 -0.000000319 21 6 -0.000000083 -0.000000716 -0.000000273 22 6 -0.000000021 -0.000001141 -0.000000598 23 6 -0.000000333 -0.000001352 -0.000000737 24 6 -0.000000510 -0.000001175 -0.000000604 25 6 -0.000000364 -0.000000773 -0.000000547 26 6 -0.000000012 0.000000555 0.000000247 27 6 -0.000000159 0.000000389 0.000000043 28 6 -0.000000150 0.000000557 0.000000089 29 6 -0.000000045 0.000000970 0.000000364 30 6 0.000000156 0.000001120 0.000000530 31 6 0.000000157 0.000000926 0.000000484 32 1 0.000000950 -0.000001123 0.000000172 33 1 0.000000882 0.000000187 0.000000578 34 1 -0.000000145 -0.000000147 -0.000000141 35 1 -0.000000028 0.000000926 0.000000348 36 1 -0.000000047 0.000000219 0.000000057 37 1 0.000000044 -0.000000505 -0.000000158 38 1 -0.000000061 -0.000001230 -0.000000540 39 1 -0.000000669 -0.000001335 -0.000000938 40 1 -0.000000542 -0.000000614 -0.000000611 41 1 -0.000000281 0.000000094 -0.000000145 42 1 -0.000000054 0.000001104 0.000000399 43 1 0.000000279 0.000001421 0.000000727 44 1 0.000000640 0.000000491 0.000000589 45 1 0.000000543 0.000000036 0.000000335 46 1 -0.000000783 0.000000553 -0.000000282 47 1 -0.000000768 0.000001032 -0.000000074 48 1 -0.000000638 0.000001020 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 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 0.000000296 RMS 0.000000076 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= -7.28D-12 DEPred=-1.99D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00302 0.00331 0.00406 0.00698 Eigenvalues --- 0.00876 0.01008 0.01429 0.01534 0.01641 Eigenvalues --- 0.01818 0.01902 0.02043 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02236 0.02240 0.02262 0.02263 0.02269 Eigenvalues --- 0.02287 0.02296 0.02301 0.02343 0.02454 Eigenvalues --- 0.02506 0.02517 0.02598 0.03224 0.04377 Eigenvalues --- 0.04687 0.04937 0.05176 0.05454 0.05529 Eigenvalues --- 0.05612 0.05994 0.06726 0.06740 0.07148 Eigenvalues --- 0.07326 0.08405 0.08551 0.09540 0.12797 Eigenvalues --- 0.15207 0.15738 0.15832 0.15974 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16020 0.16092 0.16218 0.17283 0.17388 Eigenvalues --- 0.18809 0.19377 0.21157 0.22027 0.22175 Eigenvalues --- 0.22542 0.23026 0.23283 0.23339 0.23699 Eigenvalues --- 0.24159 0.24540 0.24830 0.24965 0.24999 Eigenvalues --- 0.25169 0.25304 0.25678 0.25884 0.26698 Eigenvalues --- 0.27671 0.29198 0.29576 0.30218 0.30864 Eigenvalues --- 0.32012 0.33037 0.34025 0.34548 0.34653 Eigenvalues --- 0.34709 0.34872 0.34945 0.35106 0.35486 Eigenvalues --- 0.35534 0.35572 0.35597 0.35609 0.35676 Eigenvalues --- 0.35818 0.35947 0.36026 0.36290 0.36352 Eigenvalues --- 0.38650 0.40534 0.40786 0.42471 0.42767 Eigenvalues --- 0.43305 0.43661 0.46034 0.46111 0.46958 Eigenvalues --- 0.47061 0.47189 0.47281 0.47565 0.47927 Eigenvalues --- 0.48312 0.48656 0.49810 0.51486 0.52187 Eigenvalues --- 0.52703 0.53380 0.53999 0.55939 0.60082 Eigenvalues --- 0.64624 0.66955 1.30749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.20967975D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57093 0.42907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 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 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.449073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926410 6.673645 2 9 0 -1.989262 10.819228 2.821692 3 9 0 2.367737 9.376060 -0.054748 4 8 0 1.084461 8.418402 4.470008 5 7 0 1.125843 11.197506 5.089256 6 7 0 2.143261 10.918497 5.935581 7 7 0 2.702166 12.623030 4.566787 8 7 0 -0.492355 7.381526 6.489985 9 7 0 3.769334 4.254718 11.990088 10 6 0 3.060301 11.796591 5.583616 11 6 0 1.480259 12.213033 4.284104 12 6 0 -0.101824 10.427956 5.115920 13 6 0 -0.055085 9.191359 4.179724 14 6 0 -1.351202 8.339276 4.373893 15 6 0 -1.368980 7.117948 3.443983 16 6 0 -1.478363 7.879579 5.803358 17 6 0 -2.193862 7.228649 8.034158 18 6 0 -0.874544 7.012726 7.765490 19 6 0 2.985409 4.722516 11.278606 20 6 0 0.121014 6.429811 8.682263 21 6 0 -0.114478 6.371330 10.060175 22 6 0 0.818210 5.810023 10.914146 23 6 0 2.013897 5.301854 10.397240 24 6 0 2.264428 5.361896 9.023764 25 6 0 1.322488 5.922379 8.177975 26 6 0 0.069841 9.649360 2.730012 27 6 0 1.179010 9.294910 1.966261 28 6 0 1.283476 9.734327 0.658422 29 6 0 0.320689 10.524813 0.057914 30 6 0 -0.791112 10.885667 0.808387 31 6 0 -0.892901 10.445733 2.114707 32 1 0 4.018841 11.847970 6.080860 33 1 0 0.825230 12.618317 3.526549 34 1 0 0.912717 7.973419 5.322993 35 1 0 -2.207701 8.974799 4.140697 36 1 0 -2.744129 7.002847 8.934766 37 1 0 -1.027576 6.782082 10.475288 38 1 0 0.628865 5.770794 11.980394 39 1 0 3.191709 4.967724 8.624607 40 1 0 1.511257 5.963566 7.112528 41 1 0 1.954019 8.677463 2.398988 42 1 0 0.441061 10.847324 -0.969032 43 1 0 -1.579576 11.502625 0.394534 44 1 0 -0.929746 11.081059 4.841401 45 1 0 -0.240007 10.104691 6.146908 46 1 0 -0.486858 6.499195 3.616884 47 1 0 -2.259967 6.514121 3.627454 48 1 0 -1.377279 7.427901 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917692 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647828 4.234228 4.799721 0.000000 5 N 5.482019 3.871540 5.596493 2.847561 0.000000 6 N 5.977076 5.175316 6.189793 3.085358 1.352498 7 N 7.665655 5.320578 5.658024 4.506133 2.188581 8 N 2.551363 5.245465 7.415647 2.764375 4.375193 9 N 9.342028 12.661505 13.163233 9.005355 10.139617 10 C 7.254550 5.837940 6.174929 4.068935 2.084567 11 C 6.630371 4.014838 5.259436 3.819744 1.343568 12 C 4.117898 2.996498 5.825893 2.421319 1.449167 13 C 4.045198 2.869713 4.882103 1.407228 2.499292 14 C 2.847111 2.994431 5.875227 2.438843 3.849283 15 C 3.697773 3.804139 5.594929 2.960284 5.057060 16 C 1.734572 4.218162 7.165846 2.938745 4.277905 17 C 1.718390 6.332766 9.531525 4.986590 5.953547 18 C 2.540040 6.338233 8.789417 4.083360 5.355013 19 C 8.187416 11.551478 12.267106 7.976852 9.148307 20 C 3.984813 7.620140 9.490179 4.756660 6.053949 21 C 4.699688 8.700244 10.839809 6.072720 7.038495 22 C 6.072295 9.922795 11.637624 6.957115 7.940338 23 C 6.758201 10.190958 11.223564 6.760828 7.982609 24 C 6.291556 9.292043 9.926911 5.609924 7.129592 25 C 4.977351 7.977254 8.988781 4.476137 6.116029 26 C 5.273577 2.370001 3.620760 2.360572 3.012961 27 C 6.427568 3.618460 2.346089 2.654421 3.657293 28 C 7.590278 4.070328 1.346323 4.037258 4.668836 29 C 7.835908 3.614004 2.350049 4.948423 5.139571 30 C 6.923964 2.343795 3.605861 4.797149 4.700830 31 C 5.610603 1.356957 4.059864 3.683406 3.672660 32 H 8.042818 6.912148 6.817783 4.792429 3.126631 33 H 6.810533 3.413928 5.071217 4.312378 2.133336 34 H 4.118830 4.772486 5.744961 0.977286 3.239566 35 H 2.847530 2.278027 6.220723 3.355049 4.117367 36 H 2.453644 7.245982 10.610121 6.049459 6.881845 37 H 4.423397 8.706372 11.363913 6.572795 7.289892 38 H 6.768923 10.780682 12.683306 7.976421 8.785441 39 H 7.115221 9.734290 9.769522 5.797272 7.454978 40 H 4.919300 7.364942 7.984267 3.631981 5.624616 41 H 6.569807 4.507250 2.584573 2.261054 3.778099 42 H 8.867511 4.502982 2.590871 5.991392 6.106915 43 H 7.360187 2.554598 4.506152 5.763594 5.427043 44 H 4.183849 2.295725 6.144322 3.359272 2.073750 45 H 3.538276 3.824594 6.766961 2.722091 2.044118 46 H 4.193675 4.642439 5.468633 2.623017 5.181005 47 H 3.433587 4.388221 6.570004 3.939719 5.961097 48 H 4.592874 3.472084 4.882123 3.366835 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445672 6.432497 0.000000 9 N 9.149160 11.237121 7.628241 0.000000 10 C 1.317532 1.358382 5.738961 9.920961 0.000000 11 C 2.200630 1.319493 5.665738 11.311801 2.087747 12 C 2.439852 3.603090 3.364715 10.017431 3.477202 13 C 3.301327 4.419119 2.967154 9.999919 4.296949 14 C 4.615465 5.900640 2.476438 10.045393 5.733918 15 C 5.743524 6.938361 3.180578 10.374791 6.788686 16 C 4.729552 6.442535 1.300663 8.885582 5.999228 17 C 6.068743 8.068029 2.302818 7.749410 7.380886 18 C 5.264101 7.382416 1.381664 6.857073 6.567263 19 C 8.224798 10.370480 6.488148 1.157403 9.081908 20 C 5.637557 7.871178 2.467400 5.383584 6.858816 21 C 6.541131 8.786043 3.729550 4.825828 7.717011 22 C 7.255231 9.500280 4.874465 3.505105 8.323493 23 C 7.174246 9.384429 5.086548 2.591375 8.151536 24 C 6.358252 8.531139 4.254268 3.505662 7.339846 25 C 5.537435 7.735820 2.876121 4.827045 6.652598 26 C 4.023115 4.375568 4.426797 11.337435 4.657951 27 C 4.395601 4.489891 5.188311 11.514791 4.783609 28 C 5.476303 5.062865 6.534247 12.830131 5.627395 29 C 6.166338 5.513972 7.205056 13.913448 6.297323 30 C 5.907600 5.417287 6.681977 13.776705 6.202094 31 C 4.903148 4.865987 5.356572 12.553417 5.430097 32 H 2.098292 2.150992 6.361399 9.624900 1.081060 33 H 3.229555 2.145928 6.159705 12.257611 3.146792 34 H 3.250074 5.039132 1.920009 8.151022 4.392799 35 H 5.092194 6.131716 3.316638 10.936959 6.147875 36 H 6.943630 8.962579 3.345271 7.701455 8.240243 37 H 6.911807 9.107032 4.065518 5.629613 8.110764 38 H 8.082822 10.305983 5.830624 3.487281 9.118162 39 H 6.613759 8.678091 4.894423 3.488337 7.476518 40 H 5.131859 7.228245 2.532317 5.640006 6.225856 41 H 4.191125 4.563614 4.939682 10.716588 4.592894 42 H 7.111697 6.237870 8.277678 14.915718 7.120303 43 H 6.701038 6.082460 7.437743 14.683319 6.967169 44 H 3.266041 3.955233 4.073781 10.944589 4.121085 45 H 2.527232 4.182726 2.756267 9.189111 3.751247 46 H 5.641286 6.969472 3.005536 9.657297 6.671789 47 H 6.641867 7.926152 3.474324 10.554195 7.748310 48 H 6.090552 6.952412 4.187095 11.338871 6.994813 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390972 1.551715 0.000000 14 C 4.799087 2.544433 1.563224 0.000000 15 C 5.897785 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976854 2.526396 1.506938 2.481673 17 C 7.239210 4.809189 4.825273 3.916773 4.665019 18 C 6.686430 4.391027 4.275005 3.672855 4.350973 19 C 10.358396 8.947723 8.922403 8.919764 9.277937 20 C 7.391685 5.362240 5.284885 4.937157 5.489371 21 C 8.368493 6.395470 6.521947 6.142971 6.775339 22 C 9.240904 7.469351 7.586074 7.340189 7.892896 23 C 9.242272 7.658037 7.620133 7.538602 7.942911 24 C 8.367639 6.821683 6.596184 6.599915 6.886170 25 C 7.399963 5.630725 5.345086 5.240329 5.575309 26 C 3.313142 2.515600 1.525463 2.537327 2.998000 27 C 3.738795 3.583948 2.536362 3.621036 3.662659 28 C 4.396394 4.719054 3.806065 4.763657 4.651915 29 C 4.696315 5.076547 4.348405 5.118542 5.091873 30 C 4.359087 4.386281 3.844259 4.417086 4.634221 31 C 3.668995 3.103772 2.557281 3.122679 3.614938 32 H 3.131453 4.464015 5.221951 6.637924 7.639035 33 H 1.080374 2.860631 3.598004 4.874940 5.922451 34 H 4.401786 2.664006 1.930565 2.481929 3.077118 35 H 4.909967 2.738146 2.163834 1.091724 2.153313 36 H 8.162117 5.770332 5.884808 4.952559 5.661535 37 H 8.609020 6.547690 6.810615 6.305284 7.047596 38 H 10.072745 8.327308 8.545086 8.269015 8.869979 39 H 8.617629 7.278213 6.938137 7.076297 7.229261 40 H 6.859795 5.149685 4.633941 4.619285 4.804851 41 H 4.034646 3.830462 2.733424 3.865114 3.816598 42 H 5.526349 6.123499 5.431213 6.168417 6.054683 43 H 4.999603 5.062623 4.689743 5.088638 5.344986 44 H 2.720307 1.089660 2.184906 2.813106 4.225158 45 H 3.297645 1.089280 2.176737 2.737705 4.183422 46 H 6.079694 4.222621 2.784056 2.169343 1.091279 47 H 6.848218 4.710756 3.511996 2.171224 1.091846 48 H 5.883996 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717376 1.398332 26 C 3.869692 6.254451 5.761922 10.288478 6.767378 27 C 4.877305 7.243278 6.561745 10.530414 7.377860 28 C 6.126844 8.530639 7.910410 11.866049 8.755180 29 C 6.576016 8.989334 8.553950 12.910124 9.549257 30 C 5.870146 8.219079 7.962909 12.722893 9.093104 31 C 4.531453 6.861635 6.611900 11.479266 7.764563 32 H 6.785602 7.984434 7.082569 8.880126 7.163575 33 H 5.739864 7.647351 7.230526 11.274060 8.085475 34 H 2.440660 4.189981 3.175378 7.094628 3.780769 35 H 2.120350 4.267116 4.331993 9.797961 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784555 4.022157 2.686846 4.590155 2.148075 41 H 4.899755 7.145567 6.290585 9.775120 6.920361 42 H 7.639173 10.054604 9.629477 13.928087 10.619056 43 H 6.510921 8.775424 8.659518 13.611464 9.864679 44 H 3.387598 5.160693 5.010457 9.858859 6.122943 45 H 2.569568 3.956119 3.547209 8.105889 4.479186 46 H 2.769334 4.791480 4.198207 8.597395 5.102194 47 H 2.685133 4.464747 4.392191 9.447960 5.588137 48 H 3.436933 5.698754 5.407210 10.257779 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031858 9.070867 9.025882 7.925268 6.718617 27 C 8.702406 9.609332 9.366052 8.151998 7.069649 28 C 10.082509 10.990747 10.724966 9.489962 8.430667 29 C 10.839096 11.846288 11.706746 10.527122 9.387299 30 C 10.316620 11.422716 11.445223 10.360540 9.133036 31 C 8.963100 10.091969 10.173953 9.140525 7.882379 32 H 7.931763 8.370275 8.093366 7.335381 6.839652 33 H 9.088243 10.046368 10.106926 9.216632 8.168146 34 H 5.105166 5.995850 5.839335 4.726826 3.539152 35 H 6.797047 8.065455 8.393851 7.543034 6.170828 36 H 2.929236 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263820 9.056500 8.681610 7.414648 6.433196 42 H 11.915811 12.912264 12.744339 11.544287 10.425916 43 H 11.040893 12.199071 12.305150 11.267144 10.007151 44 H 7.076851 8.229059 8.539999 7.771984 6.543490 45 H 5.409935 6.503119 6.797988 6.086263 4.904932 46 H 6.455309 7.445011 7.325341 6.172307 4.940647 47 H 6.782581 7.941462 8.097253 7.135681 5.821631 48 H 7.837347 8.942426 8.944957 7.838028 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626427 5.613616 6.430595 7.190477 7.201434 33 H 3.165405 3.688454 4.093109 4.082738 3.605973 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762655 4.037381 4.989132 5.046227 4.094195 36 H 7.308996 8.318932 9.601065 10.029748 9.215671 37 H 8.331561 9.142585 10.508452 11.151122 10.504489 38 H 10.046161 10.630376 12.013541 12.839049 12.368993 39 H 8.149235 8.192012 9.477445 10.607178 10.581976 40 H 5.905015 6.139406 7.478370 8.484693 8.322871 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987933 4.920300 4.975414 4.040124 45 H 3.460999 4.488559 5.708034 6.129170 5.423417 46 H 3.319638 3.649067 4.727860 5.433599 5.217410 47 H 4.007884 4.724290 5.633904 5.957101 5.405098 48 H 2.671973 3.194761 3.927394 4.236592 3.850423 31 32 33 34 35 31 C 0.000000 32 H 6.466982 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023397 4.980957 0.000000 35 H 2.827893 7.126652 4.780279 3.483905 0.000000 36 H 7.860897 8.795326 8.574534 5.230625 5.211473 37 H 9.129063 8.392887 9.261722 5.632954 6.806449 38 H 11.022822 9.122966 10.880929 7.018057 8.931551 39 H 9.437766 7.381909 9.493261 5.012850 8.081815 40 H 7.130780 6.479084 7.590493 2.756846 5.632935 41 H 3.363414 5.279374 4.251575 3.182733 4.521269 42 H 3.383811 7.968864 4.847087 6.933352 6.052406 43 H 2.132495 7.987230 4.103337 6.554122 4.562694 44 H 2.799974 5.158772 2.678047 3.644726 2.561345 45 H 4.098930 4.602301 3.784088 2.559283 3.028756 46 H 4.242237 7.414978 6.258865 2.653856 3.060114 47 H 4.428866 8.596080 6.840309 3.882052 2.514177 48 H 3.069534 7.888000 5.750277 3.754839 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708598 2.455982 0.000000 39 H 6.282683 4.951696 4.298186 0.000000 40 H 4.744362 4.292295 4.950949 2.470223 0.000000 41 H 8.221516 8.815271 10.099906 7.352032 5.456990 42 H 11.091016 12.233378 13.910214 11.583336 9.503054 43 H 9.723155 11.144946 13.113476 11.541412 9.239365 44 H 6.056355 7.087416 9.032907 8.286852 6.107803 45 H 4.864588 5.513154 7.318959 6.656133 4.598724 46 H 5.799035 6.885499 8.468984 6.399574 4.061882 47 H 5.351712 6.963003 8.869582 7.555373 5.164396 48 H 6.691916 8.110873 9.929652 8.105682 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478700 5.974519 4.513825 0.000000 45 H 4.571393 7.186930 6.069470 1.770137 0.000000 46 H 3.490846 6.387322 6.050776 4.763305 4.411526 47 H 4.893553 6.870217 5.983300 4.909184 4.829087 48 H 3.557942 5.131659 4.545009 4.417846 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724518 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525333569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000004 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2415 1734. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000000723 0.000000278 2 9 0.000000368 0.000001104 0.000000645 3 9 -0.000000342 0.000000402 -0.000000081 4 8 -0.000000146 -0.000000001 -0.000000120 5 7 0.000000753 -0.000000048 0.000000328 6 7 0.000000787 -0.000000664 0.000000243 7 7 0.000000899 -0.000000378 0.000000520 8 7 -0.000000223 0.000000012 -0.000000102 9 7 -0.000000475 -0.000002103 -0.000001121 10 6 0.000000936 -0.000000891 0.000000268 11 6 0.000000919 -0.000000111 0.000000476 12 6 0.000000452 0.000000132 0.000000377 13 6 0.000000049 0.000000308 0.000000120 14 6 -0.000000187 0.000000645 0.000000150 15 6 -0.000000583 0.000000851 -0.000000046 16 6 -0.000000098 0.000000448 0.000000070 17 6 -0.000000062 0.000000251 0.000000004 18 6 -0.000000144 -0.000000077 -0.000000091 19 6 -0.000000408 -0.000001767 -0.000000944 20 6 -0.000000236 -0.000000504 -0.000000353 21 6 -0.000000098 -0.000000687 -0.000000383 22 6 -0.000000172 -0.000001098 -0.000000532 23 6 -0.000000348 -0.000001344 -0.000000754 24 6 -0.000000472 -0.000001173 -0.000000751 25 6 -0.000000476 -0.000000720 -0.000000560 26 6 -0.000000007 0.000000574 0.000000242 27 6 -0.000000148 0.000000384 0.000000022 28 6 -0.000000204 0.000000583 0.000000157 29 6 -0.000000031 0.000000958 0.000000346 30 6 0.000000162 0.000001134 0.000000528 31 6 0.000000154 0.000000939 0.000000508 32 1 0.000000997 -0.000001134 0.000000177 33 1 0.000000927 0.000000189 0.000000711 34 1 -0.000000171 -0.000000170 -0.000000147 35 1 -0.000000020 0.000000935 0.000000352 36 1 -0.000000049 0.000000258 0.000000061 37 1 0.000000065 -0.000000518 -0.000000158 38 1 -0.000000054 -0.000001236 -0.000000514 39 1 -0.000000645 -0.000001339 -0.000000932 40 1 -0.000000529 -0.000000608 -0.000000578 41 1 -0.000000291 0.000000079 -0.000000159 42 1 -0.000000056 0.000001104 0.000000397 43 1 0.000000282 0.000001425 0.000000733 44 1 0.000000634 0.000000467 0.000000576 45 1 0.000000512 0.000000057 0.000000380 46 1 -0.000000763 0.000000546 -0.000000268 47 1 -0.000000763 0.000001040 -0.000000073 48 1 -0.000000638 0.000001023 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 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 0.000000130 RMS 0.000000031 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= 3.41D-11 DEPred=-2.45D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00241 0.00304 0.00405 0.00708 Eigenvalues --- 0.00868 0.01008 0.01426 0.01541 0.01644 Eigenvalues --- 0.01819 0.01900 0.02040 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02241 0.02262 0.02262 0.02269 Eigenvalues --- 0.02287 0.02295 0.02302 0.02344 0.02428 Eigenvalues --- 0.02512 0.02519 0.02596 0.03229 0.04387 Eigenvalues --- 0.04697 0.04951 0.05190 0.05440 0.05525 Eigenvalues --- 0.05611 0.06003 0.06743 0.06787 0.07138 Eigenvalues --- 0.07380 0.08415 0.08559 0.09545 0.12742 Eigenvalues --- 0.15289 0.15703 0.15837 0.15970 0.15993 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16021 0.16095 0.16227 0.17283 0.17390 Eigenvalues --- 0.18769 0.19414 0.21205 0.22026 0.22177 Eigenvalues --- 0.22571 0.23025 0.23267 0.23389 0.23697 Eigenvalues --- 0.24158 0.24538 0.24824 0.24942 0.24997 Eigenvalues --- 0.25090 0.25288 0.25722 0.25893 0.26586 Eigenvalues --- 0.27663 0.29234 0.29594 0.30233 0.30787 Eigenvalues --- 0.32063 0.33039 0.34076 0.34550 0.34650 Eigenvalues --- 0.34708 0.34861 0.34951 0.35105 0.35485 Eigenvalues --- 0.35534 0.35571 0.35597 0.35607 0.35671 Eigenvalues --- 0.35819 0.35942 0.36027 0.36300 0.36363 Eigenvalues --- 0.38698 0.40529 0.40782 0.42448 0.42766 Eigenvalues --- 0.43290 0.43626 0.45988 0.46111 0.46963 Eigenvalues --- 0.47075 0.47196 0.47280 0.47571 0.47921 Eigenvalues --- 0.48319 0.48656 0.49839 0.51477 0.52182 Eigenvalues --- 0.52703 0.53323 0.53996 0.55931 0.60086 Eigenvalues --- 0.64531 0.66982 1.30655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.17133909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34518761D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01162 -0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 -0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.207242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926410 6.673643 2 9 0 -1.989251 10.819236 2.821702 3 9 0 2.367734 9.376054 -0.054752 4 8 0 1.084463 8.418387 4.470002 5 7 0 1.125851 11.197503 5.089247 6 7 0 2.143295 10.918481 5.935535 7 7 0 2.702142 12.623062 4.566777 8 7 0 -0.492355 7.381522 6.489986 9 7 0 3.769327 4.254722 11.990101 10 6 0 3.060315 11.796596 5.583571 11 6 0 1.480233 12.213059 4.284115 12 6 0 -0.101811 10.427946 5.115926 13 6 0 -0.055079 9.191352 4.179725 14 6 0 -1.351200 8.339274 4.373894 15 6 0 -1.368984 7.117947 3.443981 16 6 0 -1.478362 7.879576 5.803359 17 6 0 -2.193864 7.228648 8.034158 18 6 0 -0.874546 7.012722 7.765491 19 6 0 2.985402 4.722519 11.278616 20 6 0 0.121010 6.429808 8.682266 21 6 0 -0.114491 6.371314 10.060176 22 6 0 0.818196 5.810008 10.914149 23 6 0 2.013891 5.301855 10.397248 24 6 0 2.264432 5.361909 9.023774 25 6 0 1.322492 5.922391 8.177983 26 6 0 0.069846 9.649357 2.730013 27 6 0 1.179011 9.294904 1.966260 28 6 0 1.283477 9.734324 0.658421 29 6 0 0.320692 10.524816 0.057918 30 6 0 -0.791105 10.885673 0.808394 31 6 0 -0.892894 10.445737 2.114713 32 1 0 4.018869 11.847972 6.080790 33 1 0 0.825177 12.618357 3.526591 34 1 0 0.912720 7.973405 5.322988 35 1 0 -2.207696 8.974801 4.140699 36 1 0 -2.744133 7.002848 8.934765 37 1 0 -1.027596 6.782053 10.475286 38 1 0 0.628844 5.770769 11.980395 39 1 0 3.191719 4.967749 8.624620 40 1 0 1.511269 5.963588 7.112538 41 1 0 1.954018 8.677451 2.398983 42 1 0 0.441063 10.847329 -0.969028 43 1 0 -1.579567 11.502637 0.394545 44 1 0 -0.929739 11.081046 4.841418 45 1 0 -0.239980 10.104676 6.146914 46 1 0 -0.486865 6.499190 3.616882 47 1 0 -2.259975 6.514125 3.627452 48 1 0 -1.377281 7.427903 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917690 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647830 4.234229 4.799720 0.000000 5 N 5.482026 3.871525 5.596487 2.847572 0.000000 6 N 5.977104 5.175301 6.189749 3.085350 1.352498 7 N 7.665660 5.320549 5.658040 4.506168 2.188581 8 N 2.551363 5.245464 7.415650 2.764377 4.375201 9 N 9.342028 12.661501 13.163243 9.005358 10.139623 10 C 7.254572 5.837917 6.174899 4.068947 2.084567 11 C 6.630366 4.014812 5.259470 3.819781 1.343568 12 C 4.117898 2.996498 5.825893 2.421320 1.449167 13 C 4.045199 2.869714 4.882103 1.407228 2.499294 14 C 2.847111 2.994432 5.875226 2.438842 3.849284 15 C 3.697771 3.804143 5.594930 2.960281 5.057062 16 C 1.734572 4.218162 7.165846 2.938746 4.277911 17 C 1.718390 6.332763 9.531526 4.986594 5.953556 18 C 2.540040 6.338230 8.789420 4.083363 5.355022 19 C 8.187417 11.551473 12.267115 7.976856 9.148314 20 C 3.984813 7.620137 9.490185 4.756664 6.053958 21 C 4.699687 8.700244 10.839818 6.072729 7.038515 22 C 6.072294 9.922794 11.637635 6.957124 7.940356 23 C 6.758201 10.190954 11.223573 6.760832 7.982616 24 C 6.291557 9.292036 9.926916 5.609921 7.129588 25 C 4.977353 7.977248 8.988784 4.476133 6.116025 26 C 5.273576 2.370001 3.620760 2.360571 3.012953 27 C 6.427568 3.618461 2.346089 2.654420 3.657288 28 C 7.590277 4.070328 1.346323 4.037257 4.668828 29 C 7.835906 3.614004 2.350049 4.948422 5.139558 30 C 6.923962 2.343795 3.605862 4.797149 4.700815 31 C 5.610602 1.356957 4.059864 3.683406 3.672647 32 H 8.042848 6.912124 6.817734 4.792435 3.126630 33 H 6.810512 3.413899 5.071294 4.312425 2.133336 34 H 4.118834 4.772486 5.744960 0.977286 3.239578 35 H 2.847529 2.278028 6.220721 3.355049 4.117364 36 H 2.453644 7.245978 10.610122 6.049463 6.881855 37 H 4.423395 8.706375 11.363925 6.572808 7.289921 38 H 6.768921 10.780682 12.683319 7.976432 8.785465 39 H 7.115223 9.734280 9.769524 5.797265 7.454966 40 H 4.919303 7.364933 7.984265 3.631968 5.624600 41 H 6.569807 4.507250 2.584573 2.261054 3.778100 42 H 8.867510 4.502982 2.590871 5.991392 6.106902 43 H 7.360184 2.554598 4.506152 5.763593 5.427027 44 H 4.183835 2.295727 6.144331 3.359273 2.073748 45 H 3.538287 3.824602 6.766958 2.722087 2.044120 46 H 4.193673 4.642443 5.468636 2.623014 5.181010 47 H 3.433584 4.388224 6.570004 3.939717 5.961098 48 H 4.592872 3.472089 4.882122 3.366830 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445689 6.432518 0.000000 9 N 9.149176 11.237159 7.628241 0.000000 10 C 1.317532 1.358383 5.738984 9.920998 0.000000 11 C 2.200630 1.319493 5.665750 11.311821 2.087747 12 C 2.439854 3.603089 3.364709 10.017419 3.477203 13 C 3.301317 4.419130 2.967154 9.999918 4.296948 14 C 4.615466 5.900646 2.476439 10.045395 5.733922 15 C 5.743518 6.938373 3.180581 10.374799 6.788688 16 C 4.729568 6.442547 1.300663 8.885583 5.999245 17 C 6.068776 8.068043 2.302818 7.749411 7.380917 18 C 5.264129 7.382437 1.381664 6.857073 6.567295 19 C 8.224816 10.370516 6.488148 1.157403 9.081945 20 C 5.637584 7.871206 2.467401 5.383585 6.858851 21 C 6.541177 8.786081 3.729552 4.825828 7.717065 22 C 7.255273 9.500321 4.874466 3.505105 8.323546 23 C 7.174268 9.384464 5.086549 2.591374 8.151574 24 C 6.358253 8.531164 4.254267 3.505662 7.339866 25 C 5.537437 7.735841 2.876120 4.827045 6.652615 26 C 4.023088 4.375569 4.426798 11.337436 4.657933 27 C 4.395565 4.489906 5.188314 11.514797 4.783588 28 C 5.476262 5.062871 6.534249 12.830138 5.627363 29 C 6.166299 5.513960 7.205057 13.913452 6.297285 30 C 5.907568 5.417263 6.681977 13.776706 6.202059 31 C 4.903123 4.865968 5.356572 12.553416 5.430070 32 H 2.098292 2.150993 6.361428 9.624950 1.081060 33 H 3.229555 2.145928 6.159712 12.257627 3.146792 34 H 3.250077 5.039166 1.920012 8.151025 4.392819 35 H 5.092195 6.131710 3.316638 10.936959 6.147874 36 H 6.943667 8.962591 3.345271 7.701456 8.240276 37 H 6.911868 9.107074 4.065521 5.629612 8.110828 38 H 8.082873 10.306029 5.830626 3.487281 9.118225 39 H 6.613742 8.678110 4.894422 3.488337 7.476524 40 H 5.131838 7.228255 2.532314 5.640006 6.225855 41 H 4.191091 4.563646 4.939685 10.716596 4.592882 42 H 7.111656 6.237855 8.277680 14.915724 7.120263 43 H 6.701008 6.082426 7.437743 14.683319 6.967130 44 H 3.266046 3.955225 4.073765 10.944568 4.121084 45 H 2.527243 4.182724 2.756259 9.189088 3.751253 46 H 5.641279 6.969496 3.005539 9.657308 6.671797 47 H 6.641866 7.926162 3.474328 10.554206 7.748315 48 H 6.090537 6.952419 4.187097 11.338879 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390987 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897798 3.918828 2.562552 1.535152 0.000000 16 C 5.462642 2.976851 2.526396 1.506938 2.481673 17 C 7.239210 4.809186 4.825273 3.916772 4.665019 18 C 6.686438 4.391021 4.275005 3.672856 4.350975 19 C 10.358415 8.947711 8.922401 8.919766 9.277945 20 C 7.391698 5.362232 5.284885 4.937158 5.489375 21 C 8.368513 6.395470 6.521951 6.142973 6.775341 22 C 9.240926 7.469348 7.586077 7.340191 7.892900 23 C 9.242290 7.658026 7.620132 7.538604 7.942918 24 C 8.367651 6.821665 6.596178 6.599915 6.886179 25 C 7.399972 5.630706 5.345079 5.240329 5.575318 26 C 3.313155 2.515600 1.525463 2.537328 2.998002 27 C 3.738826 3.583948 2.536361 3.621036 3.662660 28 C 4.396419 4.719055 3.806065 4.763657 4.651916 29 C 4.696323 5.076548 4.348405 5.118542 5.091874 30 C 4.359079 4.386282 3.844260 4.417086 4.634223 31 C 3.668986 3.103773 2.557282 3.122680 3.614941 32 H 3.131453 4.464016 5.221947 6.637929 7.639035 33 H 1.080374 2.860628 3.598027 4.874945 5.922472 34 H 4.401817 2.664004 1.930564 2.481929 3.077116 35 H 4.909959 2.738147 2.163834 1.091724 2.153313 36 H 8.162114 5.770329 5.884808 4.952559 5.661535 37 H 8.609043 6.547698 6.810624 6.305287 7.047596 38 H 10.072770 8.327310 8.545092 8.269018 8.869981 39 H 8.617638 7.278188 6.938127 7.076296 7.229273 40 H 6.859798 5.149658 4.633929 4.619284 4.804863 41 H 4.034689 3.830462 2.733424 3.865114 3.816598 42 H 5.526355 6.123500 5.431213 6.168416 6.054685 43 H 4.999583 5.062624 4.689743 5.088638 5.344989 44 H 2.720295 1.089660 2.184905 2.813098 4.225152 45 H 3.297640 1.089280 2.176737 2.737710 4.183425 46 H 6.079718 4.222620 2.784056 2.169344 1.091279 47 H 6.848227 4.710756 3.511996 2.171224 1.091846 48 H 5.884008 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027138 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418993 23 C 6.320150 5.196338 4.265710 1.433971 2.792211 24 C 5.542402 4.933605 3.763196 2.452128 2.418945 25 C 4.161033 3.753899 2.487157 3.717377 1.398332 26 C 3.869693 6.254451 5.761922 10.288479 6.767379 27 C 4.877306 7.243279 6.561748 10.530419 7.377864 28 C 6.126845 8.530639 7.910412 11.866056 8.755183 29 C 6.576016 8.989334 8.553951 12.910128 9.549259 30 C 5.870146 8.219077 7.962908 12.722894 9.093104 31 C 4.531452 6.861633 6.611899 11.479265 7.764563 32 H 6.785623 7.984476 7.082610 8.880176 7.163622 33 H 5.739861 7.647335 7.230524 11.274073 8.085479 34 H 2.440662 4.189985 3.175382 7.094630 3.780773 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742031 2.723898 4.581613 2.158308 38 H 6.858802 5.066151 4.644141 2.672956 3.401453 39 H 6.184490 5.870675 4.631904 2.673275 3.401499 40 H 3.784554 4.022161 2.686847 4.590155 2.148075 41 H 4.899756 7.145569 6.290589 9.775128 6.920366 42 H 7.639173 10.054604 9.629478 13.928092 10.619058 43 H 6.510920 8.775422 8.659517 13.611464 9.864678 44 H 3.387584 5.160675 5.010439 9.858839 6.122924 45 H 2.569570 3.956121 3.547202 8.105867 4.479172 46 H 2.769334 4.791480 4.198210 8.597404 5.102199 47 H 2.685134 4.464747 4.392195 9.447970 5.588143 48 H 3.436934 5.698754 5.407212 10.257787 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031863 9.070871 9.025883 7.925266 6.718613 27 C 8.702414 9.609340 9.366057 8.151999 7.069649 28 C 10.082517 10.990755 10.724972 9.489964 8.430668 29 C 10.839102 11.846295 11.706750 10.527123 9.387299 30 C 10.316623 11.422720 11.445224 10.360538 9.133034 31 C 8.963103 10.091972 10.173952 9.140521 7.882375 32 H 7.931832 8.370345 8.093417 7.335408 6.839676 33 H 9.088249 10.046377 10.106937 9.216643 8.168153 34 H 5.105175 5.995858 5.839338 4.726823 3.539148 35 H 6.797048 8.065456 8.393851 7.543033 6.170827 36 H 2.929232 4.246295 5.260326 5.271273 4.275225 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263830 9.056511 8.681618 7.414650 6.433197 42 H 11.915817 12.912271 12.744344 11.544289 10.425917 43 H 11.040894 12.199072 12.305149 11.267141 10.007147 44 H 7.076838 8.229045 8.539979 7.771959 6.543464 45 H 5.409932 6.503111 6.797968 6.086234 4.904903 46 H 6.455311 7.445016 7.325350 6.172319 4.940659 47 H 6.782583 7.941465 8.097262 7.135695 5.821645 48 H 7.837350 8.942430 8.944963 7.838037 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626402 5.613583 6.430549 7.190427 7.201391 33 H 3.165442 3.688519 4.093175 4.082782 3.605988 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094193 36 H 7.308996 8.318933 9.601066 10.029747 9.215669 37 H 8.331569 9.142596 10.508463 11.151130 10.504495 38 H 10.046168 10.630387 12.013551 12.839057 12.368998 39 H 8.149229 8.192010 9.477444 10.607176 10.581971 40 H 5.905008 6.139401 7.478366 8.484689 8.322865 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987940 4.920310 4.975424 4.040133 45 H 3.460999 4.488556 5.708032 6.129172 5.423421 46 H 3.319641 3.649071 4.727864 5.433603 5.217414 47 H 4.007885 4.724290 5.633904 5.957102 5.405100 48 H 2.671974 3.194760 3.927394 4.236593 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466950 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023415 4.980992 0.000000 35 H 2.827892 7.126652 4.780267 3.483906 0.000000 36 H 7.860895 8.795373 8.574513 5.230630 5.211471 37 H 9.129069 8.392969 9.261726 5.632967 6.806451 38 H 11.022826 9.123048 10.880939 7.018067 8.931552 39 H 9.437760 7.381918 9.493273 5.012842 8.081813 40 H 7.130772 6.479085 7.590500 2.756831 5.632933 41 H 3.363414 5.279348 4.251649 3.182733 4.521267 42 H 3.383811 7.968809 4.847130 6.933351 6.052404 43 H 2.132495 7.987185 4.103332 6.554122 4.562693 44 H 2.799981 5.158772 2.678027 3.644721 2.561337 45 H 4.098934 4.602308 3.784078 2.559275 3.028766 46 H 4.242241 7.414982 6.258899 2.653855 3.060114 47 H 4.428867 8.596084 6.840320 3.882053 2.514176 48 H 3.069537 7.887988 5.750301 3.754836 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708594 2.455981 0.000000 39 H 6.282687 4.951695 4.298186 0.000000 40 H 4.744367 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815284 10.099919 7.352031 5.456985 42 H 11.091015 12.233386 13.910222 11.583335 9.503051 43 H 9.723151 11.144950 13.113478 11.541407 9.239359 44 H 6.056336 7.087410 9.032896 8.286823 6.107772 45 H 4.864590 5.513163 7.318956 6.656096 4.598686 46 H 5.799035 6.885499 8.468988 6.399589 4.061898 47 H 5.351712 6.963000 8.869583 7.555391 5.164416 48 H 6.691916 8.110873 9.929655 8.105692 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974530 4.513834 0.000000 45 H 4.571388 7.186931 6.069476 1.770136 0.000000 46 H 3.490847 6.387327 6.050780 4.763300 4.411524 47 H 4.893552 6.870218 5.983301 4.909176 4.829092 48 H 3.557939 5.131660 4.545013 4.417844 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520819833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000003 -0.000005 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2575. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2575. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1364 251. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000021 0.000000720 0.000000230 2 9 0.000000374 0.000001099 0.000000656 3 9 -0.000000326 0.000000409 -0.000000101 4 8 -0.000000120 -0.000000109 0.000000024 5 7 0.000000595 -0.000000435 0.000000488 6 7 0.000000347 -0.000000068 0.000000242 7 7 0.000001565 -0.000000589 0.000000465 8 7 -0.000000264 0.000000106 -0.000000199 9 7 -0.000000586 -0.000002044 -0.000001240 10 6 0.000000995 -0.000000787 0.000000246 11 6 0.000000730 -0.000000334 0.000000678 12 6 0.000000608 0.000000150 0.000000347 13 6 -0.000000020 0.000000560 0.000000080 14 6 -0.000000184 0.000000570 0.000000212 15 6 -0.000000593 0.000000851 -0.000000055 16 6 -0.000000105 0.000000433 0.000000108 17 6 -0.000000158 0.000000267 0.000000073 18 6 -0.000000144 -0.000000065 -0.000000194 19 6 -0.000000154 -0.000001921 -0.000000705 20 6 -0.000000198 -0.000000531 -0.000000322 21 6 -0.000000083 -0.000000668 -0.000000313 22 6 -0.000000193 -0.000001043 -0.000000521 23 6 -0.000000508 -0.000001253 -0.000000822 24 6 -0.000000527 -0.000001161 -0.000000893 25 6 -0.000000397 -0.000000803 -0.000000567 26 6 -0.000000018 0.000000523 0.000000212 27 6 -0.000000203 0.000000407 0.000000095 28 6 -0.000000215 0.000000570 0.000000186 29 6 -0.000000026 0.000000979 0.000000297 30 6 0.000000140 0.000001123 0.000000541 31 6 0.000000218 0.000000847 0.000000561 32 1 0.000000972 -0.000001080 0.000000189 33 1 0.000000875 0.000000258 0.000000495 34 1 -0.000000118 -0.000000119 -0.000000184 35 1 -0.000000037 0.000000928 0.000000353 36 1 -0.000000039 0.000000224 0.000000080 37 1 0.000000063 -0.000000471 -0.000000148 38 1 -0.000000036 -0.000001209 -0.000000506 39 1 -0.000000637 -0.000001397 -0.000000938 40 1 -0.000000545 -0.000000643 -0.000000582 41 1 -0.000000288 0.000000122 -0.000000166 42 1 -0.000000062 0.000001107 0.000000397 43 1 0.000000258 0.000001421 0.000000715 44 1 0.000000653 0.000000479 0.000000591 45 1 0.000000544 0.000000003 0.000000260 46 1 -0.000000782 0.000000551 -0.000000283 47 1 -0.000000759 0.000001028 -0.000000076 48 1 -0.000000631 0.000000996 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002044 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 0.000000413 RMS 0.000000107 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= -6.55D-11 DEPred=-1.21D-11 R= 5.42D+00 Trust test= 5.42D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00302 0.00396 0.00425 0.00684 Eigenvalues --- 0.00882 0.01017 0.01408 0.01545 0.01639 Eigenvalues --- 0.01819 0.01905 0.02055 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02236 0.02240 0.02262 0.02264 0.02269 Eigenvalues --- 0.02288 0.02296 0.02304 0.02343 0.02449 Eigenvalues --- 0.02511 0.02523 0.02599 0.03230 0.04370 Eigenvalues --- 0.04690 0.04932 0.05173 0.05439 0.05525 Eigenvalues --- 0.05611 0.06000 0.06634 0.06735 0.07101 Eigenvalues --- 0.07233 0.08389 0.08555 0.09527 0.12795 Eigenvalues --- 0.15113 0.15695 0.15821 0.15972 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16013 Eigenvalues --- 0.16019 0.16088 0.16216 0.17286 0.17335 Eigenvalues --- 0.18779 0.19379 0.21169 0.22022 0.22125 Eigenvalues --- 0.22650 0.23044 0.23245 0.23366 0.23704 Eigenvalues --- 0.24152 0.24549 0.24823 0.24947 0.25000 Eigenvalues --- 0.25106 0.25221 0.25708 0.25892 0.26602 Eigenvalues --- 0.27561 0.29175 0.29598 0.30200 0.30787 Eigenvalues --- 0.32018 0.33038 0.34046 0.34539 0.34647 Eigenvalues --- 0.34707 0.34827 0.34944 0.35107 0.35482 Eigenvalues --- 0.35533 0.35571 0.35595 0.35606 0.35670 Eigenvalues --- 0.35818 0.35951 0.36026 0.36293 0.36356 Eigenvalues --- 0.38556 0.40486 0.40886 0.42434 0.42753 Eigenvalues --- 0.43275 0.43599 0.45949 0.46110 0.46957 Eigenvalues --- 0.47038 0.47164 0.47279 0.47539 0.47889 Eigenvalues --- 0.48301 0.48653 0.49760 0.51451 0.52175 Eigenvalues --- 0.52697 0.53338 0.54005 0.55915 0.60044 Eigenvalues --- 0.64540 0.66939 1.30692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.50708214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14704011D-03 Quartic linear search produced a step of -0.13938. Iteration 1 RMS(Cart)= 0.00003815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 -0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 -0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 0.00000 0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 -0.00000 0.00000 0.00000 1.91524 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 -0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 -0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 0.00000 -0.00000 0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 -0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 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 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 0.00000 -0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 0.00000 0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 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 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27099 0.00000 0.00000 0.00001 0.00001 1.27100 D6 -0.83646 -0.00000 0.00000 0.00001 0.00001 -0.83644 D7 -2.93528 -0.00000 0.00000 0.00001 0.00001 -2.93526 D8 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 -0.00000 -0.00000 0.00000 0.00000 3.11825 D10 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-0.00000 -3.14105 D119 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D120 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00387 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 0.000166 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.102911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926465 6.673669 2 9 0 -1.989253 10.819213 2.821684 3 9 0 2.367767 9.376053 -0.054728 4 8 0 1.084470 8.418402 4.470023 5 7 0 1.125831 11.197535 5.089231 6 7 0 2.143284 10.918531 5.935514 7 7 0 2.702095 12.623121 4.566751 8 7 0 -0.492354 7.381519 6.489992 9 7 0 3.769309 4.254634 11.990071 10 6 0 3.060288 11.796661 5.583543 11 6 0 1.480189 12.213099 4.284100 12 6 0 -0.101820 10.427960 5.115921 13 6 0 -0.055075 9.191358 4.179732 14 6 0 -1.351193 8.339274 4.373901 15 6 0 -1.368963 7.117939 3.444000 16 6 0 -1.478356 7.879589 5.803370 17 6 0 -2.193852 7.228698 8.034182 18 6 0 -0.874541 7.012738 7.765503 19 6 0 2.985388 4.722449 11.278594 20 6 0 0.121010 6.429803 8.682270 21 6 0 -0.114476 6.371321 10.060183 22 6 0 0.818207 5.809996 10.914148 23 6 0 2.013882 5.301807 10.397235 24 6 0 2.264408 5.361849 9.023758 25 6 0 1.322473 5.922352 8.177975 26 6 0 0.069855 9.649352 2.730018 27 6 0 1.179030 9.294905 1.966275 28 6 0 1.283500 9.734316 0.658434 29 6 0 0.320711 10.524793 0.057917 30 6 0 -0.791095 10.885644 0.808383 31 6 0 -0.892888 10.445718 2.114705 32 1 0 4.018844 11.848053 6.080756 33 1 0 0.825122 12.618387 3.526579 34 1 0 0.912722 7.973417 5.323005 35 1 0 -2.207691 8.974793 4.140695 36 1 0 -2.744117 7.002916 8.934796 37 1 0 -1.027565 6.782087 10.475302 38 1 0 0.628866 5.770766 11.980397 39 1 0 3.191680 4.967661 8.624594 40 1 0 1.511238 5.963539 7.112528 41 1 0 1.954041 8.677465 2.399008 42 1 0 0.441085 10.847299 -0.969030 43 1 0 -1.579561 11.502596 0.394524 44 1 0 -0.929758 11.081046 4.841408 45 1 0 -0.239983 10.104701 6.146914 46 1 0 -0.486843 6.499186 3.616914 47 1 0 -2.259953 6.514114 3.627469 48 1 0 -1.377253 7.427885 2.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917674 0.000000 3 F 8.714960 5.416648 0.000000 4 O 4.647820 4.234228 4.799721 0.000000 5 N 5.481997 3.871517 5.596474 2.847580 0.000000 6 N 5.977084 5.175294 6.189720 3.085352 1.352497 7 N 7.665629 5.320535 5.658030 4.506188 2.188581 8 N 2.551363 5.245468 7.415647 2.764377 4.375230 9 N 9.342029 12.661518 13.163223 9.005356 10.139696 10 C 7.254548 5.837905 6.174871 4.068958 2.084567 11 C 6.630331 4.014799 5.259473 3.819802 1.343568 12 C 4.117867 2.996499 5.825889 2.421321 1.449167 13 C 4.045187 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994428 5.875230 2.438842 3.849286 15 C 3.697793 3.804138 5.594938 2.960280 5.057063 16 C 1.734572 4.218157 7.165848 2.938743 4.277914 17 C 1.718390 6.332756 9.531525 4.986584 5.953545 18 C 2.540040 6.338232 8.789416 4.083357 5.355039 19 C 8.187418 11.551489 12.267097 7.976854 9.148383 20 C 3.984813 7.620144 9.490176 4.756659 6.053995 21 C 4.699690 8.700253 10.839805 6.072718 7.038541 22 C 6.072296 9.922805 11.637618 6.957114 7.940395 23 C 6.758201 10.190967 11.223557 6.760829 7.982678 24 C 6.291556 9.292049 9.926904 5.609926 7.129663 25 C 4.977351 7.977257 8.988776 4.476139 6.116091 26 C 5.273569 2.370001 3.620760 2.360571 3.012946 27 C 6.427566 3.618460 2.346089 2.654421 3.657279 28 C 7.590276 4.070327 1.346323 4.037258 4.668815 29 C 7.835903 3.614004 2.350049 4.948423 5.139545 30 C 6.923955 2.343795 3.605861 4.797149 4.700802 31 C 5.610591 1.356957 4.059864 3.683405 3.672637 32 H 8.042829 6.912112 6.817699 4.792444 3.126631 33 H 6.810471 3.413885 5.071316 4.312449 2.133337 34 H 4.118823 4.772486 5.744960 0.977286 3.239600 35 H 2.847529 2.278023 6.220724 3.355049 4.117362 36 H 2.453644 7.245969 10.610121 6.049452 6.881837 37 H 4.423399 8.706382 11.363911 6.572792 7.289928 38 H 6.768924 10.780695 12.683300 7.976419 8.785497 39 H 7.115220 9.734295 9.769513 5.797276 7.455056 40 H 4.919299 7.364940 7.984263 3.631985 5.624676 41 H 6.569807 4.507250 2.584573 2.261054 3.778093 42 H 8.867508 4.502982 2.590871 5.991392 6.106887 43 H 7.360176 2.554598 4.506152 5.763593 5.427014 44 H 4.183791 2.295729 6.144333 3.359272 2.073748 45 H 3.538257 3.824608 6.766953 2.722084 2.044120 46 H 4.193692 4.642441 5.468648 2.623015 5.181015 47 H 3.433621 4.388217 6.570012 3.939717 5.961100 48 H 4.592893 3.472085 4.882128 3.366827 5.264957 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445728 6.432554 0.000000 9 N 9.149270 11.237267 7.628240 0.000000 10 C 1.317532 1.358383 5.739024 9.921113 0.000000 11 C 2.200629 1.319493 5.665780 11.311906 2.087746 12 C 2.439854 3.603090 3.364728 10.017461 3.477203 13 C 3.301314 4.419136 2.967159 9.999927 4.296949 14 C 4.615471 5.900650 2.476437 10.045389 5.733927 15 C 5.743520 6.938379 3.180563 10.374761 6.788693 16 C 4.729578 6.442553 1.300663 8.885581 5.999255 17 C 6.068775 8.068034 2.302818 7.749412 7.380915 18 C 5.264157 7.382461 1.381663 6.857073 6.567324 19 C 8.224906 10.370617 6.488147 1.157403 9.082053 20 C 5.637636 7.871256 2.467400 5.383585 6.858908 21 C 6.541215 8.786117 3.729551 4.825828 7.717107 22 C 7.255327 9.500377 4.874465 3.505105 8.323608 23 C 7.174349 9.384551 5.086547 2.591375 8.151669 24 C 6.358352 8.531269 4.254265 3.505662 7.339980 25 C 5.537523 7.735928 2.876117 4.827045 6.652712 26 C 4.023074 4.375565 4.426799 11.337438 4.657921 27 C 4.395544 4.489902 5.188313 11.514788 4.783570 28 C 5.476236 5.062859 6.534247 12.830127 5.627338 29 C 6.166275 5.513942 7.205056 13.913447 6.297259 30 C 5.907549 5.417244 6.681978 13.776709 6.202037 31 C 4.903109 4.865955 5.356573 12.553423 5.430054 32 H 2.098292 2.150992 6.361471 9.625086 1.081060 33 H 3.229555 2.145928 6.159736 12.257703 3.146792 34 H 3.250100 5.039198 1.920010 8.151024 4.392848 35 H 5.092198 6.131706 3.316640 10.936962 6.147874 36 H 6.943660 8.962574 3.345271 7.701459 8.240267 37 H 6.911883 9.107085 4.065521 5.629613 8.110845 38 H 8.082917 10.306074 5.830626 3.487281 9.118276 39 H 6.613860 8.678240 4.894419 3.488337 7.476663 40 H 5.131938 7.228357 2.532311 5.640006 6.225967 41 H 4.191069 4.563649 4.939684 10.716581 4.592867 42 H 7.111630 6.237835 8.277678 14.915716 7.120233 43 H 6.700991 6.082404 7.437744 14.683326 6.967108 44 H 3.266047 3.955223 4.073776 10.944610 4.121085 45 H 2.527246 4.182723 2.756286 9.189134 3.751254 46 H 5.641284 6.969511 3.005515 9.657256 6.671807 47 H 6.641871 7.926167 3.474310 10.554162 7.748322 48 H 6.090532 6.952419 4.187081 11.338838 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390995 1.551715 0.000000 14 C 4.799095 2.544432 1.563225 0.000000 15 C 5.897804 3.918828 2.562552 1.535152 0.000000 16 C 5.462644 2.976849 2.526394 1.506937 2.481673 17 C 7.239195 4.809170 4.825265 3.916773 4.665027 18 C 6.686455 4.391027 4.275004 3.672854 4.350966 19 C 10.358494 8.947751 8.922410 8.919761 9.277909 20 C 7.391737 5.362253 5.284888 4.937155 5.489355 21 C 8.368540 6.395483 6.521950 6.142972 6.775326 22 C 9.240968 7.469370 7.586079 7.340189 7.892879 23 C 9.242359 7.658061 7.620139 7.538599 7.942886 24 C 8.367735 6.821708 6.596190 6.599908 6.886140 25 C 7.400043 5.630745 5.345089 5.240322 5.575282 26 C 3.313157 2.515599 1.525463 2.537328 2.998003 27 C 3.738832 3.583945 2.536361 3.621039 3.662666 28 C 4.396419 4.719052 3.806065 4.763659 4.651921 29 C 4.696317 5.076546 4.348405 5.118542 5.091877 30 C 4.359069 4.386281 3.844259 4.417084 4.634222 31 C 3.668979 3.103772 2.557281 3.122678 3.614939 32 H 3.131453 4.464016 5.221947 6.637934 7.639039 33 H 1.080374 2.860629 3.598038 4.874947 5.922479 34 H 4.401846 2.664012 1.930565 2.481926 3.077107 35 H 4.909955 2.738148 2.163835 1.091724 2.153313 36 H 8.162091 5.770308 5.884798 4.952560 5.661547 37 H 8.609048 6.547698 6.810618 6.305288 7.047592 38 H 10.072804 8.327327 8.545091 8.269016 8.869964 39 H 8.617741 7.278241 6.938143 7.076288 7.229226 40 H 6.859881 5.149704 4.633944 4.619274 4.804819 41 H 4.034701 3.830459 2.733424 3.865119 3.816606 42 H 5.526348 6.123498 5.431213 6.168417 6.054688 43 H 4.999569 5.062624 4.689743 5.088635 5.344986 44 H 2.720291 1.089660 2.184904 2.813091 4.225147 45 H 3.297637 1.089280 2.176738 2.737717 4.183429 46 H 6.079733 4.222621 2.784058 2.169344 1.091279 47 H 6.848230 4.710756 3.511996 2.171224 1.091846 48 H 5.884010 4.244484 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605453 5.699674 0.000000 20 C 3.598322 2.533148 1.473566 4.226182 0.000000 21 C 4.717574 3.027140 2.500934 3.716512 1.399113 22 C 5.973063 4.402206 3.771731 2.451990 2.418992 23 C 6.320149 5.196339 4.265710 1.433972 2.792210 24 C 5.542400 4.933605 3.763195 2.452128 2.418945 25 C 4.161030 3.753899 2.487156 3.717377 1.398332 26 C 3.869691 6.254446 5.761920 10.288481 6.767379 27 C 4.877306 7.243275 6.561744 10.530411 7.377859 28 C 6.126845 8.530637 7.910408 11.866045 8.755178 29 C 6.576015 8.989331 8.553948 12.910123 9.549256 30 C 5.870144 8.219073 7.962907 12.722897 9.093105 31 C 4.531449 6.861627 6.611898 11.479272 7.764565 32 H 6.785636 7.984479 7.082645 8.880303 7.163687 33 H 5.739859 7.647315 7.230534 11.274143 8.085511 34 H 2.440657 4.189974 3.175375 7.094630 3.780769 35 H 2.120351 4.267116 4.331995 9.797964 5.703133 36 H 3.489489 1.079293 2.205143 6.597056 2.932777 37 H 4.820236 2.742034 2.723899 4.581614 2.158308 38 H 6.858803 5.066153 4.644142 2.672956 3.401453 39 H 6.184486 5.870675 4.631903 2.673275 3.401499 40 H 3.784549 4.022159 2.686845 4.590156 2.148075 41 H 4.899758 7.145566 6.290585 9.775114 6.920359 42 H 7.639173 10.054601 9.629476 13.928085 10.619054 43 H 6.510917 8.775417 8.659516 13.611471 9.864680 44 H 3.387573 5.160651 5.010440 9.858878 6.122939 45 H 2.569574 3.956106 3.547214 8.105911 4.479198 46 H 2.769332 4.791485 4.198195 8.597356 5.102170 47 H 2.685137 4.464764 4.392188 9.447929 5.588122 48 H 3.436934 5.698762 5.407203 10.257749 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070870 9.025884 7.925270 6.718617 27 C 8.702405 9.609330 9.366049 8.151996 7.069647 28 C 10.082508 10.990745 10.724963 9.489957 8.430663 29 C 10.839098 11.846289 11.706745 10.527119 9.387296 30 C 10.316624 11.422721 11.445226 10.360540 9.133035 31 C 8.963105 10.091975 10.173958 9.140528 7.882379 32 H 7.931882 8.370418 8.093527 7.335540 6.839786 33 H 9.088270 10.046413 10.106997 9.216716 8.168214 34 H 5.105164 5.995849 5.839337 4.726829 3.539155 35 H 6.797055 8.065462 8.393854 7.543032 6.170825 36 H 2.929235 4.246298 5.260328 5.271274 4.275225 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263816 9.056495 8.681605 7.414644 6.433194 42 H 11.915812 12.912265 12.744338 11.544283 10.425912 43 H 11.040898 12.199078 12.305155 11.267145 10.007150 44 H 7.076849 8.229066 8.540012 7.771998 6.543496 45 H 5.409949 6.503136 6.798008 6.086283 4.904948 46 H 6.455287 7.444983 7.325305 6.172267 4.940611 47 H 6.782571 7.941444 8.097226 7.135648 5.821603 48 H 7.837335 8.942408 8.944930 7.837996 6.554858 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626388 5.613560 6.430518 7.190396 7.201365 33 H 3.165454 3.688540 4.093193 4.082791 3.605987 34 H 3.200432 3.617304 4.999647 5.880574 5.636122 35 H 2.762654 4.037382 4.989132 5.046225 4.094191 36 H 7.308989 8.318928 9.601063 10.029743 9.215663 37 H 8.331564 9.142585 10.508453 11.151125 10.504495 38 H 10.046164 10.630374 12.013539 12.839051 12.369000 39 H 8.149236 8.192009 9.477440 10.607174 10.581974 40 H 5.905014 6.139404 7.478365 8.484687 8.322866 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987941 4.920311 4.975427 4.040136 45 H 3.460999 4.488553 5.708029 6.129171 5.423422 46 H 3.319645 3.649080 4.727873 5.433609 5.217416 47 H 4.007885 4.724295 5.633909 5.957102 5.405096 48 H 2.671974 3.194764 3.927398 4.236595 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466932 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434601 5.023443 4.981020 0.000000 35 H 2.827890 7.126654 4.780258 3.483904 0.000000 36 H 7.860888 8.795369 8.574484 5.230618 5.211473 37 H 9.129069 8.392990 9.261727 5.632951 6.806460 38 H 11.022830 9.123109 10.880967 7.018055 8.931560 39 H 9.437768 7.382080 9.493364 5.012854 8.081811 40 H 7.130777 6.479209 7.590571 2.756850 5.632927 41 H 3.363414 5.279328 4.251674 3.182733 4.521271 42 H 3.383811 7.968773 4.847137 6.933351 6.052404 43 H 2.132495 7.987159 4.103323 6.554122 4.562690 44 H 2.799984 5.158773 2.678021 3.644725 2.561330 45 H 4.098937 4.602310 3.784074 2.559282 3.028775 46 H 4.242242 7.414992 6.258916 2.653843 3.060114 47 H 4.428863 8.596092 6.840322 3.882044 2.514175 48 H 3.069534 7.887984 5.750307 3.754826 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282688 4.951695 4.298186 0.000000 40 H 4.744366 4.292295 4.950948 2.470224 0.000000 41 H 8.221515 8.815268 10.099900 7.352028 5.456989 42 H 11.091012 12.233381 13.910216 11.583330 9.503048 43 H 9.723146 11.144954 13.113485 11.541412 9.239360 44 H 6.056307 7.087409 9.032914 8.286870 6.107808 45 H 4.864570 5.513165 7.318976 6.656154 4.598739 46 H 5.799043 6.885485 8.468958 6.399528 4.061842 47 H 5.351734 6.963002 8.869568 7.555334 5.164362 48 H 6.691927 8.110869 9.929637 8.105643 5.719862 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974533 4.513838 0.000000 45 H 4.571382 7.186930 6.069479 1.770137 0.000000 46 H 3.490860 6.387333 6.050780 4.763297 4.411527 47 H 4.893561 6.870219 5.983296 4.909168 4.829098 48 H 3.557945 5.131662 4.545010 4.417840 4.744994 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724514 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515298154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000030 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2037. 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 4.00D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2210 1158. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000181 0.000000732 0.000000297 2 9 0.000000365 0.000001105 0.000000654 3 9 -0.000000355 0.000000383 -0.000000071 4 8 0.000000049 0.000000106 -0.000000134 5 7 0.000000576 0.000000403 0.000000610 6 7 0.000000932 -0.000000828 0.000000448 7 7 0.000000686 -0.000000460 0.000000711 8 7 -0.000000199 0.000000126 -0.000000097 9 7 -0.000000424 -0.000002115 -0.000001064 10 6 0.000001003 -0.000000712 0.000000176 11 6 0.000001096 -0.000000421 -0.000000085 12 6 0.000000425 0.000000153 0.000000266 13 6 -0.000000123 0.000000152 0.000000126 14 6 -0.000000033 0.000000840 0.000000203 15 6 -0.000000698 0.000000801 -0.000000072 16 6 0.000000000 0.000000330 0.000000157 17 6 -0.000000025 0.000000088 -0.000000048 18 6 -0.000000216 -0.000000017 -0.000000025 19 6 -0.000000550 -0.000001704 -0.000001076 20 6 -0.000000276 -0.000000495 -0.000000352 21 6 -0.000000073 -0.000000602 -0.000000329 22 6 -0.000000234 -0.000001104 -0.000000531 23 6 -0.000000253 -0.000001372 -0.000000735 24 6 -0.000000457 -0.000001143 -0.000000744 25 6 -0.000000464 -0.000000834 -0.000000591 26 6 -0.000000075 0.000000550 0.000000139 27 6 -0.000000099 0.000000326 0.000000015 28 6 -0.000000240 0.000000647 0.000000050 29 6 0.000000011 0.000000915 0.000000370 30 6 0.000000165 0.000001134 0.000000582 31 6 0.000000079 0.000001051 0.000000367 32 1 0.000000998 -0.000001187 0.000000187 33 1 0.000000982 0.000000220 0.000000789 34 1 -0.000000210 -0.000000179 -0.000000160 35 1 0.000000001 0.000000940 0.000000395 36 1 -0.000000048 0.000000255 0.000000062 37 1 0.000000071 -0.000000527 -0.000000163 38 1 -0.000000075 -0.000001240 -0.000000494 39 1 -0.000000633 -0.000001325 -0.000000939 40 1 -0.000000495 -0.000000598 -0.000000561 41 1 -0.000000307 0.000000075 -0.000000145 42 1 -0.000000049 0.000001097 0.000000404 43 1 0.000000285 0.000001418 0.000000750 44 1 0.000000680 0.000000593 0.000000682 45 1 0.000000466 -0.000000197 0.000000329 46 1 -0.000000714 0.000000552 -0.000000255 47 1 -0.000000723 0.000001062 -0.000000059 48 1 -0.000000642 0.000001009 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 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 0.000000331 RMS 0.000000076 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= 4.09D-11 DEPred=-2.10D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00246 0.00304 0.00414 0.00717 Eigenvalues --- 0.00871 0.01015 0.01436 0.01537 0.01646 Eigenvalues --- 0.01819 0.01903 0.02038 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02241 0.02262 0.02264 0.02269 Eigenvalues --- 0.02288 0.02295 0.02301 0.02345 0.02434 Eigenvalues --- 0.02513 0.02521 0.02605 0.03231 0.04387 Eigenvalues --- 0.04704 0.04954 0.05197 0.05436 0.05522 Eigenvalues --- 0.05609 0.05997 0.06738 0.06843 0.07144 Eigenvalues --- 0.07425 0.08421 0.08554 0.09521 0.12757 Eigenvalues --- 0.15198 0.15747 0.15829 0.15970 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16019 0.16092 0.16222 0.17277 0.17416 Eigenvalues --- 0.18763 0.19434 0.21188 0.22030 0.22235 Eigenvalues --- 0.22615 0.23036 0.23312 0.23456 0.23698 Eigenvalues --- 0.24155 0.24553 0.24829 0.24956 0.24998 Eigenvalues --- 0.25121 0.25332 0.25744 0.25927 0.26713 Eigenvalues --- 0.27618 0.29202 0.29591 0.30238 0.30757 Eigenvalues --- 0.32042 0.33035 0.34063 0.34541 0.34650 Eigenvalues --- 0.34710 0.34849 0.34953 0.35101 0.35482 Eigenvalues --- 0.35535 0.35571 0.35596 0.35607 0.35664 Eigenvalues --- 0.35817 0.35948 0.36031 0.36301 0.36367 Eigenvalues --- 0.38744 0.40582 0.40799 0.42437 0.42772 Eigenvalues --- 0.43320 0.43651 0.46070 0.46125 0.46952 Eigenvalues --- 0.47022 0.47171 0.47281 0.47547 0.47927 Eigenvalues --- 0.48337 0.48661 0.49731 0.51435 0.52204 Eigenvalues --- 0.52719 0.53321 0.53996 0.55984 0.60099 Eigenvalues --- 0.64688 0.66983 1.30647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.01070706D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.90607 0.09393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 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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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.985442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926403 6.673642 2 9 0 -1.989257 10.819234 2.821697 3 9 0 2.367732 9.376055 -0.054753 4 8 0 1.084462 8.418395 4.470005 5 7 0 1.125849 11.197503 5.089252 6 7 0 2.143276 10.918486 5.935563 7 7 0 2.702162 12.623039 4.566787 8 7 0 -0.492354 7.381526 6.489986 9 7 0 3.769333 4.254726 11.990096 10 6 0 3.060310 11.796588 5.583601 11 6 0 1.480254 12.213041 4.284109 12 6 0 -0.101817 10.427952 5.115921 13 6 0 -0.055082 9.191356 4.179724 14 6 0 -1.351202 8.339277 4.373894 15 6 0 -1.368985 7.117950 3.443982 16 6 0 -1.478362 7.879578 5.803359 17 6 0 -2.193865 7.228642 8.034156 18 6 0 -0.874545 7.012723 7.765490 19 6 0 2.985408 4.722523 11.278612 20 6 0 0.121012 6.429810 8.682264 21 6 0 -0.114486 6.371319 10.060175 22 6 0 0.818202 5.810015 10.914148 23 6 0 2.013895 5.301858 10.397244 24 6 0 2.264433 5.361909 9.023770 25 6 0 1.322493 5.922390 8.177979 26 6 0 0.069842 9.649358 2.730011 27 6 0 1.179009 9.294906 1.966259 28 6 0 1.283474 9.734325 0.658419 29 6 0 0.320688 10.524814 0.057914 30 6 0 -0.791110 10.885670 0.808390 31 6 0 -0.892899 10.445736 2.114710 32 1 0 4.018854 11.847965 6.080837 33 1 0 0.825216 12.618332 3.526565 34 1 0 0.912719 7.973415 5.322991 35 1 0 -2.207699 8.974803 4.140700 36 1 0 -2.744133 7.002837 8.934762 37 1 0 -1.027589 6.782062 10.475286 38 1 0 0.628852 5.770778 11.980394 39 1 0 3.191720 4.967746 8.624615 40 1 0 1.511267 5.963584 7.112534 41 1 0 1.954017 8.677456 2.398983 42 1 0 0.441059 10.847326 -0.969032 43 1 0 -1.579573 11.502632 0.394540 44 1 0 -0.929740 11.081056 4.841404 45 1 0 -0.239998 10.104686 6.146909 46 1 0 -0.486865 6.499194 3.616881 47 1 0 -2.259975 6.514126 3.627454 48 1 0 -1.377285 7.427905 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917694 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647830 4.234228 4.799721 0.000000 5 N 5.482028 3.871534 5.596493 2.847564 0.000000 6 N 5.977091 5.175311 6.189779 3.085354 1.352498 7 N 7.665663 5.320570 5.658036 4.506147 2.188581 8 N 2.551363 5.245464 7.415649 2.764375 4.375193 9 N 9.342028 12.661502 13.163239 9.005356 10.139615 10 C 7.254563 5.837933 6.174923 4.068939 2.084568 11 C 6.630376 4.014829 5.259451 3.819758 1.343568 12 C 4.117904 2.996496 5.825893 2.421320 1.449167 13 C 4.045201 2.869713 4.882104 1.407229 2.499293 14 C 2.847111 2.994431 5.875227 2.438843 3.849283 15 C 3.697768 3.804139 5.594930 2.960284 5.057061 16 C 1.734572 4.218162 7.165847 2.938745 4.277908 17 C 1.718390 6.332767 9.531526 4.986593 5.953555 18 C 2.540040 6.338232 8.789420 4.083362 5.355017 19 C 8.187417 11.551475 12.267112 7.976854 9.148306 20 C 3.984813 7.620139 9.490183 4.756662 6.053951 21 C 4.699688 8.700245 10.839815 6.072725 7.038505 22 C 6.072294 9.922795 11.637631 6.957120 7.940345 23 C 6.758201 10.190955 11.223570 6.760829 7.982608 24 C 6.291557 9.292038 9.926913 5.609921 7.129583 25 C 4.977352 7.977250 8.988782 4.476134 6.116021 26 C 5.273579 2.370001 3.620760 2.360572 3.012959 27 C 6.427570 3.618460 2.346089 2.654422 3.657293 28 C 7.590279 4.070328 1.346324 4.037259 4.668834 29 C 7.835909 3.614004 2.350049 4.948423 5.139568 30 C 6.923965 2.343795 3.605862 4.797149 4.700825 31 C 5.610605 1.356957 4.059864 3.683406 3.672656 32 H 8.042833 6.912140 6.817771 4.792431 3.126631 33 H 6.810533 3.413920 5.071247 4.312396 2.133337 34 H 4.118834 4.772485 5.744962 0.977286 3.239568 35 H 2.847530 2.278027 6.220723 3.355049 4.117364 36 H 2.453644 7.245983 10.610122 6.049462 6.881855 37 H 4.423396 8.706375 11.363922 6.572803 7.289909 38 H 6.768922 10.780683 12.683315 7.976428 8.785453 39 H 7.115222 9.734283 9.769522 5.797266 7.454963 40 H 4.919302 7.364936 7.984265 3.631972 5.624600 41 H 6.569808 4.507250 2.584573 2.261055 3.778101 42 H 8.867512 4.502982 2.590871 5.991393 6.106911 43 H 7.360188 2.554598 4.506152 5.763594 5.427038 44 H 4.183853 2.295723 6.144323 3.359272 2.073749 45 H 3.538286 3.824594 6.766961 2.722091 2.044119 46 H 4.193670 4.642439 5.468634 2.623017 5.181007 47 H 3.433578 4.388221 6.570005 3.939719 5.961097 48 H 4.592869 3.472084 4.882124 3.366835 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445674 6.432502 0.000000 9 N 9.149159 11.237127 7.628241 0.000000 10 C 1.317533 1.358382 5.738966 9.920966 0.000000 11 C 2.200630 1.319493 5.665740 11.311803 2.087747 12 C 2.439853 3.603090 3.364712 10.017425 3.477203 13 C 3.301322 4.419125 2.967154 9.999918 4.296949 14 C 4.615464 5.900643 2.476439 10.045395 5.733919 15 C 5.743521 6.938367 3.180581 10.374798 6.788688 16 C 4.729557 6.442540 1.300663 8.885582 5.999234 17 C 6.068759 8.068039 2.302818 7.749411 7.380902 18 C 5.264111 7.382424 1.381664 6.857073 6.567274 19 C 8.224799 10.370486 6.488148 1.157403 9.081914 20 C 5.637564 7.871186 2.467400 5.383585 6.858826 21 C 6.541149 8.786058 3.729551 4.825828 7.717032 22 C 7.255247 9.500295 4.874465 3.505105 8.323511 23 C 7.174249 9.384436 5.086548 2.591375 8.151544 24 C 6.358242 8.531138 4.254268 3.505662 7.339842 25 C 5.537426 7.735819 2.876121 4.827045 6.652594 26 C 4.023105 4.375572 4.426798 11.337436 4.657947 27 C 4.395589 4.489901 5.188313 11.514795 4.783605 28 C 5.476289 5.062873 6.534248 12.830136 5.627387 29 C 6.166325 5.513973 7.205057 13.913451 6.297313 30 C 5.907589 5.417282 6.681977 13.776705 6.202084 31 C 4.903139 4.865983 5.356572 12.553416 5.430089 32 H 2.098292 2.150993 6.361405 9.624908 1.081060 33 H 3.229555 2.145928 6.159707 12.257613 3.146792 34 H 3.250071 5.039143 1.920011 8.151023 4.392803 35 H 5.092192 6.131714 3.316638 10.936958 6.147874 36 H 6.943649 8.962589 3.345271 7.701456 8.240260 37 H 6.911836 9.107053 4.065519 5.629613 8.110794 38 H 8.082843 10.306002 5.830625 3.487281 9.118187 39 H 6.613738 8.678084 4.894423 3.488337 7.476504 40 H 5.131837 7.228236 2.532316 5.640006 6.225842 41 H 4.191114 4.563631 4.939684 10.716593 4.592893 42 H 7.111683 6.237871 8.277679 14.915722 7.120293 43 H 6.701028 6.082451 7.437743 14.683319 6.967158 44 H 3.266044 3.955229 4.073775 10.944581 4.121085 45 H 2.527238 4.182725 2.756263 9.189102 3.751250 46 H 5.641283 6.969483 3.005540 9.657307 6.671793 47 H 6.641865 7.926157 3.474328 10.554203 7.748313 48 H 6.090546 6.952417 4.187098 11.338878 6.994813 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390978 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897791 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976854 2.526396 1.506938 2.481673 17 C 7.239215 4.809194 4.825276 3.916773 4.665016 18 C 6.686434 4.391027 4.275006 3.672856 4.350974 19 C 10.358398 8.947717 8.922402 8.919766 9.277944 20 C 7.391689 5.362238 5.284885 4.937158 5.489374 21 C 8.368503 6.395473 6.521950 6.142972 6.775340 22 C 9.240913 7.469352 7.586077 7.340191 7.892900 23 C 9.242275 7.658032 7.620132 7.538603 7.942917 24 C 8.367636 6.821673 6.596180 6.599915 6.886178 25 C 7.399959 5.630715 5.345081 5.240329 5.575316 26 C 3.313148 2.515600 1.525463 2.537327 2.998000 27 C 3.738809 3.583948 2.536362 3.621036 3.662660 28 C 4.396406 4.719054 3.806065 4.763657 4.651915 29 C 4.696321 5.076547 4.348405 5.118542 5.091873 30 C 4.359086 4.386280 3.844260 4.417086 4.634221 31 C 3.668994 3.103771 2.557282 3.122679 3.614939 32 H 3.131454 4.464016 5.221950 6.637925 7.639036 33 H 1.080374 2.860630 3.598014 4.874944 5.922461 34 H 4.401795 2.664004 1.930565 2.481930 3.077121 35 H 4.909964 2.738145 2.163834 1.091724 2.153313 36 H 8.162122 5.770337 5.884810 4.952559 5.661532 37 H 8.609035 6.547699 6.810621 6.305285 7.047596 38 H 10.072757 8.327313 8.545090 8.269017 8.869981 39 H 8.617621 7.278198 6.938130 7.076297 7.229271 40 H 6.859786 5.149669 4.633933 4.619285 4.804861 41 H 4.034664 3.830463 2.733425 3.865114 3.816599 42 H 5.526354 6.123499 5.431213 6.168417 6.054684 43 H 4.999598 5.062622 4.689743 5.088637 5.344986 44 H 2.720302 1.089660 2.184906 2.813103 4.225155 45 H 3.297643 1.089280 2.176737 2.737705 4.183422 46 H 6.079704 4.222621 2.784055 2.169343 1.091279 47 H 6.848222 4.710755 3.511996 2.171224 1.091846 48 H 5.884002 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869693 6.254453 5.761923 10.288479 6.767379 27 C 4.877306 7.243280 6.561747 10.530417 7.377863 28 C 6.126845 8.530640 7.910412 11.866053 8.755182 29 C 6.576016 8.989336 8.553951 12.910126 9.549258 30 C 5.870147 8.219080 7.962909 12.722894 9.093105 31 C 4.531453 6.861636 6.611901 11.479265 7.764563 32 H 6.785609 7.984452 7.082583 8.880135 7.163588 33 H 5.739865 7.647351 7.230527 11.274061 8.085477 34 H 2.440661 4.189984 3.175381 7.094628 3.780771 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742033 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022159 2.686847 4.590155 2.148076 41 H 4.899756 7.145569 6.290588 9.775125 6.920364 42 H 7.639174 10.054605 9.629479 13.928090 10.619058 43 H 6.510921 8.775425 8.659518 13.611464 9.864679 44 H 3.387596 5.160694 5.010454 9.858852 6.122938 45 H 2.569568 3.956126 3.547209 8.105880 4.479182 46 H 2.769334 4.791478 4.198209 8.597404 5.102199 47 H 2.685132 4.464742 4.392192 9.447967 5.588140 48 H 3.436933 5.698752 5.407211 10.257787 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031862 9.070870 9.025883 7.925266 6.718614 27 C 8.702411 9.609338 9.366055 8.151998 7.069648 28 C 10.082515 10.990753 10.724970 9.489962 8.430667 29 C 10.839101 11.846293 11.706749 10.527122 9.387298 30 C 10.316623 11.422719 11.445224 10.360538 9.133034 31 C 8.963103 10.091971 10.173952 9.140523 7.882376 32 H 7.931789 8.370299 8.093376 7.335377 6.839649 33 H 9.088248 10.046373 10.106927 9.216630 8.168143 34 H 5.105171 5.995854 5.839336 4.726823 3.539149 35 H 6.797047 8.065455 8.393851 7.543033 6.170827 36 H 2.929234 4.246296 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263827 9.056508 8.681615 7.414649 6.433196 42 H 11.915815 12.912269 12.744342 11.544288 10.425916 43 H 11.040894 12.199072 12.305150 11.267141 10.007148 44 H 7.076851 8.229057 8.539992 7.771973 6.543479 45 H 5.409938 6.503119 6.797981 6.086250 4.904918 46 H 6.455311 7.445016 7.325349 6.172317 4.940657 47 H 6.782581 7.941464 8.097260 7.135691 5.821641 48 H 7.837349 8.942430 8.944963 7.838036 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626420 5.613608 6.430583 7.190463 7.201421 33 H 3.165421 3.688480 4.093135 4.082757 3.605982 34 H 3.200433 3.617306 4.999649 5.880576 5.636124 35 H 2.762654 4.037381 4.989132 5.046227 4.094194 36 H 7.308998 8.318934 9.601067 10.029749 9.215672 37 H 8.331568 9.142593 10.508460 11.151129 10.504494 38 H 10.046166 10.630384 12.013548 12.839055 12.368997 39 H 8.149230 8.192010 9.477444 10.607176 10.581972 40 H 5.905010 6.139402 7.478367 8.484689 8.322867 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987934 4.920301 4.975415 4.040124 45 H 3.460999 4.488559 5.708034 6.129170 5.423417 46 H 3.319638 3.649068 4.727861 5.433600 5.217410 47 H 4.007884 4.724290 5.633904 5.957101 5.405098 48 H 2.671974 3.194762 3.927394 4.236592 3.850423 31 32 33 34 35 31 C 0.000000 32 H 6.466972 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023400 4.980969 0.000000 35 H 2.827893 7.126651 4.780276 3.483906 0.000000 36 H 7.860899 8.795348 8.574533 5.230628 5.211472 37 H 9.129068 8.392922 9.261730 5.632961 6.806449 38 H 11.022825 9.122997 10.880936 7.018062 8.931551 39 H 9.437761 7.381894 9.493256 5.012844 8.081814 40 H 7.130774 6.479068 7.590488 2.756836 5.632934 41 H 3.363414 5.279368 4.251604 3.182735 4.521269 42 H 3.383811 7.968849 4.847105 6.933353 6.052406 43 H 2.132495 7.987216 4.103338 6.554123 4.562694 44 H 2.799974 5.158772 2.678039 3.644724 2.561341 45 H 4.098930 4.602304 3.784084 2.559280 3.028755 46 H 4.242237 7.414980 6.258879 2.653860 3.060114 47 H 4.428865 8.596082 6.840315 3.882056 2.514177 48 H 3.069534 7.887998 5.750288 3.754842 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950949 2.470223 0.000000 41 H 8.221519 8.815280 10.099915 7.352030 5.456986 42 H 11.091017 12.233385 13.910220 11.583335 9.503051 43 H 9.723155 11.144950 13.113478 11.541408 9.239361 44 H 6.056357 7.087421 9.032908 8.286837 6.107787 45 H 4.864595 5.513164 7.318962 6.656114 4.598705 46 H 5.799031 6.885500 8.468988 6.399587 4.061896 47 H 5.351706 6.962999 8.869582 7.555387 5.164411 48 H 6.691913 8.110873 9.929655 8.105692 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478701 5.974520 4.513825 0.000000 45 H 4.571393 7.186930 6.069470 1.770137 0.000000 46 H 3.490846 6.387323 6.050776 4.763303 4.411525 47 H 4.893553 6.870218 5.983300 4.909180 4.829087 48 H 3.557942 5.131659 4.545009 4.417843 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724518 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521903764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000034 -0.000014 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 208. 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 3.66D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2788 367. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 0.000000817 0.000000257 2 9 0.000000248 0.000001127 0.000000642 3 9 -0.000000363 0.000000436 -0.000000052 4 8 -0.000000268 -0.000000001 -0.000000120 5 7 0.000000758 -0.000000102 -0.000000025 6 7 0.000000922 -0.000000732 0.000000588 7 7 0.000000665 -0.000000515 0.000000224 8 7 -0.000000174 -0.000000104 -0.000000297 9 7 -0.000000430 -0.000002206 -0.000001097 10 6 0.000000793 -0.000000903 0.000000166 11 6 0.000001205 0.000000405 0.000000828 12 6 0.000000276 -0.000000141 0.000000269 13 6 0.000000170 0.000000488 0.000000090 14 6 -0.000000249 0.000000398 0.000000238 15 6 -0.000000487 0.000000875 -0.000000059 16 6 -0.000000394 0.000000600 -0.000000125 17 6 -0.000000189 0.000000424 0.000000070 18 6 -0.000000220 -0.000000149 0.000000014 19 6 -0.000000646 -0.000001575 -0.000001154 20 6 -0.000000140 -0.000000528 -0.000000371 21 6 -0.000000033 -0.000000693 -0.000000226 22 6 0.000000163 -0.000001206 -0.000000606 23 6 -0.000000445 -0.000001337 -0.000000630 24 6 -0.000000550 -0.000001233 -0.000000540 25 6 -0.000000367 -0.000000791 -0.000000564 26 6 -0.000000011 0.000000502 0.000000342 27 6 -0.000000200 0.000000447 0.000000048 28 6 -0.000000170 0.000000548 0.000000169 29 6 -0.000000060 0.000000963 0.000000355 30 6 0.000000157 0.000001119 0.000000470 31 6 0.000000343 0.000000838 0.000000539 32 1 0.000000990 -0.000001121 0.000000179 33 1 0.000000940 0.000000142 0.000000828 34 1 -0.000000145 -0.000000124 -0.000000252 35 1 -0.000000035 0.000000914 0.000000350 36 1 -0.000000010 0.000000266 0.000000089 37 1 0.000000032 -0.000000428 -0.000000165 38 1 -0.000000043 -0.000001200 -0.000000597 39 1 -0.000000701 -0.000001388 -0.000000943 40 1 -0.000000579 -0.000000614 -0.000000621 41 1 -0.000000251 0.000000102 -0.000000136 42 1 -0.000000063 0.000001099 0.000000407 43 1 0.000000259 0.000001408 0.000000712 44 1 0.000000693 0.000000479 0.000000654 45 1 0.000000602 0.000000107 0.000000390 46 1 -0.000000811 0.000000557 -0.000000288 47 1 -0.000000783 0.000001017 -0.000000081 48 1 -0.000000636 0.000001012 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002206 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 0.000000689 RMS 0.000000145 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 50 DE= 2.96D-11 DEPred=-2.99D-11 R=-9.90D-01 Trust test=-9.90D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00299 0.00394 0.00430 0.00715 Eigenvalues --- 0.00862 0.01025 0.01418 0.01582 0.01640 Eigenvalues --- 0.01821 0.01908 0.02049 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02239 0.02242 0.02262 0.02264 0.02269 Eigenvalues --- 0.02288 0.02296 0.02307 0.02345 0.02472 Eigenvalues --- 0.02513 0.02520 0.02603 0.03232 0.04386 Eigenvalues --- 0.04695 0.04958 0.05195 0.05408 0.05523 Eigenvalues --- 0.05610 0.06024 0.06678 0.06758 0.07066 Eigenvalues --- 0.07353 0.08404 0.08561 0.09541 0.12682 Eigenvalues --- 0.15174 0.15678 0.15820 0.15969 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16019 0.16086 0.16221 0.17288 0.17334 Eigenvalues --- 0.18787 0.19419 0.21246 0.22024 0.22194 Eigenvalues --- 0.22856 0.23071 0.23254 0.23402 0.23722 Eigenvalues --- 0.24153 0.24541 0.24820 0.24923 0.24996 Eigenvalues --- 0.25079 0.25233 0.25746 0.25922 0.26692 Eigenvalues --- 0.27455 0.29218 0.29594 0.30199 0.30669 Eigenvalues --- 0.32153 0.33035 0.34121 0.34532 0.34650 Eigenvalues --- 0.34708 0.34817 0.34950 0.35109 0.35487 Eigenvalues --- 0.35533 0.35572 0.35595 0.35608 0.35663 Eigenvalues --- 0.35818 0.35939 0.36030 0.36309 0.36392 Eigenvalues --- 0.38650 0.40537 0.40688 0.42501 0.42762 Eigenvalues --- 0.43269 0.43591 0.45974 0.46116 0.46934 Eigenvalues --- 0.47027 0.47198 0.47279 0.47555 0.47760 Eigenvalues --- 0.48319 0.48645 0.49707 0.51439 0.52274 Eigenvalues --- 0.52696 0.53246 0.54007 0.55921 0.60024 Eigenvalues --- 0.64630 0.67008 1.30617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.87777600D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30832 0.69168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 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 2.95406 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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0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000133 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.914871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978065 7.926448 6.673657 2 9 0 -1.989256 10.819221 2.821692 3 9 0 2.367749 9.376061 -0.054744 4 8 0 1.084471 8.418399 4.470010 5 7 0 1.125837 11.197521 5.089241 6 7 0 2.143283 10.918510 5.935531 7 7 0 2.702115 12.623094 4.566770 8 7 0 -0.492352 7.381516 6.489987 9 7 0 3.769310 4.254666 11.990087 10 6 0 3.060296 11.796633 5.583565 11 6 0 1.480210 12.213078 4.284108 12 6 0 -0.101818 10.427952 5.115923 13 6 0 -0.055075 9.191355 4.179726 14 6 0 -1.351192 8.339270 4.373895 15 6 0 -1.368963 7.117937 3.443991 16 6 0 -1.478355 7.879582 5.803363 17 6 0 -2.193853 7.228684 8.034172 18 6 0 -0.874540 7.012733 7.765497 19 6 0 2.985390 4.722475 11.278606 20 6 0 0.121012 6.429807 8.682268 21 6 0 -0.114477 6.371331 10.060181 22 6 0 0.818205 5.810012 10.914151 23 6 0 2.013884 5.301826 10.397242 24 6 0 2.264412 5.361862 9.023765 25 6 0 1.322478 5.922357 8.177978 26 6 0 0.069850 9.649356 2.730014 27 6 0 1.179020 9.294909 1.966264 28 6 0 1.283487 9.734326 0.658425 29 6 0 0.320697 10.524808 0.057915 30 6 0 -0.791105 10.885659 0.808387 31 6 0 -0.892894 10.445727 2.114708 32 1 0 4.018848 11.848019 6.080785 33 1 0 0.825151 12.618369 3.526582 34 1 0 0.912726 7.973413 5.322993 35 1 0 -2.207691 8.974790 4.140692 36 1 0 -2.744119 7.002899 8.934784 37 1 0 -1.027569 6.782095 10.475296 38 1 0 0.628863 5.770787 11.980399 39 1 0 3.191687 4.967676 8.624606 40 1 0 1.511245 5.963540 7.112531 41 1 0 1.954031 8.677465 2.398992 42 1 0 0.441068 10.847318 -0.969031 43 1 0 -1.579571 11.502614 0.394533 44 1 0 -0.929752 11.081044 4.841413 45 1 0 -0.239984 10.104685 6.146912 46 1 0 -0.486842 6.499186 3.616901 47 1 0 -2.259951 6.514111 3.627460 48 1 0 -1.377256 7.427886 2.397740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917673 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647825 4.234229 4.799721 0.000000 5 N 5.481998 3.871523 5.596485 2.847574 0.000000 6 N 5.977079 5.175300 6.189744 3.085351 1.352498 7 N 7.665631 5.320546 5.658040 4.506173 2.188581 8 N 2.551363 5.245466 7.415652 2.764381 4.375216 9 N 9.342028 12.661513 13.163245 9.005364 10.139667 10 C 7.254546 5.837915 6.174894 4.068950 2.084567 11 C 6.630336 4.014809 5.259470 3.819785 1.343568 12 C 4.117871 2.996499 5.825893 2.421319 1.449167 13 C 4.045189 2.869714 4.882103 1.407228 2.499294 14 C 2.847112 2.994431 5.875228 2.438842 3.849285 15 C 3.697789 3.804145 5.594934 2.960279 5.057062 16 C 1.734572 4.218157 7.165848 2.938746 4.277909 17 C 1.718390 6.332753 9.531527 4.986590 5.953539 18 C 2.540040 6.338228 8.789421 4.083363 5.355026 19 C 8.187417 11.551484 12.267117 7.976862 9.148354 20 C 3.984813 7.620140 9.490186 4.756666 6.053975 21 C 4.699688 8.700244 10.839814 6.072724 7.038518 22 C 6.072294 9.922797 11.637631 6.957121 7.940369 23 C 6.758201 10.190963 11.223575 6.760837 7.982651 24 C 6.291556 9.292049 9.926923 5.609935 7.129639 25 C 4.977352 7.977258 8.988791 4.476147 6.116070 26 C 5.273568 2.370001 3.620760 2.360572 3.012952 27 C 6.427565 3.618461 2.346089 2.654422 3.657287 28 C 7.590275 4.070328 1.346323 4.037259 4.668825 29 C 7.835901 3.614004 2.350049 4.948423 5.139556 30 C 6.923952 2.343795 3.605861 4.797149 4.700812 31 C 5.610590 1.356957 4.059864 3.683406 3.672645 32 H 8.042823 6.912121 6.817728 4.792438 3.126631 33 H 6.810481 3.413896 5.071298 4.312430 2.133336 34 H 4.118829 4.772486 5.744960 0.977286 3.239588 35 H 2.847527 2.278025 6.220719 3.355049 4.117365 36 H 2.453644 7.245966 10.610123 6.049458 6.881832 37 H 4.423396 8.706369 11.363916 6.572796 7.289905 38 H 6.768922 10.780683 12.683311 7.976425 8.785470 39 H 7.115221 9.734298 9.769537 5.797285 7.455032 40 H 4.919301 7.364946 7.984280 3.631994 5.624660 41 H 6.569807 4.507250 2.584573 2.261055 3.778099 42 H 8.867505 4.502982 2.590871 5.991393 6.106899 43 H 7.360173 2.554598 4.506152 5.763594 5.427025 44 H 4.183800 2.295729 6.144333 3.359272 2.073748 45 H 3.538257 3.824604 6.766957 2.722084 2.044120 46 H 4.193690 4.642446 5.468645 2.623013 5.181011 47 H 3.433613 4.388224 6.570007 3.939716 5.961099 48 H 4.592888 3.472093 4.882123 3.366826 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445708 6.432535 0.000000 9 N 9.149231 11.237220 7.628241 0.000000 10 C 1.317532 1.358383 5.739003 9.921063 0.000000 11 C 2.200630 1.319493 5.665765 11.311870 2.087747 12 C 2.439853 3.603090 3.364720 10.017446 3.477203 13 C 3.301317 4.419132 2.967159 9.999928 4.296949 14 C 4.615468 5.900648 2.476437 10.045393 5.733924 15 C 5.743518 6.938375 3.180568 10.374774 6.788689 16 C 4.729568 6.442546 1.300663 8.885582 5.999246 17 C 6.068761 8.068026 2.302818 7.749411 7.380902 18 C 5.264136 7.382443 1.381664 6.857073 6.567302 19 C 8.224867 10.370572 6.488148 1.157403 9.082005 20 C 5.637606 7.871227 2.467400 5.383585 6.858876 21 C 6.541182 8.786085 3.729551 4.825828 7.717070 22 C 7.255290 9.500339 4.874465 3.505105 8.323565 23 C 7.174312 9.384510 5.086548 2.591375 8.151624 24 C 6.358317 8.531230 4.254267 3.505662 7.339938 25 C 5.537493 7.735896 2.876120 4.827045 6.652676 26 C 4.023086 4.375569 4.426801 11.337445 4.657931 27 C 4.395561 4.489906 5.188316 11.514802 4.783585 28 C 5.476257 5.062870 6.534251 12.830143 5.627359 29 C 6.166295 5.513958 7.205059 13.913459 6.297281 30 C 5.907565 5.417260 6.681979 13.776715 6.202055 31 C 4.903120 4.865966 5.356574 12.553426 5.430067 32 H 2.098292 2.150992 6.361448 9.625026 1.081060 33 H 3.229555 2.145928 6.159724 12.257672 3.146792 34 H 3.250088 5.039179 1.920015 8.151030 4.392832 35 H 5.092198 6.131709 3.316639 10.936961 6.147875 36 H 6.943647 8.962567 3.345271 7.701456 8.240254 37 H 6.911851 9.107056 4.065520 5.629613 8.110811 38 H 8.082880 10.306036 5.830626 3.487281 9.118233 39 H 6.613826 8.678199 4.894422 3.488337 7.476620 40 H 5.131912 7.228328 2.532315 5.640006 6.225935 41 H 4.191087 4.563648 4.939688 10.716599 4.592879 42 H 7.111651 6.237853 8.277681 14.915730 7.120258 43 H 6.701005 6.082423 7.437745 14.683329 6.967127 44 H 3.266046 3.955225 4.073772 10.944595 4.121084 45 H 2.527243 4.182724 2.756272 9.189116 3.751252 46 H 5.641279 6.969501 3.005522 9.657274 6.671799 47 H 6.641867 7.926164 3.474314 10.554175 7.748317 48 H 6.090535 6.952420 4.187086 11.338853 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390989 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897800 3.918828 2.562551 1.535152 0.000000 16 C 5.462640 2.976847 2.526395 1.506938 2.481674 17 C 7.239192 4.809169 4.825267 3.916772 4.665026 18 C 6.686442 4.391021 4.275005 3.672854 4.350969 19 C 10.358460 8.947736 8.922411 8.919763 9.277921 20 C 7.391716 5.362242 5.284888 4.937156 5.489362 21 C 8.368516 6.395469 6.521949 6.142971 6.775332 22 C 9.240940 7.469355 7.586078 7.340189 7.892887 23 C 9.242328 7.658048 7.620140 7.538601 7.942897 24 C 8.367705 6.821697 6.596193 6.599913 6.886153 25 C 7.400018 5.630736 5.345093 5.240327 5.575293 26 C 3.313155 2.515600 1.525463 2.537328 2.998004 27 C 3.738827 3.583948 2.536362 3.621037 3.662663 28 C 4.396419 4.719055 3.806065 4.763658 4.651920 29 C 4.696321 5.076548 4.348405 5.118542 5.091878 30 C 4.359077 4.386283 3.844260 4.417085 4.634226 31 C 3.668985 3.103773 2.557282 3.122679 3.614944 32 H 3.131453 4.464016 5.221947 6.637931 7.639035 33 H 1.080374 2.860629 3.598030 4.874946 5.922474 34 H 4.401827 2.664009 1.930565 2.481927 3.077107 35 H 4.909959 2.738149 2.163835 1.091724 2.153313 36 H 8.162090 5.770307 5.884800 4.952559 5.661545 37 H 8.609026 6.547684 6.810615 6.305285 7.047594 38 H 10.072775 8.327311 8.545089 8.269016 8.869971 39 H 8.617710 7.278231 6.938147 7.076294 7.229241 40 H 6.859859 5.149698 4.633950 4.619281 4.804832 41 H 4.034691 3.830462 2.733424 3.865116 3.816600 42 H 5.526354 6.123500 5.431213 6.168417 6.054689 43 H 4.999581 5.062625 4.689743 5.088637 5.344992 44 H 2.720295 1.089660 2.184905 2.813096 4.225152 45 H 3.297640 1.089280 2.176736 2.737711 4.183424 46 H 6.079722 4.222620 2.784057 2.169344 1.091279 47 H 6.848228 4.710755 3.511996 2.171224 1.091846 48 H 5.884009 4.244485 2.834336 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500934 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254447 5.761922 10.288487 6.767382 27 C 4.877307 7.243277 6.561748 10.530424 7.377866 28 C 6.126845 8.530638 7.910412 11.866060 8.755185 29 C 6.576015 8.989330 8.553951 12.910134 9.549260 30 C 5.870144 8.219071 7.962907 12.722902 9.093106 31 C 4.531450 6.861626 6.611898 11.479274 7.764565 32 H 6.785624 7.984462 7.082619 8.880245 7.163649 33 H 5.739858 7.647317 7.230525 11.274114 8.085494 34 H 2.440661 4.189981 3.175382 7.094636 3.780775 35 H 2.120350 4.267114 4.331994 9.797964 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742033 2.723898 4.581613 2.158308 38 H 6.858802 5.066152 4.644141 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673274 3.401499 40 H 3.784554 4.022159 2.686846 4.590156 2.148075 41 H 4.899759 7.145570 6.290590 9.775131 6.920368 42 H 7.639173 10.054600 9.629478 13.928097 10.619059 43 H 6.510917 8.775415 8.659515 13.611473 9.864680 44 H 3.387576 5.160653 5.010436 9.858863 6.122931 45 H 2.569566 3.956101 3.547202 8.105893 4.479183 46 H 2.769334 4.791486 4.198201 8.597373 5.102181 47 H 2.685136 4.464761 4.392190 9.447941 5.588128 48 H 3.436934 5.698761 5.407207 10.257763 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070871 9.025889 7.925278 6.718624 27 C 8.702410 9.609338 9.366061 8.152009 7.069659 28 C 10.082513 10.990753 10.724976 9.489973 8.430676 29 C 10.839099 11.846293 11.706754 10.527132 9.387307 30 C 10.316621 11.422720 11.445230 10.360548 9.133042 31 C 8.963101 10.091973 10.173959 9.140533 7.882385 32 H 7.931840 8.370368 8.093474 7.335490 6.839744 33 H 9.088251 10.046390 10.106971 9.216691 8.168194 34 H 5.105170 5.995856 5.839343 4.726835 3.539162 35 H 6.797051 8.065458 8.393854 7.543034 6.170828 36 H 2.929234 4.246296 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263825 9.056507 8.681620 7.414660 6.433208 42 H 11.915814 12.912269 12.744348 11.544297 10.425924 43 H 11.040893 12.199074 12.305156 11.267151 10.007156 44 H 7.076836 8.229051 8.539999 7.771988 6.543489 45 H 5.409932 6.503118 6.797991 6.086268 4.904934 46 H 6.455297 7.444996 7.325321 6.172284 4.940627 47 H 6.782576 7.941452 8.097237 7.135661 5.821613 48 H 7.837341 8.942417 8.944942 7.838011 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626400 5.613579 6.430544 7.190422 7.201386 33 H 3.165444 3.688523 4.093178 4.082784 3.605988 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762652 4.037379 4.989128 5.046223 4.094190 36 H 7.308990 8.318930 9.601064 10.029743 9.215662 37 H 8.331561 9.142586 10.508454 11.151122 10.504488 38 H 10.046165 10.630381 12.013545 12.839053 12.368996 39 H 8.149247 8.192026 9.477459 10.607191 10.581986 40 H 5.905025 6.139418 7.478381 8.484702 8.322878 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739880 3.987942 4.920312 4.975427 4.040136 45 H 3.460999 4.488555 5.708032 6.129172 5.423422 46 H 3.319646 3.649078 4.727872 5.433611 5.217420 47 H 4.007886 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194761 3.927396 4.236597 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466947 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023427 4.981002 0.000000 35 H 2.827889 7.126654 4.780265 3.483905 0.000000 36 H 7.860887 8.795352 8.574488 5.230626 5.211471 37 H 9.129061 8.392951 9.261710 5.632957 6.806453 38 H 11.022825 9.123058 10.880943 7.018062 8.931555 39 H 9.437776 7.382028 9.493337 5.012860 8.081815 40 H 7.130786 6.479172 7.590553 2.756857 5.632933 41 H 3.363414 5.279345 4.251653 3.182733 4.521267 42 H 3.383811 7.968803 4.847131 6.933351 6.052401 43 H 2.132495 7.987181 4.103331 6.554122 4.562689 44 H 2.799983 5.158773 2.678028 3.644724 2.561337 45 H 4.098935 4.602308 3.784078 2.559278 3.028771 46 H 4.242246 7.414984 6.258905 2.653843 3.060114 47 H 4.428868 8.596086 6.840322 3.882045 2.514176 48 H 3.069541 7.887987 5.750304 3.754826 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815274 10.099911 7.352048 5.457005 42 H 11.091011 12.233378 13.910218 11.583349 9.503063 43 H 9.723142 11.144944 13.113478 11.541422 9.239371 44 H 6.056309 7.087395 9.032897 8.286862 6.107805 45 H 4.864566 5.513148 7.318957 6.656140 4.598728 46 H 5.799044 6.885492 8.468970 6.399547 4.061858 47 H 5.351730 6.963005 8.869575 7.555348 5.164374 48 H 6.691926 8.110871 9.929644 8.105660 5.719877 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478707 5.974532 4.513837 0.000000 45 H 4.571386 7.186932 6.069478 1.770137 0.000000 46 H 3.490854 6.387335 6.050786 4.763300 4.411521 47 H 4.893555 6.870220 5.983302 4.909174 4.829092 48 H 3.557938 5.131664 4.545018 4.417846 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724515 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516949094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000023 0.000011 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2072 699. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000094 0.000000671 0.000000246 2 9 0.000000408 0.000001116 0.000000651 3 9 -0.000000346 0.000000395 -0.000000085 4 8 -0.000000083 -0.000000082 -0.000000120 5 7 0.000000637 -0.000000472 0.000000519 6 7 0.000000499 -0.000000301 0.000000235 7 7 0.000001461 -0.000000606 0.000000429 8 7 -0.000000218 0.000000195 -0.000000136 9 7 -0.000000432 -0.000002103 -0.000001091 10 6 0.000000898 -0.000000707 0.000000135 11 6 0.000000779 -0.000000146 0.000000768 12 6 0.000000624 0.000000256 0.000000290 13 6 -0.000000118 0.000000418 0.000000163 14 6 -0.000000165 0.000000672 0.000000119 15 6 -0.000000638 0.000000824 -0.000000065 16 6 0.000000026 0.000000355 0.000000118 17 6 -0.000000091 0.000000197 0.000000056 18 6 -0.000000165 -0.000000062 -0.000000146 19 6 -0.000000544 -0.000001709 -0.000001059 20 6 -0.000000244 -0.000000535 -0.000000372 21 6 -0.000000122 -0.000000700 -0.000000314 22 6 -0.000000118 -0.000001120 -0.000000550 23 6 -0.000000268 -0.000001369 -0.000000729 24 6 -0.000000497 -0.000001153 -0.000000687 25 6 -0.000000442 -0.000000739 -0.000000552 26 6 0.000000052 0.000000500 0.000000243 27 6 -0.000000164 0.000000359 0.000000071 28 6 -0.000000221 0.000000580 0.000000117 29 6 -0.000000010 0.000000962 0.000000347 30 6 0.000000155 0.000001129 0.000000552 31 6 0.000000075 0.000000941 0.000000499 32 1 0.000000963 -0.000001120 0.000000185 33 1 0.000000865 0.000000269 0.000000577 34 1 -0.000000168 -0.000000137 -0.000000152 35 1 -0.000000020 0.000000954 0.000000353 36 1 -0.000000049 0.000000216 0.000000060 37 1 0.000000057 -0.000000515 -0.000000161 38 1 -0.000000068 -0.000001238 -0.000000521 39 1 -0.000000648 -0.000001320 -0.000000939 40 1 -0.000000527 -0.000000600 -0.000000597 41 1 -0.000000286 0.000000083 -0.000000146 42 1 -0.000000055 0.000001108 0.000000396 43 1 0.000000279 0.000001434 0.000000737 44 1 0.000000647 0.000000477 0.000000604 45 1 0.000000528 0.000000020 0.000000295 46 1 -0.000000756 0.000000554 -0.000000265 47 1 -0.000000759 0.000001035 -0.000000071 48 1 -0.000000637 0.000001017 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 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 0.000000273 RMS 0.000000064 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= -3.37D-11 DEPred=-7.91D-11 R= 4.25D-01 Trust test= 4.25D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00270 0.00304 0.00405 0.00724 Eigenvalues --- 0.00867 0.01014 0.01445 0.01537 0.01645 Eigenvalues --- 0.01820 0.01902 0.02033 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02240 0.02262 0.02263 0.02269 Eigenvalues --- 0.02287 0.02297 0.02301 0.02349 0.02468 Eigenvalues --- 0.02510 0.02523 0.02605 0.03228 0.04370 Eigenvalues --- 0.04694 0.04956 0.05186 0.05448 0.05532 Eigenvalues --- 0.05612 0.05996 0.06738 0.06796 0.07169 Eigenvalues --- 0.07404 0.08434 0.08549 0.09533 0.12773 Eigenvalues --- 0.15295 0.15752 0.15829 0.15973 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16018 0.16092 0.16229 0.17281 0.17527 Eigenvalues --- 0.18822 0.19413 0.21182 0.22028 0.22247 Eigenvalues --- 0.22613 0.23031 0.23334 0.23378 0.23733 Eigenvalues --- 0.24157 0.24533 0.24825 0.24962 0.24998 Eigenvalues --- 0.25189 0.25339 0.25733 0.25930 0.27002 Eigenvalues --- 0.27548 0.29242 0.29602 0.30238 0.30798 Eigenvalues --- 0.32078 0.33034 0.34047 0.34544 0.34655 Eigenvalues --- 0.34712 0.34844 0.34947 0.35098 0.35485 Eigenvalues --- 0.35535 0.35572 0.35596 0.35610 0.35662 Eigenvalues --- 0.35816 0.35956 0.36028 0.36293 0.36376 Eigenvalues --- 0.38663 0.40509 0.40778 0.42462 0.42770 Eigenvalues --- 0.43339 0.43695 0.46089 0.46158 0.46932 Eigenvalues --- 0.47026 0.47212 0.47281 0.47548 0.47878 Eigenvalues --- 0.48327 0.48647 0.49782 0.51439 0.52289 Eigenvalues --- 0.52721 0.53324 0.54005 0.55980 0.60043 Eigenvalues --- 0.64896 0.66964 1.30637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.60339942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71055 0.28945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 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0.00050 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.392314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978070 7.926436 6.673653 2 9 0 -1.989257 10.819223 2.821692 3 9 0 2.367746 9.376060 -0.054744 4 8 0 1.084467 8.418400 4.470010 5 7 0 1.125839 11.197517 5.089246 6 7 0 2.143277 10.918507 5.935545 7 7 0 2.702130 12.623074 4.566772 8 7 0 -0.492353 7.381520 6.489987 9 7 0 3.769318 4.254681 11.990087 10 6 0 3.060298 11.796620 5.583577 11 6 0 1.480223 12.213067 4.284108 12 6 0 -0.101820 10.427954 5.115923 13 6 0 -0.055078 9.191357 4.179726 14 6 0 -1.351195 8.339272 4.373895 15 6 0 -1.368969 7.117941 3.443989 16 6 0 -1.478358 7.879581 5.803362 17 6 0 -2.193856 7.228673 8.034168 18 6 0 -0.874542 7.012731 7.765495 19 6 0 2.985396 4.722487 11.278605 20 6 0 0.121012 6.429808 8.682267 21 6 0 -0.114478 6.371329 10.060179 22 6 0 0.818206 5.810014 10.914149 23 6 0 2.013887 5.301834 10.397241 24 6 0 2.264418 5.361873 9.023765 25 6 0 1.322481 5.922365 8.177977 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179018 9.294909 1.966265 28 6 0 1.283484 9.734325 0.658425 29 6 0 0.320695 10.524808 0.057915 30 6 0 -0.791106 10.885661 0.808387 31 6 0 -0.892896 10.445729 2.114708 32 1 0 4.018848 11.848004 6.080803 33 1 0 0.825172 12.618356 3.526574 34 1 0 0.912723 7.973415 5.322993 35 1 0 -2.207695 8.974793 4.140694 36 1 0 -2.744122 7.002882 8.934778 37 1 0 -1.027572 6.782089 10.475293 38 1 0 0.628863 5.770787 11.980397 39 1 0 3.191694 4.967692 8.624606 40 1 0 1.511249 5.963550 7.112530 41 1 0 1.954028 8.677464 2.398992 42 1 0 0.441067 10.847318 -0.969031 43 1 0 -1.579571 11.502617 0.394533 44 1 0 -0.929751 11.081049 4.841411 45 1 0 -0.239990 10.104687 6.146911 46 1 0 -0.486847 6.499189 3.616896 47 1 0 -2.259957 6.514114 3.627459 48 1 0 -1.377264 7.427891 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917680 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647825 4.234228 4.799720 0.000000 5 N 5.482006 3.871528 5.596487 2.847571 0.000000 6 N 5.977080 5.175305 6.189757 3.085354 1.352498 7 N 7.665640 5.320555 5.658032 4.506161 2.188581 8 N 2.551363 5.245466 7.415649 2.764379 4.375209 9 N 9.342028 12.661511 13.163239 9.005361 10.139653 10 C 7.254549 5.837921 6.174901 4.068945 2.084567 11 C 6.630347 4.014817 5.259462 3.819775 1.343568 12 C 4.117879 2.996499 5.825893 2.421319 1.449167 13 C 4.045192 2.869714 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875227 2.438842 3.849284 15 C 3.697784 3.804143 5.594932 2.960281 5.057062 16 C 1.734572 4.218160 7.165847 2.938745 4.277908 17 C 1.718390 6.332758 9.531525 4.986590 5.953543 18 C 2.540040 6.338230 8.789419 4.083362 5.355023 19 C 8.187416 11.551483 12.267112 7.976858 9.148341 20 C 3.984813 7.620141 9.490182 4.756664 6.053968 21 C 4.699688 8.700245 10.839811 6.072723 7.038512 22 C 6.072294 9.922797 11.637627 6.957119 7.940361 23 C 6.758201 10.190962 11.223570 6.760834 7.982639 24 C 6.291556 9.292047 9.926917 5.609931 7.129625 25 C 4.977351 7.977257 8.988786 4.476144 6.116058 26 C 5.273571 2.370001 3.620760 2.360571 3.012954 27 C 6.427566 3.618461 2.346089 2.654421 3.657288 28 C 7.590276 4.070328 1.346324 4.037258 4.668828 29 C 7.835903 3.614004 2.350049 4.948422 5.139560 30 C 6.923956 2.343795 3.605861 4.797149 4.700817 31 C 5.610595 1.356957 4.059864 3.683406 3.672649 32 H 8.042824 6.912128 6.817739 4.792434 3.126631 33 H 6.810497 3.413905 5.071278 4.312417 2.133337 34 H 4.118830 4.772486 5.744959 0.977286 3.239582 35 H 2.847528 2.278027 6.220721 3.355049 4.117365 36 H 2.453644 7.245972 10.610122 6.049459 6.881837 37 H 4.423397 8.706372 11.363914 6.572796 7.289903 38 H 6.768922 10.780684 12.683309 7.976424 8.785463 39 H 7.115221 9.734295 9.769530 5.797280 7.455016 40 H 4.919300 7.364944 7.984274 3.631989 5.624645 41 H 6.569806 4.507250 2.584573 2.261054 3.778099 42 H 8.867507 4.502982 2.590871 5.991392 6.106903 43 H 7.360178 2.554598 4.506152 5.763593 5.427030 44 H 4.183815 2.295729 6.144331 3.359273 2.073749 45 H 3.538264 3.824603 6.766957 2.722086 2.044119 46 H 4.193685 4.642444 5.468640 2.623014 5.181009 47 H 3.433605 4.388223 6.570006 3.939717 5.961098 48 H 4.592883 3.472090 4.882124 3.366829 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445698 6.432524 0.000000 9 N 9.149211 11.237192 7.628241 0.000000 10 C 1.317532 1.358382 5.738991 9.921034 0.000000 11 C 2.200630 1.319493 5.665757 11.311851 2.087747 12 C 2.439853 3.603090 3.364718 10.017441 3.477203 13 C 3.301320 4.419128 2.967157 9.999925 4.296948 14 C 4.615468 5.900645 2.476438 10.045393 5.733922 15 C 5.743520 6.938370 3.180571 10.374779 6.788688 16 C 4.729565 6.442543 1.300663 8.885582 5.999241 17 C 6.068758 8.068029 2.302818 7.749410 7.380900 18 C 5.264127 7.382436 1.381664 6.857073 6.567292 19 C 8.224848 10.370546 6.488148 1.157403 9.081978 20 C 5.637593 7.871214 2.467400 5.383584 6.858860 21 C 6.541169 8.786075 3.729551 4.825827 7.717056 22 C 7.255275 9.500324 4.874465 3.505105 8.323547 23 C 7.174294 9.384488 5.086548 2.591374 8.151600 24 C 6.358299 8.531203 4.254267 3.505661 7.339911 25 C 5.537476 7.735874 2.876120 4.827044 6.652653 26 C 4.023094 4.375567 4.426799 11.337441 4.657935 27 C 4.395572 4.489899 5.188314 11.514798 4.783589 28 C 5.476270 5.062865 6.534249 12.830138 5.627367 29 C 6.166307 5.513959 7.205057 13.913454 6.297291 30 C 5.907574 5.417266 6.681978 13.776711 6.202065 31 C 4.903128 4.865970 5.356573 12.553423 5.430074 32 H 2.098292 2.150992 6.361434 9.624991 1.081060 33 H 3.229555 2.145928 6.159719 12.257654 3.146792 34 H 3.250085 5.039165 1.920013 8.151028 4.392822 35 H 5.092197 6.131711 3.316639 10.936960 6.147875 36 H 6.943644 8.962573 3.345271 7.701456 8.240253 37 H 6.911841 9.107053 4.065519 5.629613 8.110801 38 H 8.082865 10.306023 5.830625 3.487281 9.118216 39 H 6.613806 8.678166 4.894422 3.488337 7.476589 40 H 5.131896 7.228302 2.532315 5.640006 6.225910 41 H 4.191097 4.563635 4.939685 10.716594 4.592881 42 H 7.111664 6.237855 8.277680 14.915725 7.120268 43 H 6.701015 6.082431 7.437744 14.683326 6.967137 44 H 3.266045 3.955228 4.073774 10.944592 4.121085 45 H 2.527240 4.182725 2.756270 9.189114 3.751251 46 H 5.641282 6.969492 3.005527 9.657281 6.671795 47 H 6.641868 7.926160 3.474318 10.554181 7.748315 48 H 6.090541 6.952416 4.187089 11.338858 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897796 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976849 2.526395 1.506938 2.481673 17 C 7.239198 4.809176 4.825269 3.916772 4.665024 18 C 6.686439 4.391023 4.275005 3.672855 4.350971 19 C 10.358442 8.947732 8.922408 8.919763 9.277926 20 C 7.391708 5.362242 5.284887 4.937157 5.489365 21 C 8.368511 6.395470 6.521948 6.142971 6.775334 22 C 9.240931 7.469354 7.586077 7.340189 7.892890 23 C 9.242312 7.658045 7.620138 7.538601 7.942902 24 C 8.367686 6.821692 6.596190 6.599913 6.886158 25 C 7.400002 5.630732 5.345090 5.240327 5.575299 26 C 3.313152 2.515600 1.525463 2.537328 2.998002 27 C 3.738819 3.583948 2.536361 3.621036 3.662662 28 C 4.396413 4.719054 3.806065 4.763657 4.651918 29 C 4.696320 5.076548 4.348405 5.118542 5.091876 30 C 4.359080 4.386283 3.844260 4.417085 4.634224 31 C 3.668988 3.103773 2.557282 3.122679 3.614942 32 H 3.131453 4.464016 5.221948 6.637928 7.639034 33 H 1.080374 2.860630 3.598023 4.874945 5.922469 34 H 4.401817 2.664008 1.930565 2.481928 3.077111 35 H 4.909961 2.738148 2.163835 1.091724 2.153313 36 H 8.162099 5.770315 5.884803 4.952559 5.661542 37 H 8.609026 6.547687 6.810615 6.305285 7.047595 38 H 10.072768 8.327311 8.545089 8.269016 8.869973 39 H 8.617686 7.278225 6.938144 7.076295 7.229248 40 H 6.859839 5.149693 4.633946 4.619282 4.804839 41 H 4.034680 3.830461 2.733424 3.865115 3.816600 42 H 5.526353 6.123500 5.431213 6.168417 6.054687 43 H 4.999587 5.062625 4.689743 5.088637 5.344990 44 H 2.720299 1.089660 2.184906 2.813099 4.225154 45 H 3.297641 1.089280 2.176736 2.737710 4.183424 46 H 6.079715 4.222620 2.784056 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884006 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717572 3.027139 2.500934 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452127 2.418944 25 C 4.161033 3.753898 2.487157 3.717376 1.398332 26 C 3.869692 6.254448 5.761922 10.288484 6.767380 27 C 4.877306 7.243277 6.561746 10.530419 7.377863 28 C 6.126844 8.530638 7.910411 11.866055 8.755182 29 C 6.576015 8.989332 8.553950 12.910129 9.549259 30 C 5.870145 8.219074 7.962908 12.722899 9.093106 31 C 4.531451 6.861629 6.611899 11.479271 7.764565 32 H 6.785618 7.984456 7.082606 8.880212 7.163629 33 H 5.739860 7.647327 7.230526 11.274098 8.085489 34 H 2.440661 4.189981 3.175381 7.094633 3.780773 35 H 2.120350 4.267115 4.331993 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820233 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184489 5.870673 4.631904 2.673274 3.401499 40 H 3.784554 4.022158 2.686846 4.590155 2.148075 41 H 4.899757 7.145568 6.290588 9.775126 6.920364 42 H 7.639173 10.054602 9.629477 13.928093 10.619058 43 H 6.510918 8.775418 8.659516 13.611470 9.864680 44 H 3.387582 5.160665 5.010441 9.858861 6.122934 45 H 2.569567 3.956108 3.547204 8.105891 4.479183 46 H 2.769334 4.791484 4.198203 8.597380 5.102185 47 H 2.685135 4.464756 4.392190 9.447947 5.588131 48 H 3.436934 5.698758 5.407208 10.257768 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070870 9.025887 7.925274 6.718621 27 C 8.702408 9.609335 9.366057 8.152005 7.069654 28 C 10.082511 10.990750 10.724971 9.489968 8.430672 29 C 10.839098 11.846291 11.706751 10.527128 9.387303 30 C 10.316621 11.422719 11.445228 10.360545 9.133040 31 C 8.963101 10.091972 10.173957 9.140530 7.882382 32 H 7.931821 8.370344 8.093444 7.335458 6.839717 33 H 9.088249 10.046384 10.106958 9.216674 8.168180 34 H 5.105169 5.995854 5.839341 4.726832 3.539158 35 H 6.797050 8.065457 8.393853 7.543034 6.170828 36 H 2.929234 4.246296 5.260325 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056504 8.681616 7.414654 6.433202 42 H 11.915813 12.912267 12.744344 11.544293 10.425920 43 H 11.040893 12.199073 12.305154 11.267148 10.007153 44 H 7.076840 8.229053 8.539999 7.771986 6.543488 45 H 5.409933 6.503119 6.797989 6.086265 4.904932 46 H 6.455301 7.445001 7.325327 6.172291 4.940633 47 H 6.782578 7.941455 8.097242 7.135667 5.821619 48 H 7.837343 8.942420 8.944947 7.838017 6.554875 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626405 5.613586 6.430555 7.190435 7.201398 33 H 3.165435 3.688506 4.093161 4.082773 3.605986 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308992 8.318930 9.601064 10.029744 9.215665 37 H 8.331561 9.142586 10.508453 11.151123 10.504489 38 H 10.046164 10.630379 12.013543 12.839052 12.368996 39 H 8.149242 8.192020 9.477452 10.607185 10.581982 40 H 5.905020 6.139412 7.478376 8.484697 8.322874 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987940 4.920310 4.975425 4.040134 45 H 3.460999 4.488556 5.708032 6.129172 5.423421 46 H 3.319643 3.649074 4.727867 5.433606 5.217416 47 H 4.007885 4.724291 5.633906 5.957103 5.405100 48 H 2.671975 3.194761 3.927395 4.236595 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466955 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023418 4.980990 0.000000 35 H 2.827891 7.126653 4.780269 3.483905 0.000000 36 H 7.860890 8.795348 8.574502 5.230626 5.211471 37 H 9.129063 8.392937 9.261715 5.632956 6.806452 38 H 11.022824 9.123036 10.880940 7.018061 8.931554 39 H 9.437772 7.381992 9.493314 5.012856 8.081815 40 H 7.130783 6.479144 7.590535 2.756852 5.632933 41 H 3.363414 5.279350 4.251634 3.182732 4.521268 42 H 3.383811 7.968817 4.847121 6.933351 6.052403 43 H 2.132495 7.987193 4.103333 6.554122 4.562691 44 H 2.799982 5.158773 2.678033 3.644725 2.561339 45 H 4.098934 4.602306 3.784081 2.559279 3.028767 46 H 4.242242 7.414981 6.258894 2.653847 3.060114 47 H 4.428867 8.596084 6.840319 3.882047 2.514176 48 H 3.069538 7.887989 5.750297 3.754830 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950948 2.470223 0.000000 41 H 8.221517 8.815272 10.099909 7.352040 5.456998 42 H 11.091013 12.233379 13.910217 11.583343 9.503058 43 H 9.723147 11.144946 13.113478 11.541418 9.239368 44 H 6.056323 7.087401 9.032900 8.286857 6.107803 45 H 4.864573 5.513151 7.318958 6.656136 4.598725 46 H 5.799041 6.885495 8.468975 6.399556 4.061866 47 H 5.351724 6.963004 8.869577 7.555356 5.164382 48 H 6.691922 8.110872 9.929647 8.105667 5.719883 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974530 4.513835 0.000000 45 H 4.571387 7.186931 6.069476 1.770137 0.000000 46 H 3.490851 6.387330 6.050782 4.763301 4.411523 47 H 4.893555 6.870219 5.983301 4.909177 4.829091 48 H 3.557940 5.131662 4.545014 4.417846 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519504609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000007 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2415 1734. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000066 0.000000745 0.000000262 2 9 0.000000373 0.000001097 0.000000675 3 9 -0.000000355 0.000000405 -0.000000079 4 8 -0.000000115 -0.000000039 -0.000000043 5 7 0.000000623 0.000000058 0.000000642 6 7 0.000000844 -0.000000802 -0.000000061 7 7 0.000000915 -0.000000246 0.000000767 8 7 -0.000000231 -0.000000033 -0.000000077 9 7 -0.000000545 -0.000002074 -0.000001179 10 6 0.000000952 -0.000000814 0.000000308 11 6 0.000000967 -0.000000419 0.000000182 12 6 0.000000498 0.000000219 0.000000403 13 6 0.000000066 0.000000376 0.000000126 14 6 -0.000000198 0.000000644 0.000000135 15 6 -0.000000590 0.000000839 -0.000000070 16 6 -0.000000108 0.000000450 0.000000112 17 6 -0.000000036 0.000000252 0.000000041 18 6 -0.000000142 -0.000000059 -0.000000146 19 6 -0.000000191 -0.000001891 -0.000000756 20 6 -0.000000228 -0.000000500 -0.000000344 21 6 -0.000000113 -0.000000661 -0.000000392 22 6 -0.000000285 -0.000001035 -0.000000484 23 6 -0.000000407 -0.000001311 -0.000000808 24 6 -0.000000474 -0.000001168 -0.000000906 25 6 -0.000000495 -0.000000729 -0.000000571 26 6 -0.000000009 0.000000566 0.000000216 27 6 -0.000000156 0.000000384 0.000000025 28 6 -0.000000193 0.000000591 0.000000124 29 6 -0.000000036 0.000000955 0.000000355 30 6 0.000000149 0.000001131 0.000000531 31 6 0.000000161 0.000000936 0.000000485 32 1 0.000000995 -0.000001134 0.000000190 33 1 0.000000904 0.000000228 0.000000672 34 1 -0.000000173 -0.000000142 -0.000000154 35 1 -0.000000021 0.000000944 0.000000349 36 1 -0.000000042 0.000000254 0.000000066 37 1 0.000000083 -0.000000503 -0.000000160 38 1 -0.000000042 -0.000001230 -0.000000492 39 1 -0.000000629 -0.000001373 -0.000000932 40 1 -0.000000534 -0.000000628 -0.000000563 41 1 -0.000000295 0.000000095 -0.000000158 42 1 -0.000000055 0.000001105 0.000000395 43 1 0.000000279 0.000001423 0.000000732 44 1 0.000000628 0.000000455 0.000000572 45 1 0.000000493 0.000000022 0.000000346 46 1 -0.000000764 0.000000551 -0.000000266 47 1 -0.000000762 0.000001048 -0.000000067 48 1 -0.000000639 0.000001018 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 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 0.000000250 RMS 0.000000056 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= 1.05D-11 DEPred=-1.39D-11 R=-7.51D-01 Trust test=-7.51D-01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00289 0.00316 0.00408 0.00706 Eigenvalues --- 0.00860 0.01013 0.01436 0.01554 0.01643 Eigenvalues --- 0.01820 0.01903 0.02039 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02238 0.02241 0.02262 0.02263 0.02269 Eigenvalues --- 0.02288 0.02296 0.02302 0.02347 0.02446 Eigenvalues --- 0.02518 0.02524 0.02641 0.03227 0.04377 Eigenvalues --- 0.04694 0.04951 0.05199 0.05427 0.05528 Eigenvalues --- 0.05612 0.06006 0.06745 0.06757 0.07114 Eigenvalues --- 0.07406 0.08444 0.08562 0.09531 0.12721 Eigenvalues --- 0.15324 0.15708 0.15828 0.15972 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16019 0.16094 0.16236 0.17286 0.17453 Eigenvalues --- 0.18777 0.19422 0.21234 0.22028 0.22227 Eigenvalues --- 0.22795 0.23053 0.23285 0.23450 0.23728 Eigenvalues --- 0.24153 0.24536 0.24816 0.24926 0.24998 Eigenvalues --- 0.25130 0.25226 0.25757 0.25931 0.26702 Eigenvalues --- 0.27529 0.29229 0.29599 0.30230 0.30822 Eigenvalues --- 0.32064 0.33037 0.34061 0.34546 0.34650 Eigenvalues --- 0.34710 0.34837 0.34947 0.35099 0.35484 Eigenvalues --- 0.35535 0.35571 0.35595 0.35609 0.35661 Eigenvalues --- 0.35815 0.35958 0.36027 0.36296 0.36377 Eigenvalues --- 0.38671 0.40515 0.40823 0.42450 0.42770 Eigenvalues --- 0.43299 0.43635 0.46031 0.46123 0.46935 Eigenvalues --- 0.47045 0.47222 0.47279 0.47541 0.47892 Eigenvalues --- 0.48316 0.48651 0.49845 0.51441 0.52268 Eigenvalues --- 0.52704 0.53274 0.54006 0.55935 0.60037 Eigenvalues --- 0.64717 0.66966 1.30596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.73414176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04597465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 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 0.000110 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.832278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926458 6.673659 2 9 0 -1.989250 10.819220 2.821696 3 9 0 2.367749 9.376059 -0.054747 4 8 0 1.084474 8.418392 4.470008 5 7 0 1.125839 11.197521 5.089237 6 7 0 2.143301 10.918501 5.935505 7 7 0 2.702092 12.623124 4.566776 8 7 0 -0.492352 7.381511 6.489985 9 7 0 3.769303 4.254657 11.990091 10 6 0 3.060297 11.796644 5.583547 11 6 0 1.480188 12.213100 4.284122 12 6 0 -0.101812 10.427946 5.115924 13 6 0 -0.055071 9.191351 4.179726 14 6 0 -1.351188 8.339266 4.373893 15 6 0 -1.368959 7.117933 3.443990 16 6 0 -1.478353 7.879580 5.803361 17 6 0 -2.193851 7.228694 8.034174 18 6 0 -0.874540 7.012734 7.765497 19 6 0 2.985384 4.722468 11.278609 20 6 0 0.121011 6.429805 8.682269 21 6 0 -0.114478 6.371334 10.060182 22 6 0 0.818204 5.810013 10.914153 23 6 0 2.013879 5.301820 10.397244 24 6 0 2.264407 5.361852 9.023767 25 6 0 1.322474 5.922349 8.177979 26 6 0 0.069854 9.649354 2.730014 27 6 0 1.179023 9.294906 1.966263 28 6 0 1.283488 9.734324 0.658423 29 6 0 0.320698 10.524807 0.057916 30 6 0 -0.791102 10.885658 0.808389 31 6 0 -0.892890 10.445726 2.114710 32 1 0 4.018856 11.848030 6.080754 33 1 0 0.825113 12.618401 3.526615 34 1 0 0.912729 7.973405 5.322990 35 1 0 -2.207687 8.974787 4.140689 36 1 0 -2.744116 7.002916 8.934788 37 1 0 -1.027567 6.782104 10.475297 38 1 0 0.628862 5.770792 11.980401 39 1 0 3.191679 4.967661 8.624608 40 1 0 1.511240 5.963529 7.112532 41 1 0 1.954034 8.677461 2.398989 42 1 0 0.441069 10.847317 -0.969031 43 1 0 -1.579568 11.502615 0.394537 44 1 0 -0.929750 11.081035 4.841420 45 1 0 -0.239973 10.104676 6.146914 46 1 0 -0.486839 6.499181 3.616902 47 1 0 -2.259949 6.514108 3.627459 48 1 0 -1.377251 7.427881 2.397739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917666 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.481992 3.871515 5.596485 2.847580 0.000000 6 N 5.977085 5.175291 6.189719 3.085343 1.352497 7 N 7.665622 5.320532 5.658064 4.506199 2.188581 8 N 2.551363 5.245465 7.415654 2.764383 4.375222 9 N 9.342028 12.661511 13.163253 9.005367 10.139676 10 C 7.254547 5.837902 6.174886 4.068960 2.084567 11 C 6.630322 4.014797 5.259501 3.819811 1.343569 12 C 4.117862 2.996498 5.825894 2.421320 1.449167 13 C 4.045186 2.869713 4.882103 1.407228 2.499295 14 C 2.847112 2.994430 5.875227 2.438842 3.849285 15 C 3.697794 3.804147 5.594934 2.960277 5.057063 16 C 1.734572 4.218154 7.165849 2.938747 4.277910 17 C 1.718390 6.332746 9.531528 4.986590 5.953535 18 C 2.540040 6.338224 8.789423 4.083364 5.355028 19 C 8.187417 11.551482 12.267124 7.976864 9.148363 20 C 3.984813 7.620137 9.490190 4.756668 6.053980 21 C 4.699688 8.700238 10.839816 6.072725 7.038520 22 C 6.072294 9.922792 11.637635 6.957122 7.940373 23 C 6.758201 10.190960 11.223581 6.760839 7.982658 24 C 6.291557 9.292048 9.926931 5.609938 7.129649 25 C 4.977352 7.977257 8.988798 4.476151 6.116079 26 C 5.273566 2.370001 3.620760 2.360572 3.012949 27 C 6.427564 3.618460 2.346089 2.654422 3.657286 28 C 7.590273 4.070328 1.346323 4.037259 4.668824 29 C 7.835897 3.614004 2.350049 4.948423 5.139552 30 C 6.923947 2.343796 3.605861 4.797149 4.700807 31 C 5.610585 1.356958 4.059864 3.683406 3.672639 32 H 8.042830 6.912109 6.817710 4.792444 3.126630 33 H 6.810459 3.413884 5.071357 4.312463 2.133337 34 H 4.118830 4.772485 5.744961 0.977286 3.239596 35 H 2.847527 2.278023 6.220717 3.355049 4.117364 36 H 2.453644 7.245957 10.610124 6.049458 6.881826 37 H 4.423396 8.706363 11.363917 6.572797 7.289904 38 H 6.768922 10.780678 12.683315 7.976426 8.785472 39 H 7.115222 9.734298 9.769546 5.797289 7.455045 40 H 4.919301 7.364947 7.984288 3.631999 5.624671 41 H 6.569807 4.507250 2.584573 2.261055 3.778101 42 H 8.867501 4.502982 2.590871 5.991393 6.106895 43 H 7.360167 2.554598 4.506152 5.763594 5.427018 44 H 4.183782 2.295729 6.144338 3.359273 2.073747 45 H 3.538251 3.824606 6.766956 2.722081 2.044121 46 H 4.193695 4.642449 5.468647 2.623011 5.181014 47 H 3.433621 4.388225 6.570007 3.939715 5.961100 48 H 4.592893 3.472098 4.882121 3.366823 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445719 6.432552 0.000000 9 N 9.149246 11.237250 7.628241 0.000000 10 C 1.317533 1.358382 5.739020 9.921092 0.000000 11 C 2.200630 1.319493 5.665775 11.311888 2.087747 12 C 2.439854 3.603089 3.364719 10.017444 3.477203 13 C 3.301310 4.419143 2.967160 9.999929 4.296951 14 C 4.615467 5.900655 2.476437 10.045393 5.733928 15 C 5.743512 6.938389 3.180566 10.374773 6.788693 16 C 4.729575 6.442552 1.300663 8.885583 5.999255 17 C 6.068771 8.068023 2.302818 7.749411 7.380909 18 C 5.264148 7.382452 1.381664 6.857073 6.567317 19 C 8.224883 10.370599 6.488148 1.157403 9.082033 20 C 5.637621 7.871243 2.467400 5.383585 6.858896 21 C 6.541197 8.786095 3.729551 4.825828 7.717089 22 C 7.255306 9.500353 4.874466 3.505105 8.323587 23 C 7.174327 9.384534 5.086548 2.591375 8.151651 24 C 6.358332 8.531261 4.254267 3.505662 7.339967 25 C 5.537507 7.735924 2.876120 4.827045 6.652703 26 C 4.023070 4.375578 4.426802 11.337447 4.657924 27 C 4.395540 4.489927 5.188318 11.514807 4.783579 28 C 5.476234 5.062887 6.534253 12.830148 5.627349 29 C 6.166273 5.513964 7.205059 13.913463 6.297267 30 C 5.907547 5.417257 6.681979 13.776717 6.202040 31 C 4.903106 4.865963 5.356574 12.553426 5.430055 32 H 2.098292 2.150992 6.361467 9.625063 1.081060 33 H 3.229555 2.145928 6.159732 12.257687 3.146792 34 H 3.250088 5.039203 1.920018 8.151033 4.392846 35 H 5.092198 6.131708 3.316640 10.936962 6.147876 36 H 6.943656 8.962559 3.345271 7.701456 8.240259 37 H 6.911867 9.107058 4.065520 5.629613 8.110824 38 H 8.082896 10.306046 5.830626 3.487281 9.118252 39 H 6.613840 8.678238 4.894422 3.488337 7.476652 40 H 5.131924 7.228362 2.532314 5.640006 6.225963 41 H 4.191065 4.563678 4.939691 10.716605 4.592879 42 H 7.111629 6.237858 8.277682 14.915735 7.120243 43 H 6.700990 6.082412 7.437744 14.683330 6.967110 44 H 3.266049 3.955218 4.073766 10.944589 4.121083 45 H 2.527251 4.182722 2.756270 9.189109 3.751256 46 H 5.641272 6.969521 3.005519 9.657273 6.671806 47 H 6.641864 7.926175 3.474312 10.554175 7.748322 48 H 6.090525 6.952432 4.187084 11.338852 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.391001 1.551715 0.000000 14 C 4.799098 2.544432 1.563224 0.000000 15 C 5.897812 3.918827 2.562552 1.535152 0.000000 16 C 5.462642 2.976844 2.526394 1.506938 2.481674 17 C 7.239183 4.809160 4.825264 3.916773 4.665030 18 C 6.686444 4.391015 4.275004 3.672854 4.350970 19 C 10.358477 8.947734 8.922411 8.919764 9.277921 20 C 7.391723 5.362238 5.284888 4.937156 5.489362 21 C 8.368517 6.395463 6.521947 6.142971 6.775333 22 C 9.240945 7.469350 7.586077 7.340189 7.892887 23 C 9.242342 7.658045 7.620140 7.538601 7.942897 24 C 8.367726 6.821696 6.596194 6.599913 6.886152 25 C 7.400037 5.630734 5.345094 5.240327 5.575292 26 C 3.313169 2.515600 1.525463 2.537328 2.998005 27 C 3.738854 3.583948 2.536362 3.621036 3.662664 28 C 4.396443 4.719056 3.806065 4.763657 4.651920 29 C 4.696336 5.076549 4.348405 5.118540 5.091879 30 C 4.359080 4.386283 3.844260 4.417084 4.634227 31 C 3.668987 3.103773 2.557282 3.122678 3.614945 32 H 3.131453 4.464016 5.221947 6.637934 7.639037 33 H 1.080374 2.860627 3.598048 4.874952 5.922493 34 H 4.401849 2.664008 1.930565 2.481927 3.077105 35 H 4.909956 2.738150 2.163835 1.091724 2.153313 36 H 8.162075 5.770297 5.884797 4.952559 5.661550 37 H 8.609019 6.547676 6.810612 6.305284 7.047596 38 H 10.072776 8.327305 8.545088 8.269015 8.869971 39 H 8.617738 7.278232 6.938149 7.076294 7.229239 40 H 6.859884 5.149699 4.633952 4.619282 4.804831 41 H 4.034725 3.830462 2.733424 3.865116 3.816600 42 H 5.526368 6.123501 5.431213 6.168415 6.054689 43 H 4.999577 5.062625 4.689743 5.088635 5.344993 44 H 2.720286 1.089660 2.184905 2.813092 4.225150 45 H 3.297636 1.089280 2.176736 2.737713 4.183424 46 H 6.079741 4.222619 2.784057 2.169344 1.091279 47 H 6.848237 4.710755 3.511996 2.171224 1.091846 48 H 5.884022 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500934 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451990 2.418992 23 C 6.320150 5.196338 4.265710 1.433972 2.792211 24 C 5.542402 4.933605 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869691 6.254444 5.761921 10.288489 6.767382 27 C 4.877307 7.243277 6.561749 10.530428 7.377868 28 C 6.126845 8.530637 7.910413 11.866065 8.755187 29 C 6.576014 8.989328 8.553950 12.910137 9.549261 30 C 5.870142 8.219067 7.962905 12.722903 9.093105 31 C 4.531448 6.861622 6.611896 11.479274 7.764564 32 H 6.785635 7.984475 7.082638 8.880281 7.163675 33 H 5.739856 7.647299 7.230522 11.274127 8.085496 34 H 2.440663 4.189982 3.175384 7.094638 3.780777 35 H 2.120350 4.267114 4.331994 9.797964 5.703132 36 H 3.489489 1.079293 2.205143 6.597053 2.932776 37 H 4.820233 2.742032 2.723898 4.581613 2.158308 38 H 6.858802 5.066151 4.644141 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673275 3.401499 40 H 3.784554 4.022159 2.686846 4.590156 2.148075 41 H 4.899760 7.145571 6.290593 9.775137 6.920372 42 H 7.639171 10.054598 9.629477 13.928101 10.619060 43 H 6.510914 8.775409 8.659512 13.611473 9.864678 44 H 3.387567 5.160636 5.010424 9.858856 6.122921 45 H 2.569565 3.956092 3.547195 8.105886 4.479176 46 H 2.769334 4.791490 4.198202 8.597372 5.102180 47 H 2.685137 4.464767 4.392192 9.447941 5.588129 48 H 3.436934 5.698764 5.407207 10.257762 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784521 2.405875 1.384468 0.000000 26 C 8.031860 9.070871 9.025891 7.925280 6.718627 27 C 8.702411 9.609340 9.366065 8.152015 7.069663 28 C 10.082514 10.990755 10.724980 9.489979 8.430681 29 C 10.839098 11.846294 11.706757 10.527136 9.387310 30 C 10.316619 11.422719 11.445231 10.360551 9.133044 31 C 8.963098 10.091971 10.173959 9.140535 7.882386 32 H 7.931866 8.370398 8.093508 7.335525 6.839775 33 H 9.088244 10.046388 10.106981 9.216711 8.168211 34 H 5.105172 5.995857 5.839345 4.726838 3.539164 35 H 6.797051 8.065459 8.393854 7.543035 6.170828 36 H 2.929233 4.246295 5.260325 5.271272 4.275224 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263828 9.056511 8.681625 7.414667 6.433214 42 H 11.915813 12.912270 12.744351 11.544302 10.425928 43 H 11.040889 12.199071 12.305156 11.267153 10.007157 44 H 7.076824 8.229040 8.539992 7.771983 6.543483 45 H 5.409923 6.503110 6.797984 6.086262 4.904928 46 H 6.455297 7.444996 7.325320 6.172282 4.940625 47 H 6.782578 7.941454 8.097237 7.135659 5.821612 48 H 7.837341 8.942417 8.944941 7.838009 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626389 5.613566 6.430526 7.190402 7.201367 33 H 3.165475 3.688572 4.093230 4.082823 3.606009 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762650 4.037377 4.989126 5.046219 4.094186 36 H 7.308987 8.318930 9.601063 10.029739 9.215656 37 H 8.331559 9.142586 10.508453 11.151120 10.504484 38 H 10.046163 10.630382 12.013547 12.839053 12.368994 39 H 8.149250 8.192033 9.477466 10.607197 10.581990 40 H 5.905029 6.139424 7.478388 8.484707 8.322881 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739882 3.987945 4.920317 4.975432 4.040140 45 H 3.460999 4.488554 5.708031 6.129173 5.423423 46 H 3.319649 3.649080 4.727875 5.433614 5.217423 47 H 4.007886 4.724293 5.633907 5.957103 5.405101 48 H 2.671976 3.194760 3.927395 4.236597 3.850432 31 32 33 34 35 31 C 0.000000 32 H 6.466932 0.000000 33 H 3.108943 4.161381 0.000000 34 H 4.434601 5.023440 4.981027 0.000000 35 H 2.827887 7.126655 4.780260 3.483905 0.000000 36 H 7.860881 8.795364 8.574463 5.230627 5.211470 37 H 9.129057 8.392973 9.261694 5.632958 6.806453 38 H 11.022822 9.123087 10.880936 7.018063 8.931555 39 H 9.437779 7.382065 9.493366 5.012863 8.081816 40 H 7.130789 6.479202 7.590579 2.756860 5.632934 41 H 3.363413 5.279336 4.251707 3.182734 4.521265 42 H 3.383811 7.968780 4.847170 6.933351 6.052397 43 H 2.132495 7.987160 4.103338 6.554122 4.562686 44 H 2.799986 5.158772 2.678012 3.644722 2.561333 45 H 4.098937 4.602313 3.784070 2.559275 3.028776 46 H 4.242249 7.414988 6.258932 2.653840 3.060114 47 H 4.428869 8.596090 6.840334 3.882043 2.514175 48 H 3.069543 7.887983 5.750327 3.754823 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708595 2.455981 0.000000 39 H 6.282686 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221520 8.815275 10.099914 7.352055 5.457012 42 H 11.091008 12.233376 13.910218 11.583355 9.503069 43 H 9.723135 11.144939 13.113474 11.541425 9.239374 44 H 6.056290 7.087380 9.032885 8.286859 6.107802 45 H 4.864555 5.513138 7.318948 6.656135 4.598724 46 H 5.799049 6.885493 8.468971 6.399545 4.061856 47 H 5.351738 6.963008 8.869577 7.555346 5.164372 48 H 6.691930 8.110872 9.929644 8.105658 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478710 5.974538 4.513841 0.000000 45 H 4.571384 7.186932 6.069480 1.770136 0.000000 46 H 3.490856 6.387338 6.050789 4.763297 4.411519 47 H 4.893555 6.870219 5.983302 4.909170 4.829093 48 H 3.557936 5.131663 4.545020 4.417846 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512964405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000010 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3134 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 2.00D-15 for 2210 1158. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 0.000000726 0.000000264 2 9 0.000000399 0.000001137 0.000000588 3 9 -0.000000257 0.000000372 -0.000000148 4 8 -0.000000044 -0.000000164 -0.000000058 5 7 0.000000828 -0.000000175 -0.000000068 6 7 0.000000500 -0.000000108 0.000000859 7 7 0.000001306 -0.000000721 0.000000131 8 7 -0.000000290 0.000000249 -0.000000176 9 7 -0.000000517 -0.000002056 -0.000001176 10 6 0.000000947 -0.000001000 0.000000126 11 6 0.000000582 0.000000071 0.000000969 12 6 0.000000535 -0.000000141 0.000000249 13 6 -0.000000232 0.000000617 0.000000062 14 6 -0.000000181 0.000000593 0.000000175 15 6 -0.000000622 0.000000888 -0.000000018 16 6 0.000000151 0.000000315 0.000000104 17 6 -0.000000164 0.000000199 0.000000002 18 6 -0.000000128 -0.000000063 -0.000000137 19 6 -0.000000355 -0.000001829 -0.000000897 20 6 -0.000000229 -0.000000536 -0.000000315 21 6 -0.000000089 -0.000000660 -0.000000371 22 6 -0.000000071 -0.000001147 -0.000000564 23 6 -0.000000456 -0.000001274 -0.000000754 24 6 -0.000000512 -0.000001132 -0.000000763 25 6 -0.000000430 -0.000000799 -0.000000551 26 6 0.000000049 0.000000466 0.000000281 27 6 -0.000000123 0.000000362 0.000000037 28 6 -0.000000382 0.000000621 0.000000289 29 6 0.000000026 0.000000958 0.000000282 30 6 0.000000189 0.000001121 0.000000529 31 6 0.000000093 0.000000934 0.000000564 32 1 0.000001010 -0.000001115 0.000000171 33 1 0.000000967 0.000000246 0.000000677 34 1 -0.000000129 -0.000000135 -0.000000182 35 1 -0.000000032 0.000000941 0.000000379 36 1 -0.000000029 0.000000206 0.000000079 37 1 0.000000041 -0.000000504 -0.000000150 38 1 -0.000000057 -0.000001234 -0.000000517 39 1 -0.000000636 -0.000001350 -0.000000935 40 1 -0.000000526 -0.000000600 -0.000000598 41 1 -0.000000286 0.000000095 -0.000000165 42 1 -0.000000073 0.000001108 0.000000418 43 1 0.000000264 0.000001433 0.000000731 44 1 0.000000674 0.000000511 0.000000605 45 1 0.000000573 0.000000019 0.000000335 46 1 -0.000000765 0.000000539 -0.000000278 47 1 -0.000000763 0.000001023 -0.000000074 48 1 -0.000000633 0.000000993 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 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 0.000000390 RMS 0.000000076 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= 2.55D-11 DEPred=-1.83D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00264 0.00306 0.00406 0.00709 Eigenvalues --- 0.00863 0.01012 0.01451 0.01548 0.01642 Eigenvalues --- 0.01820 0.01904 0.02041 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02262 0.02263 0.02269 Eigenvalues --- 0.02287 0.02297 0.02302 0.02348 0.02487 Eigenvalues --- 0.02516 0.02532 0.02708 0.03226 0.04376 Eigenvalues --- 0.04700 0.04951 0.05187 0.05440 0.05531 Eigenvalues --- 0.05612 0.06001 0.06740 0.06760 0.07175 Eigenvalues --- 0.07310 0.08440 0.08551 0.09533 0.12733 Eigenvalues --- 0.15240 0.15750 0.15822 0.15975 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16018 0.16090 0.16229 0.17289 0.17447 Eigenvalues --- 0.18802 0.19406 0.21186 0.22028 0.22244 Eigenvalues --- 0.22701 0.23040 0.23319 0.23424 0.23718 Eigenvalues --- 0.24154 0.24533 0.24819 0.24946 0.24999 Eigenvalues --- 0.25190 0.25237 0.25733 0.25926 0.26823 Eigenvalues --- 0.27500 0.29231 0.29587 0.30237 0.30797 Eigenvalues --- 0.32089 0.33039 0.34072 0.34542 0.34654 Eigenvalues --- 0.34712 0.34829 0.34944 0.35111 0.35484 Eigenvalues --- 0.35534 0.35571 0.35595 0.35610 0.35663 Eigenvalues --- 0.35814 0.35952 0.36031 0.36304 0.36376 Eigenvalues --- 0.38693 0.40515 0.40820 0.42453 0.42771 Eigenvalues --- 0.43335 0.43693 0.46070 0.46146 0.46923 Eigenvalues --- 0.47039 0.47206 0.47280 0.47532 0.47860 Eigenvalues --- 0.48324 0.48650 0.49783 0.51441 0.52266 Eigenvalues --- 0.52710 0.53279 0.54009 0.55964 0.60043 Eigenvalues --- 0.64861 0.66963 1.30688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.44213841D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33233444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89731 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 0.00000 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2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000032 0.000004 NO Predicted change in Energy=-4.125658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926413 6.673645 2 9 0 -1.989258 10.819229 2.821693 3 9 0 2.367740 9.376060 -0.054746 4 8 0 1.084464 8.418398 4.470007 5 7 0 1.125842 11.197510 5.089252 6 7 0 2.143272 10.918500 5.935562 7 7 0 2.702150 12.623049 4.566778 8 7 0 -0.492353 7.381523 6.489986 9 7 0 3.769327 4.254708 11.990092 10 6 0 3.060303 11.796602 5.583593 11 6 0 1.480241 12.213050 4.284108 12 6 0 -0.101820 10.427953 5.115923 13 6 0 -0.055082 9.191357 4.179725 14 6 0 -1.351199 8.339274 4.373894 15 6 0 -1.368978 7.117947 3.443983 16 6 0 -1.478360 7.879577 5.803359 17 6 0 -2.193861 7.228652 8.034160 18 6 0 -0.874543 7.012725 7.765491 19 6 0 2.985403 4.722508 11.278609 20 6 0 0.121013 6.429809 8.682264 21 6 0 -0.114478 6.371332 10.060177 22 6 0 0.818208 5.810023 10.914149 23 6 0 2.013893 5.301848 10.397242 24 6 0 2.264423 5.361886 9.023766 25 6 0 1.322485 5.922371 8.177976 26 6 0 0.069844 9.649359 2.730013 27 6 0 1.179013 9.294909 1.966263 28 6 0 1.283480 9.734327 0.658423 29 6 0 0.320692 10.524813 0.057915 30 6 0 -0.791108 10.885667 0.808388 31 6 0 -0.892898 10.445733 2.114708 32 1 0 4.018849 11.847981 6.080826 33 1 0 0.825199 12.618338 3.526566 34 1 0 0.912721 7.973417 5.322993 35 1 0 -2.207698 8.974798 4.140697 36 1 0 -2.744128 7.002851 8.934767 37 1 0 -1.027574 6.782089 10.475289 38 1 0 0.628864 5.770798 11.980396 39 1 0 3.191703 4.967709 8.624609 40 1 0 1.511254 5.963555 7.112530 41 1 0 1.954022 8.677462 2.398989 42 1 0 0.441065 10.847324 -0.969031 43 1 0 -1.579572 11.502625 0.394536 44 1 0 -0.929747 11.081053 4.841411 45 1 0 -0.239994 10.104684 6.146911 46 1 0 -0.486856 6.499193 3.616885 47 1 0 -2.259965 6.514120 3.627455 48 1 0 -1.377277 7.427900 2.397734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917691 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647828 4.234229 4.799720 0.000000 5 N 5.482019 3.871533 5.596491 2.847567 0.000000 6 N 5.977086 5.175310 6.189774 3.085358 1.352498 7 N 7.665654 5.320563 5.658025 4.506147 2.188581 8 N 2.551363 5.245466 7.415647 2.764376 4.375199 9 N 9.342027 12.661508 13.163237 9.005359 10.139630 10 C 7.254557 5.837929 6.174912 4.068940 2.084567 11 C 6.630365 4.014825 5.259452 3.819762 1.343568 12 C 4.117894 2.996500 5.825893 2.421319 1.449167 13 C 4.045197 2.869714 4.882103 1.407229 2.499294 14 C 2.847111 2.994432 5.875227 2.438843 3.849283 15 C 3.697774 3.804140 5.594930 2.960283 5.057062 16 C 1.734572 4.218163 7.165846 2.938745 4.277908 17 C 1.718390 6.332765 9.531525 4.986591 5.953549 18 C 2.540040 6.338233 8.789418 4.083361 5.355018 19 C 8.187416 11.551480 12.267110 7.976856 9.148320 20 C 3.984812 7.620141 9.490181 4.756662 6.053957 21 C 4.699688 8.700243 10.839809 6.072721 7.038500 22 C 6.072294 9.922794 11.637625 6.957117 7.940345 23 C 6.758200 10.190959 11.223568 6.760831 7.982620 24 C 6.291556 9.292046 9.926916 5.609928 7.129606 25 C 4.977351 7.977257 8.988785 4.476142 6.116043 26 C 5.273576 2.370001 3.620760 2.360571 3.012958 27 C 6.427568 3.618461 2.346089 2.654420 3.657291 28 C 7.590277 4.070328 1.346323 4.037257 4.668832 29 C 7.835907 3.614004 2.350049 4.948422 5.139565 30 C 6.923962 2.343795 3.605861 4.797149 4.700823 31 C 5.610602 1.356957 4.059864 3.683406 3.672654 32 H 8.042829 6.912136 6.817756 4.792431 3.126631 33 H 6.810519 3.413914 5.071253 4.312400 2.133337 34 H 4.118832 4.772487 5.744960 0.977286 3.239573 35 H 2.847529 2.278028 6.220723 3.355049 4.117365 36 H 2.453644 7.245981 10.610121 6.049460 6.881847 37 H 4.423396 8.706369 11.363912 6.572794 7.289893 38 H 6.768922 10.780680 12.683307 7.976422 8.785446 39 H 7.115221 9.734294 9.769528 5.797278 7.454995 40 H 4.919300 7.364946 7.984272 3.631987 5.624632 41 H 6.569806 4.507250 2.584573 2.261053 3.778099 42 H 8.867511 4.502982 2.590871 5.991392 6.106909 43 H 7.360185 2.554597 4.506152 5.763593 5.427036 44 H 4.183836 2.295730 6.144329 3.359273 2.073749 45 H 3.538278 3.824601 6.766958 2.722086 2.044119 46 H 4.193676 4.642440 5.468634 2.623015 5.181007 47 H 3.433588 4.388223 6.570005 3.939718 5.961098 48 H 4.592874 3.472086 4.882125 3.366834 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445684 6.432509 0.000000 9 N 9.149181 11.237152 7.628241 0.000000 10 C 1.317533 1.358382 5.738975 9.920993 0.000000 11 C 2.200630 1.319493 5.665746 11.311822 2.087747 12 C 2.439853 3.603090 3.364714 10.017431 3.477202 13 C 3.301324 4.419122 2.967155 9.999922 4.296948 14 C 4.615467 5.900641 2.476439 10.045394 5.733920 15 C 5.743524 6.938364 3.180578 10.374791 6.788687 16 C 4.729561 6.442540 1.300663 8.885582 5.999237 17 C 6.068757 8.068035 2.302818 7.749410 7.380900 18 C 5.264116 7.382427 1.381664 6.857073 6.567280 19 C 8.224819 10.370509 6.488148 1.157403 9.081939 20 C 5.637575 7.871196 2.467400 5.383585 6.858838 21 C 6.541148 8.786057 3.729550 4.825828 7.717032 22 C 7.255250 9.500299 4.874464 3.505105 8.323517 23 C 7.174267 9.384455 5.086548 2.591375 8.151565 24 C 6.358273 8.531169 4.254268 3.505662 7.339877 25 C 5.537455 7.735846 2.876122 4.827045 6.652625 26 C 4.023104 4.375566 4.426798 11.337438 4.657942 27 C 4.395587 4.489893 5.188312 11.514795 4.783597 28 C 5.476286 5.062862 6.534247 12.830135 5.627378 29 C 6.166321 5.513962 7.205057 13.913451 6.297303 30 C 5.907586 5.417272 6.681978 13.776708 6.202076 31 C 4.903138 4.865976 5.356573 12.553419 5.430084 32 H 2.098292 2.150992 6.361415 9.624941 1.081060 33 H 3.229555 2.145928 6.159710 12.257629 3.146792 34 H 3.250078 5.039147 1.920011 8.151025 4.392809 35 H 5.092195 6.131711 3.316638 10.936959 6.147874 36 H 6.943645 8.962583 3.345271 7.701454 8.240257 37 H 6.911822 9.107039 4.065517 5.629613 8.110781 38 H 8.082839 10.305999 5.830624 3.487281 9.118185 39 H 6.613780 8.678127 4.894424 3.488337 7.476552 40 H 5.131879 7.228274 2.532318 5.640006 6.225885 41 H 4.191111 4.563623 4.939682 10.716592 4.592885 42 H 7.111679 6.237858 8.277679 14.915722 7.120282 43 H 6.701025 6.082441 7.437744 14.683322 6.967150 44 H 3.266043 3.955231 4.073773 10.944584 4.121085 45 H 2.527236 4.182726 2.756264 9.189104 3.751250 46 H 5.641285 6.969481 3.005536 9.657298 6.671792 47 H 6.641868 7.926155 3.474323 10.554194 7.748313 48 H 6.090548 6.952413 4.187095 11.338872 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897791 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976852 2.526396 1.506938 2.481673 17 C 7.239208 4.809186 4.825273 3.916773 4.665020 18 C 6.686435 4.391024 4.275005 3.672855 4.350973 19 C 10.358415 8.947723 8.922405 8.919765 9.277937 20 C 7.391695 5.362238 5.284886 4.937157 5.489371 21 C 8.368498 6.395465 6.521946 6.142971 6.775339 22 C 9.240913 7.469347 7.586074 7.340189 7.892897 23 C 9.242289 7.658036 7.620135 7.538603 7.942911 24 C 8.367661 6.821685 6.596187 6.599916 6.886170 25 C 7.399982 5.630727 5.345089 5.240329 5.575309 26 C 3.313147 2.515601 1.525463 2.537327 2.998001 27 C 3.738809 3.583948 2.536361 3.621036 3.662660 28 C 4.396405 4.719055 3.806065 4.763657 4.651916 29 C 4.696318 5.076548 4.348405 5.118542 5.091874 30 C 4.359083 4.386283 3.844260 4.417086 4.634221 31 C 3.668991 3.103774 2.557282 3.122680 3.614939 32 H 3.131453 4.464015 5.221948 6.637926 7.639034 33 H 1.080374 2.860631 3.598015 4.874942 5.922461 34 H 4.401801 2.664004 1.930565 2.481930 3.077118 35 H 4.909962 2.738146 2.163834 1.091724 2.153314 36 H 8.162113 5.770328 5.884807 4.952559 5.661536 37 H 8.609018 6.547683 6.810613 6.305283 7.047597 38 H 10.072751 8.327304 8.545085 8.269015 8.869980 39 H 8.617657 7.278217 6.938141 7.076298 7.229261 40 H 6.859819 5.149689 4.633946 4.619286 4.804851 41 H 4.034666 3.830462 2.733424 3.865114 3.816599 42 H 5.526352 6.123501 5.431213 6.168417 6.054684 43 H 4.999593 5.062625 4.689743 5.088638 5.344987 44 H 2.720303 1.089660 2.184907 2.813102 4.225155 45 H 3.297643 1.089280 2.176736 2.737707 4.183423 46 H 6.079705 4.222620 2.784055 2.169343 1.091279 47 H 6.848222 4.710756 3.511996 2.171224 1.091846 48 H 5.884002 4.244486 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254451 5.761922 10.288481 6.767379 27 C 4.877305 7.243278 6.561746 10.530417 7.377862 28 C 6.126844 8.530639 7.910410 11.866053 8.755181 29 C 6.576016 8.989334 8.553950 12.910127 9.549258 30 C 5.870147 8.219078 7.962909 12.722896 9.093105 31 C 4.531453 6.861634 6.611900 11.479268 7.764564 32 H 6.785612 7.984453 7.082591 8.880165 7.163603 33 H 5.739863 7.647342 7.230526 11.274075 8.085481 34 H 2.440661 4.189982 3.175380 7.094631 3.780771 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742036 2.723898 4.581613 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673275 3.401499 40 H 3.784556 4.022157 2.686846 4.590156 2.148075 41 H 4.899755 7.145567 6.290586 9.775124 6.920362 42 H 7.639174 10.054604 9.629478 13.928090 10.619057 43 H 6.510921 8.775423 8.659518 13.611467 9.864679 44 H 3.387590 5.160680 5.010447 9.858854 6.122934 45 H 2.569568 3.956118 3.547205 8.105882 4.479180 46 H 2.769334 4.791481 4.198208 8.597395 5.102194 47 H 2.685133 4.464748 4.392191 9.447959 5.588136 48 H 3.436933 5.698755 5.407211 10.257780 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031858 9.070867 9.025884 7.925272 6.718620 27 C 8.702406 9.609333 9.366055 8.152003 7.069652 28 C 10.082509 10.990748 10.724969 9.489966 8.430671 29 C 10.839096 11.846289 11.706749 10.527126 9.387303 30 C 10.316619 11.422717 11.445225 10.360544 9.133039 31 C 8.963099 10.091969 10.173955 9.140529 7.882382 32 H 7.931791 8.370308 8.093402 7.335417 6.839684 33 H 9.088242 10.046371 10.106939 9.216652 8.168163 34 H 5.105167 5.995851 5.839338 4.726830 3.539156 35 H 6.797046 8.065454 8.393851 7.543034 6.170828 36 H 2.929236 4.246297 5.260324 5.271269 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263820 9.056502 8.681613 7.414652 6.433200 42 H 11.915811 12.912265 12.744342 11.544291 10.425920 43 H 11.040891 12.199071 12.305152 11.267147 10.007153 44 H 7.076838 8.229049 8.539993 7.771981 6.543486 45 H 5.409928 6.503112 6.797982 6.086258 4.904927 46 H 6.455310 7.445012 7.325341 6.172307 4.940647 47 H 6.782582 7.941462 8.097252 7.135679 5.821629 48 H 7.837348 8.942427 8.944957 7.838029 6.554886 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626414 5.613598 6.430570 7.190451 7.201412 33 H 3.165422 3.688484 4.093139 4.082758 3.605980 34 H 3.200432 3.617304 4.999647 5.880575 5.636123 35 H 2.762654 4.037381 4.989132 5.046227 4.094194 36 H 7.308996 8.318931 9.601065 10.029747 9.215670 37 H 8.331559 9.142583 10.508451 11.151120 10.504487 38 H 10.046161 10.630376 12.013541 12.839049 12.368993 39 H 8.149240 8.192018 9.477451 10.607184 10.581981 40 H 5.905021 6.139411 7.478375 8.484698 8.322875 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920308 4.975423 4.040133 45 H 3.460999 4.488556 5.708033 6.129172 5.423420 46 H 3.319638 3.649068 4.727861 5.433600 5.217410 47 H 4.007884 4.724290 5.633905 5.957102 5.405099 48 H 2.671974 3.194763 3.927395 4.236593 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466966 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023405 4.980974 0.000000 35 H 2.827893 7.126652 4.780272 3.483906 0.000000 36 H 7.860896 8.795347 8.574522 5.230627 5.211472 37 H 9.129060 8.392911 9.261713 5.632954 6.806447 38 H 11.022821 9.122998 10.880928 7.018058 8.931550 39 H 9.437771 7.381948 9.493288 5.012855 8.081816 40 H 7.130784 6.479114 7.590517 2.756851 5.632936 41 H 3.363414 5.279359 4.251609 3.182732 4.521268 42 H 3.383811 7.968835 4.847107 6.933351 6.052406 43 H 2.132495 7.987207 4.103334 6.554123 4.562694 44 H 2.799982 5.158772 2.678040 3.644723 2.561340 45 H 4.098934 4.602304 3.784085 2.559276 3.028761 46 H 4.242238 7.414979 6.258880 2.653856 3.060114 47 H 4.428866 8.596082 6.840314 3.882053 2.514177 48 H 3.069535 7.887995 5.750288 3.754839 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708598 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744361 4.292295 4.950949 2.470223 0.000000 41 H 8.221516 8.815270 10.099906 7.352038 5.456996 42 H 11.091016 12.233376 13.910214 11.583342 9.503059 43 H 9.723153 11.144943 13.113474 11.541417 9.239369 44 H 6.056341 7.087400 9.032895 8.286851 6.107802 45 H 4.864586 5.513146 7.318951 6.656129 4.598722 46 H 5.799036 6.885501 8.468986 6.399573 4.061882 47 H 5.351713 6.963005 8.869583 7.555370 5.164394 48 H 6.691917 8.110873 9.929653 8.105682 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974528 4.513834 0.000000 45 H 4.571388 7.186931 6.069475 1.770137 0.000000 46 H 3.490846 6.387323 6.050776 4.763302 4.411523 47 H 4.893554 6.870219 5.983301 4.909180 4.829088 48 H 3.557943 5.131660 4.545010 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521449194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000027 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000005 0.000000748 0.000000242 2 9 0.000000405 0.000001056 0.000000677 3 9 -0.000000348 0.000000401 -0.000000083 4 8 -0.000000169 0.000000002 -0.000000052 5 7 0.000000580 0.000000410 0.000000674 6 7 0.000000936 -0.000000905 -0.000000186 7 7 0.000000606 0.000000103 0.000000772 8 7 -0.000000227 -0.000000085 0.000000027 9 7 -0.000000472 -0.000002121 -0.000001124 10 6 0.000000941 -0.000001109 0.000000425 11 6 0.000001298 -0.000000725 -0.000000002 12 6 0.000000394 0.000000107 0.000000486 13 6 0.000000261 0.000000485 0.000000111 14 6 -0.000000297 0.000000505 0.000000167 15 6 -0.000000454 0.000000877 -0.000000059 16 6 -0.000000261 0.000000605 0.000000028 17 6 -0.000000067 0.000000274 0.000000011 18 6 -0.000000094 -0.000000062 -0.000000217 19 6 -0.000000383 -0.000001756 -0.000000923 20 6 -0.000000233 -0.000000501 -0.000000275 21 6 -0.000000110 -0.000000683 -0.000000424 22 6 -0.000000098 -0.000001125 -0.000000502 23 6 -0.000000426 -0.000001315 -0.000000766 24 6 -0.000000447 -0.000001186 -0.000000762 25 6 -0.000000446 -0.000000736 -0.000000560 26 6 -0.000000104 0.000000598 0.000000284 27 6 -0.000000136 0.000000414 -0.000000028 28 6 -0.000000132 0.000000541 0.000000203 29 6 -0.000000107 0.000000982 0.000000333 30 6 0.000000166 0.000001145 0.000000484 31 6 0.000000179 0.000000933 0.000000610 32 1 0.000001020 -0.000001083 0.000000199 33 1 0.000000920 0.000000167 0.000000711 34 1 -0.000000177 -0.000000184 -0.000000181 35 1 -0.000000057 0.000000920 0.000000326 36 1 -0.000000031 0.000000249 0.000000065 37 1 0.000000064 -0.000000510 -0.000000167 38 1 -0.000000044 -0.000001235 -0.000000524 39 1 -0.000000661 -0.000001351 -0.000000919 40 1 -0.000000561 -0.000000607 -0.000000571 41 1 -0.000000287 0.000000082 -0.000000175 42 1 -0.000000056 0.000001105 0.000000388 43 1 0.000000289 0.000001419 0.000000728 44 1 0.000000601 0.000000447 0.000000512 45 1 0.000000476 0.000000089 0.000000374 46 1 -0.000000811 0.000000548 -0.000000287 47 1 -0.000000798 0.000001030 -0.000000069 48 1 -0.000000649 0.000001035 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000068 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= -1.86D-11 DEPred=-4.13D-11 R= 4.52D-01 Trust test= 4.52D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00262 0.00307 0.00407 0.00706 Eigenvalues --- 0.00860 0.01012 0.01448 0.01546 0.01642 Eigenvalues --- 0.01820 0.01903 0.02039 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02240 0.02262 0.02263 0.02269 Eigenvalues --- 0.02287 0.02296 0.02302 0.02347 0.02469 Eigenvalues --- 0.02517 0.02534 0.02797 0.03229 0.04380 Eigenvalues --- 0.04709 0.04949 0.05198 0.05431 0.05532 Eigenvalues --- 0.05613 0.06004 0.06745 0.06771 0.07145 Eigenvalues --- 0.07410 0.08447 0.08558 0.09528 0.12736 Eigenvalues --- 0.15336 0.15738 0.15828 0.15974 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16019 0.16092 0.16237 0.17293 0.17466 Eigenvalues --- 0.18801 0.19423 0.21242 0.22028 0.22238 Eigenvalues --- 0.22741 0.23050 0.23303 0.23427 0.23719 Eigenvalues --- 0.24152 0.24541 0.24816 0.24940 0.24999 Eigenvalues --- 0.25171 0.25243 0.25750 0.25932 0.26743 Eigenvalues --- 0.27541 0.29223 0.29590 0.30239 0.30876 Eigenvalues --- 0.32078 0.33039 0.34076 0.34546 0.34654 Eigenvalues --- 0.34711 0.34842 0.34947 0.35109 0.35484 Eigenvalues --- 0.35534 0.35571 0.35595 0.35611 0.35663 Eigenvalues --- 0.35814 0.35950 0.36030 0.36305 0.36382 Eigenvalues --- 0.38687 0.40537 0.40835 0.42451 0.42770 Eigenvalues --- 0.43316 0.43655 0.46047 0.46130 0.46946 Eigenvalues --- 0.47075 0.47206 0.47281 0.47547 0.47928 Eigenvalues --- 0.48327 0.48659 0.49852 0.51445 0.52266 Eigenvalues --- 0.52711 0.53279 0.54010 0.55956 0.60065 Eigenvalues --- 0.64838 0.66976 1.30662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.17176740D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29468081D-03 Quartic linear search produced a step of -0.35138. Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27787 R2 3.24729 0.00000 -0.00000 0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 -0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92680 -0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 -0.00000 0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14201 -0.00000 0.00000 -0.00000 0.00000 2.14201 A41 2.15749 0.00000 -0.00000 0.00000 -0.00000 2.15749 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 -0.00000 -0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 -0.00000 0.00000 0.00000 2.09966 A77 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 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 -3.11454 D5 1.27099 -0.00000 0.00000 0.00000 0.00000 1.27100 D6 -0.83645 0.00000 0.00000 0.00000 0.00000 -0.83645 D7 -2.93527 0.00000 0.00000 0.00000 0.00000 -2.93527 D8 0.00094 0.00000 0.00000 0.00000 0.00001 0.00095 D9 3.11824 0.00000 0.00001 -0.00000 0.00001 3.11824 D10 -0.00149 -0.00000 -0.00000 -0.00001 -0.00001 -0.00150 D11 -3.13402 -0.00000 -0.00000 -0.00000 -0.00000 -3.13402 D12 -3.11612 -0.00000 -0.00001 -0.00000 -0.00001 -3.11613 D13 0.03453 0.00000 -0.00001 0.00000 -0.00000 0.03453 D14 -1.55930 0.00000 0.00001 -0.00000 0.00001 -1.55929 D15 2.58154 0.00000 0.00001 -0.00000 0.00001 2.58155 D16 0.54191 0.00000 0.00001 -0.00000 0.00001 0.54192 D17 1.55260 0.00000 0.00002 -0.00001 0.00001 1.55261 D18 -0.58975 0.00000 0.00002 -0.00001 0.00001 -0.58974 D19 -2.62938 0.00000 0.00002 -0.00001 0.00001 -2.62937 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 -0.00074 D23 -3.13512 -0.00000 -0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00001 0.00132 D25 3.13344 -0.00000 -0.00000 -0.00000 -0.00000 3.13344 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 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92700 0.00000 0.00001 -0.00000 0.00000 0.92701 D31 3.04210 0.00000 0.00001 -0.00000 0.00000 3.04210 D32 -1.12250 -0.00000 0.00001 -0.00000 0.00000 -1.12250 D33 3.05277 0.00000 0.00001 -0.00000 0.00000 3.05277 D34 -1.11532 0.00000 0.00001 -0.00000 0.00000 -1.11532 D35 1.00327 -0.00000 0.00000 -0.00000 0.00000 1.00327 D36 -1.14012 0.00000 0.00001 -0.00000 0.00000 -1.14012 D37 0.97497 0.00000 0.00000 -0.00000 0.00000 0.97497 D38 3.09356 -0.00000 0.00000 -0.00000 0.00000 3.09356 D39 -1.05511 -0.00000 0.00000 -0.00000 0.00000 -1.05511 D40 1.07477 0.00000 0.00000 -0.00000 0.00000 1.07477 D41 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D42 3.11860 -0.00000 0.00000 -0.00000 0.00000 3.11860 D43 -1.03471 0.00000 0.00000 -0.00000 0.00000 -1.03470 D44 1.03073 0.00000 0.00000 -0.00000 0.00000 1.03073 D45 1.00840 0.00000 0.00000 -0.00000 0.00000 1.00840 D46 3.13827 0.00000 0.00000 -0.00000 0.00000 3.13828 D47 -1.07947 0.00000 0.00000 -0.00000 0.00000 -1.07947 D48 -0.01004 0.00000 -0.00000 0.00000 0.00000 -0.01004 D49 -3.13615 0.00000 -0.00000 0.00000 -0.00000 -3.13615 D50 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 D51 -1.05848 0.00000 -0.00000 0.00000 0.00000 -1.05848 D52 -2.10668 -0.00000 -0.00000 0.00000 0.00000 -2.10668 D53 1.05039 -0.00000 -0.00000 0.00000 0.00000 1.05039 D54 1.00364 -0.00000 0.00000 0.00000 0.00000 1.00365 D55 3.09770 -0.00000 0.00000 0.00000 0.00000 3.09770 D56 -1.09495 -0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14036 0.00000 0.00000 0.00000 0.00000 -1.14036 D58 0.95369 0.00000 0.00000 0.00000 0.00000 0.95369 D59 3.04423 0.00000 0.00000 0.00000 0.00000 3.04423 D60 3.08027 -0.00000 0.00000 0.00000 0.00000 3.08027 D61 -1.10887 0.00000 0.00000 0.00000 0.00000 -1.10886 D62 0.98167 -0.00000 0.00000 0.00000 0.00000 0.98167 D63 2.38673 -0.00000 -0.00001 0.00000 -0.00001 2.38673 D64 -0.78621 -0.00000 -0.00001 0.00000 -0.00001 -0.78622 D65 -1.74356 -0.00000 -0.00001 0.00000 -0.00001 -1.74357 D66 1.36668 -0.00000 -0.00001 0.00000 -0.00001 1.36667 D67 0.32601 -0.00000 -0.00001 0.00000 -0.00001 0.32600 D68 -2.84694 0.00000 -0.00001 0.00000 -0.00001 -2.84695 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 -0.00000 -0.00000 -0.00000 -0.02172 D73 2.84399 -0.00000 0.00000 -0.00000 0.00000 2.84400 D74 -0.29929 0.00000 0.00000 -0.00000 0.00000 -0.29928 D75 -0.31124 0.00000 0.00000 -0.00000 0.00000 -0.31124 D76 2.82866 0.00000 0.00000 -0.00000 0.00000 2.82867 D77 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D78 -0.02952 0.00000 0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 0.00000 0.00000 0.00000 0.00000 -0.01028 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13284 -0.00000 -0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D84 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 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 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 -0.00000 -0.00000 -0.00000 -0.00000 0.00592 D92 -3.13219 -0.00000 -0.00000 0.00000 -0.00000 -3.13219 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00334 0.00000 -0.00000 0.00000 0.00000 0.00334 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D97 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 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 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01493 0.00000 -0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 -0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D111 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.706833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926426 6.673648 2 9 0 -1.989257 10.819227 2.821695 3 9 0 2.367741 9.376061 -0.054748 4 8 0 1.084466 8.418397 4.470007 5 7 0 1.125841 11.197511 5.089250 6 7 0 2.143276 10.918497 5.935552 7 7 0 2.702138 12.623065 4.566784 8 7 0 -0.492353 7.381520 6.489985 9 7 0 3.769323 4.254699 11.990091 10 6 0 3.060300 11.796609 5.583589 11 6 0 1.480232 12.213058 4.284112 12 6 0 -0.101820 10.427951 5.115922 13 6 0 -0.055079 9.191355 4.179725 14 6 0 -1.351197 8.339272 4.373893 15 6 0 -1.368973 7.117942 3.443984 16 6 0 -1.478359 7.879578 5.803359 17 6 0 -2.193858 7.228664 8.034163 18 6 0 -0.874543 7.012728 7.765492 19 6 0 2.985400 4.722501 11.278608 20 6 0 0.121013 6.429809 8.682265 21 6 0 -0.114477 6.371334 10.060178 22 6 0 0.818208 5.810023 10.914149 23 6 0 2.013890 5.301843 10.397242 24 6 0 2.264420 5.361878 9.023766 25 6 0 1.322482 5.922366 8.177976 26 6 0 0.069846 9.649357 2.730012 27 6 0 1.179015 9.294909 1.966262 28 6 0 1.283481 9.734327 0.658422 29 6 0 0.320692 10.524812 0.057915 30 6 0 -0.791108 10.885665 0.808389 31 6 0 -0.892897 10.445731 2.114709 32 1 0 4.018848 11.847990 6.080819 33 1 0 0.825185 12.618349 3.526576 34 1 0 0.912722 7.973413 5.322991 35 1 0 -2.207696 8.974794 4.140694 36 1 0 -2.744125 7.002870 8.934773 37 1 0 -1.027571 6.782094 10.475291 38 1 0 0.628865 5.770799 11.980397 39 1 0 3.191697 4.967697 8.624608 40 1 0 1.511249 5.963548 7.112529 41 1 0 1.954024 8.677462 2.398987 42 1 0 0.441064 10.847324 -0.969031 43 1 0 -1.579572 11.502624 0.394537 44 1 0 -0.929748 11.081049 4.841410 45 1 0 -0.239993 10.104683 6.146910 46 1 0 -0.486851 6.499189 3.616889 47 1 0 -2.259961 6.514116 3.627455 48 1 0 -1.377269 7.427894 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917682 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647827 4.234228 4.799721 0.000000 5 N 5.482009 3.871529 5.596491 2.847569 0.000000 6 N 5.977080 5.175306 6.189764 3.085352 1.352498 7 N 7.665643 5.320559 5.658040 4.506158 2.188581 8 N 2.551363 5.245465 7.415649 2.764378 4.375203 9 N 9.342028 12.661507 13.163241 9.005360 10.139637 10 C 7.254550 5.837925 6.174912 4.068944 2.084567 11 C 6.630353 4.014820 5.259461 3.819769 1.343568 12 C 4.117884 2.996497 5.825893 2.421319 1.449167 13 C 4.045194 2.869713 4.882103 1.407229 2.499294 14 C 2.847111 2.994431 5.875227 2.438843 3.849284 15 C 3.697780 3.804143 5.594931 2.960281 5.057062 16 C 1.734572 4.218160 7.165847 2.938745 4.277907 17 C 1.718390 6.332758 9.531526 4.986591 5.953542 18 C 2.540040 6.338229 8.789419 4.083362 5.355018 19 C 8.187417 11.551478 12.267114 7.976857 9.148326 20 C 3.984813 7.620138 9.490183 4.756663 6.053959 21 C 4.699688 8.700240 10.839811 6.072721 7.038501 22 C 6.072294 9.922792 11.637628 6.957117 7.940348 23 C 6.758201 10.190958 11.223571 6.760832 7.982626 24 C 6.291556 9.292045 9.926920 5.609930 7.129613 25 C 4.977351 7.977256 8.988789 4.476143 6.116049 26 C 5.273572 2.370001 3.620760 2.360572 3.012956 27 C 6.427566 3.618460 2.346089 2.654421 3.657291 28 C 7.590276 4.070328 1.346324 4.037258 4.668832 29 C 7.835904 3.614004 2.350049 4.948423 5.139564 30 C 6.923957 2.343795 3.605862 4.797149 4.700821 31 C 5.610596 1.356957 4.059864 3.683406 3.672652 32 H 8.042823 6.912132 6.817754 4.792434 3.126631 33 H 6.810505 3.413910 5.071271 4.312410 2.133336 34 H 4.118831 4.772485 5.744961 0.977286 3.239578 35 H 2.847528 2.278026 6.220721 3.355049 4.117365 36 H 2.453644 7.245973 10.610122 6.049459 6.881838 37 H 4.423396 8.706366 11.363913 6.572794 7.289892 38 H 6.768922 10.780678 12.683309 7.976422 8.785448 39 H 7.115221 9.734294 9.769533 5.797280 7.455004 40 H 4.919300 7.364945 7.984277 3.631990 5.624639 41 H 6.569807 4.507250 2.584573 2.261055 3.778101 42 H 8.867507 4.502982 2.590871 5.991392 6.106907 43 H 7.360179 2.554598 4.506152 5.763594 5.427033 44 H 4.183824 2.295726 6.144329 3.359272 2.073749 45 H 3.538267 3.824599 6.766959 2.722087 2.044119 46 H 4.193682 4.642443 5.468638 2.623015 5.181008 47 H 3.433599 4.388224 6.570005 3.939717 5.961098 48 H 4.592880 3.472090 4.882123 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432517 0.000000 9 N 9.149190 11.237167 7.628241 0.000000 10 C 1.317532 1.358382 5.738982 9.921007 0.000000 11 C 2.200630 1.319493 5.665751 11.311831 2.087747 12 C 2.439853 3.603090 3.364715 10.017434 3.477203 13 C 3.301320 4.419128 2.967156 9.999923 4.296949 14 C 4.615466 5.900645 2.476438 10.045394 5.733921 15 C 5.743519 6.938371 3.180575 10.374786 6.788688 16 C 4.729560 6.442541 1.300663 8.885582 5.999238 17 C 6.068754 8.068027 2.302818 7.749411 7.380895 18 C 5.264118 7.382429 1.381664 6.857073 6.567283 19 C 8.224827 10.370522 6.488148 1.157403 9.081952 20 C 5.637579 7.871202 2.467400 5.383585 6.858844 21 C 6.541152 8.786059 3.729550 4.825828 7.717037 22 C 7.255256 9.500304 4.874465 3.505105 8.323524 23 C 7.174275 9.384467 5.086548 2.591375 8.151577 24 C 6.358282 8.531185 4.254268 3.505662 7.339891 25 C 5.537463 7.735860 2.876121 4.827045 6.652637 26 C 4.023097 4.375572 4.426799 11.337439 4.657940 27 C 4.395578 4.489905 5.188314 11.514798 4.783597 28 C 5.476276 5.062873 6.534249 12.830138 5.627376 29 C 6.166313 5.513968 7.205057 13.913454 6.297300 30 C 5.907579 5.417274 6.681978 13.776709 6.202073 31 C 4.903131 4.865976 5.356572 12.553420 5.430080 32 H 2.098292 2.150992 6.361423 9.624959 1.081060 33 H 3.229555 2.145928 6.159714 12.257637 3.146792 34 H 3.250079 5.039159 1.920013 8.151026 4.392816 35 H 5.092195 6.131712 3.316639 10.936960 6.147875 36 H 6.943641 8.962572 3.345271 7.701455 8.240250 37 H 6.911825 9.107037 4.065518 5.629613 8.110783 38 H 8.082845 10.306002 5.830624 3.487281 9.118191 39 H 6.613790 8.678148 4.894423 3.488337 7.476569 40 H 5.131885 7.228292 2.532317 5.640006 6.225899 41 H 4.191103 4.563639 4.939685 10.716595 4.592887 42 H 7.111670 6.237865 8.277680 14.915725 7.120279 43 H 6.701019 6.082440 7.437744 14.683323 6.967145 44 H 3.266044 3.955228 4.073773 10.944586 4.121085 45 H 2.527239 4.182724 2.756266 9.189107 3.751251 46 H 5.641280 6.969491 3.005531 9.657291 6.671795 47 H 6.641866 7.926160 3.474321 10.554189 7.748314 48 H 6.090542 6.952419 4.187092 11.338866 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390983 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976850 2.526395 1.506938 2.481673 17 C 7.239199 4.809178 4.825270 3.916772 4.665023 18 C 6.686434 4.391021 4.275005 3.672855 4.350972 19 C 10.358424 8.947725 8.922406 8.919764 9.277933 20 C 7.391698 5.362238 5.284886 4.937157 5.489369 21 C 8.368499 6.395464 6.521946 6.142971 6.775338 22 C 9.240916 7.469347 7.586074 7.340189 7.892894 23 C 9.242296 7.658038 7.620135 7.538602 7.942907 24 C 8.367672 6.821687 6.596189 6.599915 6.886165 25 C 7.399991 5.630729 5.345090 5.240329 5.575304 26 C 3.313152 2.515600 1.525463 2.537327 2.998002 27 C 3.738817 3.583948 2.536361 3.621036 3.662661 28 C 4.396412 4.719055 3.806065 4.763657 4.651917 29 C 4.696322 5.076548 4.348405 5.118541 5.091875 30 C 4.359083 4.386282 3.844259 4.417085 4.634223 31 C 3.668991 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464016 5.221949 6.637928 7.639035 33 H 1.080374 2.860630 3.598021 4.874945 5.922467 34 H 4.401809 2.664006 1.930565 2.481928 3.077113 35 H 4.909963 2.738147 2.163834 1.091724 2.153313 36 H 8.162101 5.770318 5.884804 4.952559 5.661541 37 H 8.609015 6.547680 6.810612 6.305283 7.047597 38 H 10.072752 8.327303 8.545085 8.269015 8.869978 39 H 8.617672 7.278220 6.938143 7.076297 7.229255 40 H 6.859831 5.149692 4.633947 4.619285 4.804844 41 H 4.034676 3.830462 2.733424 3.865115 3.816599 42 H 5.526356 6.123500 5.431213 6.168416 6.054686 43 H 4.999591 5.062624 4.689743 5.088637 5.344989 44 H 2.720299 1.089660 2.184906 2.813100 4.225154 45 H 3.297642 1.089280 2.176736 2.737707 4.183422 46 H 6.079712 4.222620 2.784056 2.169344 1.091279 47 H 6.848225 4.710755 3.511996 2.171224 1.091846 48 H 5.884006 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254449 5.761921 10.288482 6.767379 27 C 4.877306 7.243277 6.561747 10.530420 7.377863 28 C 6.126844 8.530638 7.910411 11.866055 8.755183 29 C 6.576015 8.989332 8.553950 12.910129 9.549258 30 C 5.870145 8.219074 7.962907 12.722897 9.093105 31 C 4.531451 6.861630 6.611898 11.479268 7.764563 32 H 6.785614 7.984450 7.082595 8.880181 7.163611 33 H 5.739861 7.647331 7.230523 11.274083 8.085482 34 H 2.440661 4.189982 3.175381 7.094632 3.780773 35 H 2.120350 4.267114 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290588 9.775127 6.920365 42 H 7.639173 10.054602 9.629477 13.928093 10.619058 43 H 6.510918 8.775418 8.659516 13.611467 9.864678 44 H 3.387585 5.160670 5.010443 9.858856 6.122932 45 H 2.569566 3.956109 3.547202 8.105884 4.479179 46 H 2.769334 4.791484 4.198206 8.597389 5.102190 47 H 2.685134 4.464754 4.392192 9.447954 5.588135 48 H 3.436934 5.698757 5.407210 10.257775 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031858 9.070867 9.025885 7.925274 6.718621 27 C 8.702407 9.609334 9.366057 8.152006 7.069655 28 C 10.082510 10.990749 10.724972 9.489969 8.430674 29 C 10.839096 11.846290 11.706750 10.527129 9.387305 30 C 10.316618 11.422716 11.445226 10.360545 9.133040 31 C 8.963098 10.091969 10.173955 9.140529 7.882382 32 H 7.931799 8.370318 8.093417 7.335435 6.839699 33 H 9.088240 10.046372 10.106945 9.216662 8.168171 34 H 5.105167 5.995852 5.839339 4.726831 3.539158 35 H 6.797048 8.065456 8.393852 7.543034 6.170828 36 H 2.929235 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056504 8.681617 7.414656 6.433204 42 H 11.915811 12.912266 12.744344 11.544294 10.425922 43 H 11.040890 12.199070 12.305152 11.267148 10.007154 44 H 7.076837 8.229048 8.539994 7.771983 6.543487 45 H 5.409927 6.503112 6.797983 6.086261 4.904929 46 H 6.455306 7.445008 7.325335 6.172300 4.940641 47 H 6.782582 7.941460 8.097248 7.135674 5.821625 48 H 7.837346 8.942424 8.944953 7.838023 6.554881 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626412 5.613596 6.430567 7.190447 7.201407 33 H 3.165432 3.688500 4.093156 4.082771 3.605986 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308993 8.318931 9.601064 10.029745 9.215666 37 H 8.331558 9.142584 10.508451 11.151120 10.504485 38 H 10.046160 10.630377 12.013542 12.839049 12.368992 39 H 8.149242 8.192022 9.477455 10.607187 10.581983 40 H 5.905022 6.139415 7.478379 8.484700 8.322877 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319642 3.649072 4.727866 5.433605 5.217415 47 H 4.007885 4.724291 5.633905 5.957102 5.405100 48 H 2.671975 3.194761 3.927394 4.236594 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466962 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023412 4.980984 0.000000 35 H 2.827891 7.126653 4.780272 3.483905 0.000000 36 H 7.860891 8.795342 8.574507 5.230626 5.211471 37 H 9.129058 8.392915 9.261707 5.632954 6.806449 38 H 11.022820 9.123007 10.880927 7.018058 8.931552 39 H 9.437772 7.381969 9.493302 5.012856 8.081816 40 H 7.130785 6.479131 7.590528 2.756853 5.632935 41 H 3.363414 5.279359 4.251626 3.182733 4.521268 42 H 3.383811 7.968830 4.847119 6.933351 6.052403 43 H 2.132495 7.987202 4.103337 6.554122 4.562691 44 H 2.799979 5.158772 2.678034 3.644724 2.561340 45 H 4.098932 4.602305 3.784082 2.559279 3.028763 46 H 4.242241 7.414981 6.258890 2.653851 3.060114 47 H 4.428867 8.596083 6.840319 3.882049 2.514176 48 H 3.069538 7.887993 5.750296 3.754833 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950949 2.470223 0.000000 41 H 8.221518 8.815271 10.099908 7.352043 5.457001 42 H 11.091013 12.233376 13.910214 11.583345 9.503062 43 H 9.723147 11.144941 13.113473 11.541418 9.239370 44 H 6.056329 7.087397 9.032894 8.286854 6.107803 45 H 4.864575 5.513143 7.318950 6.656132 4.598724 46 H 5.799040 6.885499 8.468982 6.399565 4.061874 47 H 5.351721 6.963007 8.869582 7.555364 5.164387 48 H 6.691921 8.110873 9.929651 8.105675 5.719890 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490849 6.387328 6.050781 4.763302 4.411522 47 H 4.893554 6.870218 5.983301 4.909178 4.829089 48 H 3.557940 5.131661 4.545013 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521320280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000008 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1639 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3250 2628. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000012 0.000000669 0.000000247 2 9 0.000000333 0.000001121 0.000000638 3 9 -0.000000381 0.000000412 -0.000000061 4 8 -0.000000170 -0.000000019 -0.000000131 5 7 0.000000788 -0.000000394 0.000000179 6 7 0.000000622 -0.000000345 0.000000502 7 7 0.000001167 -0.000000776 0.000000196 8 7 -0.000000163 0.000000099 -0.000000086 9 7 -0.000000431 -0.000002118 -0.000001084 10 6 0.000000883 -0.000000772 0.000000271 11 6 0.000000844 0.000000233 0.000000806 12 6 0.000000487 0.000000128 0.000000377 13 6 0.000000087 0.000000328 0.000000171 14 6 -0.000000184 0.000000625 0.000000173 15 6 -0.000000589 0.000000834 -0.000000049 16 6 -0.000000203 0.000000477 0.000000054 17 6 -0.000000108 0.000000231 0.000000028 18 6 -0.000000184 -0.000000077 -0.000000142 19 6 -0.000000560 -0.000001687 -0.000001089 20 6 -0.000000232 -0.000000503 -0.000000326 21 6 -0.000000098 -0.000000703 -0.000000315 22 6 -0.000000070 -0.000001140 -0.000000563 23 6 -0.000000327 -0.000001353 -0.000000708 24 6 -0.000000491 -0.000001160 -0.000000674 25 6 -0.000000385 -0.000000765 -0.000000565 26 6 0.000000027 0.000000553 0.000000242 27 6 -0.000000160 0.000000380 0.000000027 28 6 -0.000000169 0.000000572 0.000000105 29 6 -0.000000042 0.000000960 0.000000364 30 6 0.000000157 0.000001138 0.000000528 31 6 0.000000164 0.000000944 0.000000463 32 1 0.000000977 -0.000001141 0.000000165 33 1 0.000000918 0.000000178 0.000000640 34 1 -0.000000169 -0.000000141 -0.000000150 35 1 -0.000000022 0.000000927 0.000000352 36 1 -0.000000043 0.000000225 0.000000058 37 1 0.000000046 -0.000000514 -0.000000163 38 1 -0.000000064 -0.000001235 -0.000000532 39 1 -0.000000653 -0.000001331 -0.000000938 40 1 -0.000000536 -0.000000609 -0.000000590 41 1 -0.000000289 0.000000082 -0.000000146 42 1 -0.000000053 0.000001103 0.000000401 43 1 0.000000280 0.000001427 0.000000735 44 1 0.000000650 0.000000455 0.000000589 45 1 0.000000529 0.000000077 0.000000356 46 1 -0.000000768 0.000000550 -0.000000271 47 1 -0.000000763 0.000001038 -0.000000076 48 1 -0.000000640 0.000001020 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 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 0.000000321 RMS 0.000000061 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= -3.50D-11 DEPred=-1.71D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00285 0.00305 0.00413 0.00716 Eigenvalues --- 0.00867 0.01012 0.01459 0.01542 0.01644 Eigenvalues --- 0.01820 0.01904 0.02042 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02240 0.02262 0.02263 0.02269 Eigenvalues --- 0.02288 0.02297 0.02301 0.02348 0.02484 Eigenvalues --- 0.02516 0.02536 0.02835 0.03228 0.04379 Eigenvalues --- 0.04712 0.04953 0.05184 0.05459 0.05535 Eigenvalues --- 0.05616 0.05997 0.06739 0.06770 0.07166 Eigenvalues --- 0.07340 0.08431 0.08554 0.09543 0.12792 Eigenvalues --- 0.15316 0.15750 0.15825 0.15976 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16019 0.16093 0.16234 0.17284 0.17470 Eigenvalues --- 0.18851 0.19409 0.21181 0.22026 0.22216 Eigenvalues --- 0.22573 0.23032 0.23332 0.23385 0.23706 Eigenvalues --- 0.24150 0.24547 0.24829 0.24940 0.24999 Eigenvalues --- 0.25196 0.25233 0.25733 0.25926 0.26732 Eigenvalues --- 0.27604 0.29244 0.29579 0.30236 0.30934 Eigenvalues --- 0.32077 0.33039 0.34075 0.34551 0.34655 Eigenvalues --- 0.34711 0.34862 0.34945 0.35114 0.35487 Eigenvalues --- 0.35535 0.35572 0.35597 0.35612 0.35663 Eigenvalues --- 0.35813 0.35954 0.36031 0.36309 0.36381 Eigenvalues --- 0.38683 0.40547 0.40800 0.42474 0.42772 Eigenvalues --- 0.43319 0.43687 0.46075 0.46128 0.46938 Eigenvalues --- 0.47070 0.47221 0.47284 0.47548 0.47929 Eigenvalues --- 0.48328 0.48656 0.49890 0.51456 0.52278 Eigenvalues --- 0.52712 0.53295 0.54008 0.55956 0.60079 Eigenvalues --- 0.64851 0.66967 1.30680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.74558524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04602180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 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 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14201 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2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 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-3.14144 D120 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000031 0.000004 NO Predicted change in Energy=-2.186370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978090 7.926374 6.673633 2 9 0 -1.989260 10.819239 2.821698 3 9 0 2.367728 9.376057 -0.054752 4 8 0 1.084456 8.418395 4.470003 5 7 0 1.125854 11.197496 5.089258 6 7 0 2.143270 10.918481 5.935583 7 7 0 2.702187 12.623005 4.566784 8 7 0 -0.492355 7.381532 6.489987 9 7 0 3.769344 4.254755 11.990100 10 6 0 3.060317 11.796566 5.583614 11 6 0 1.480276 12.213020 4.284105 12 6 0 -0.101818 10.427954 5.115923 13 6 0 -0.055087 9.191358 4.179724 14 6 0 -1.351207 8.339280 4.373894 15 6 0 -1.368997 7.117958 3.443976 16 6 0 -1.478366 7.879574 5.803357 17 6 0 -2.193872 7.228616 8.034147 18 6 0 -0.874548 7.012716 7.765486 19 6 0 2.985416 4.722546 11.278615 20 6 0 0.121013 6.429811 8.682262 21 6 0 -0.114488 6.371318 10.060172 22 6 0 0.818203 5.810020 10.914147 23 6 0 2.013901 5.301874 10.397246 24 6 0 2.264442 5.361928 9.023772 25 6 0 1.322499 5.922402 8.177980 26 6 0 0.069838 9.649361 2.730012 27 6 0 1.179004 9.294907 1.966259 28 6 0 1.283471 9.734327 0.658420 29 6 0 0.320686 10.524819 0.057916 30 6 0 -0.791112 10.885676 0.808391 31 6 0 -0.892902 10.445740 2.114710 32 1 0 4.018858 11.847939 6.080857 33 1 0 0.825249 12.618307 3.526550 34 1 0 0.912715 7.973418 5.322992 35 1 0 -2.207704 8.974810 4.140705 36 1 0 -2.744141 7.002797 8.934748 37 1 0 -1.027595 6.782053 10.475281 38 1 0 0.628851 5.770782 11.980393 39 1 0 3.191732 4.967773 8.624619 40 1 0 1.511275 5.963598 7.112535 41 1 0 1.954011 8.677456 2.398983 42 1 0 0.441058 10.847332 -0.969030 43 1 0 -1.579574 11.502639 0.394541 44 1 0 -0.929737 11.081062 4.841406 45 1 0 -0.240002 10.104686 6.146910 46 1 0 -0.486875 6.499201 3.616869 47 1 0 -2.259985 6.514133 3.627451 48 1 0 -1.377301 7.427917 2.397729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917708 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647833 4.234229 4.799719 0.000000 5 N 5.482046 3.871542 5.596493 2.847559 0.000000 6 N 5.977102 5.175319 6.189795 3.085359 1.352498 7 N 7.665684 5.320580 5.658014 4.506126 2.188581 8 N 2.551363 5.245464 7.415646 2.764372 4.375182 9 N 9.342027 12.661499 13.163233 9.005353 10.139591 10 C 7.254577 5.837942 6.174926 4.068931 2.084567 11 C 6.630400 4.014839 5.259431 3.819740 1.343568 12 C 4.117924 2.996499 5.825893 2.421319 1.449167 13 C 4.045208 2.869714 4.882103 1.407229 2.499292 14 C 2.847110 2.994431 5.875227 2.438843 3.849282 15 C 3.697756 3.804135 5.594928 2.960286 5.057060 16 C 1.734572 4.218167 7.165845 2.938744 4.277909 17 C 1.718390 6.332777 9.531525 4.986595 5.953566 18 C 2.540040 6.338237 8.789417 4.083361 5.355014 19 C 8.187416 11.551472 12.267106 7.976851 9.148283 20 C 3.984813 7.620140 9.490179 4.756660 6.053940 21 C 4.699688 8.700246 10.839812 6.072724 7.038496 22 C 6.072294 9.922794 11.637628 6.957119 7.940332 23 C 6.758200 10.190954 11.223565 6.760827 7.982588 24 C 6.291556 9.292037 9.926907 5.609917 7.129561 25 C 4.977352 7.977250 8.988776 4.476130 6.116002 26 C 5.273585 2.370001 3.620760 2.360571 3.012961 27 C 6.427572 3.618461 2.346089 2.654420 3.657293 28 C 7.590281 4.070328 1.346324 4.037257 4.668836 29 C 7.835914 3.614004 2.350049 4.948422 5.139572 30 C 6.923973 2.343795 3.605862 4.797149 4.700831 31 C 5.610614 1.356957 4.059864 3.683406 3.672662 32 H 8.042844 6.912150 6.817780 4.792425 3.126630 33 H 6.810562 3.413930 5.071208 4.312372 2.133337 34 H 4.118836 4.772486 5.744961 0.977286 3.239558 35 H 2.847531 2.278029 6.220726 3.355049 4.117364 36 H 2.453644 7.245996 10.610121 6.049465 6.881871 37 H 4.423396 8.706377 11.363919 6.572803 7.289905 38 H 6.768922 10.780683 12.683312 7.976427 8.785441 39 H 7.115221 9.734281 9.769515 5.797261 7.454936 40 H 4.919302 7.364936 7.984258 3.631966 5.624579 41 H 6.569808 4.507250 2.584573 2.261053 3.778098 42 H 8.867517 4.502982 2.590871 5.991392 6.106915 43 H 7.360198 2.554597 4.506153 5.763593 5.427045 44 H 4.183881 2.295727 6.144321 3.359272 2.073750 45 H 3.538306 3.824595 6.766961 2.722092 2.044118 46 H 4.193659 4.642433 5.468625 2.623018 5.181003 47 H 3.433558 4.388219 6.570004 3.939720 5.961096 48 H 4.592857 3.472076 4.882126 3.366841 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445659 6.432484 0.000000 9 N 9.149128 11.237084 7.628241 0.000000 10 C 1.317533 1.358382 5.738947 9.920922 0.000000 11 C 2.200630 1.319493 5.665726 11.311771 2.087747 12 C 2.439852 3.603090 3.364707 10.017414 3.477202 13 C 3.301328 4.419115 2.967151 9.999915 4.296948 14 C 4.615465 5.900637 2.476440 10.045396 5.733916 15 C 5.743526 6.938356 3.180589 10.374811 6.788685 16 C 4.729554 6.442537 1.300663 8.885582 5.999230 17 C 6.068762 8.068051 2.302818 7.749410 7.380907 18 C 5.264101 7.382417 1.381664 6.857072 6.567263 19 C 8.224768 10.370446 6.488148 1.157403 9.081873 20 C 5.637546 7.871167 2.467400 5.383584 6.858804 21 C 6.541131 8.786044 3.729550 4.825827 7.717012 22 C 7.255223 9.500273 4.874465 3.505104 8.323484 23 C 7.174221 9.384402 5.086549 2.591374 8.151507 24 C 6.358213 8.531097 4.254269 3.505662 7.339801 25 C 5.537401 7.735785 2.876122 4.827045 6.652560 26 C 4.023117 4.375564 4.426795 11.337432 4.657950 27 C 4.395604 4.489883 5.188310 11.514790 4.783607 28 C 5.476306 5.062857 6.534246 12.830130 5.627393 29 C 6.166341 5.513966 7.205055 13.913446 6.297322 30 C 5.907603 5.417284 6.681976 13.776701 6.202095 31 C 4.903151 4.865985 5.356571 12.553412 5.430098 32 H 2.098292 2.150992 6.361385 9.624856 1.081060 33 H 3.229555 2.145928 6.159695 12.257584 3.146792 34 H 3.250066 5.039119 1.920008 8.151020 4.392787 35 H 5.092191 6.131713 3.316636 10.936957 6.147873 36 H 6.943656 8.962608 3.345271 7.701454 8.240270 37 H 6.911821 9.107049 4.065517 5.629612 8.110781 38 H 8.082821 10.305983 5.830624 3.487280 9.118162 39 H 6.613706 8.678034 4.894424 3.488337 7.476457 40 H 5.131812 7.228197 2.532319 5.640005 6.225805 41 H 4.191127 4.563604 4.939680 10.716587 4.592889 42 H 7.111699 6.237864 8.277678 14.915717 7.120302 43 H 6.701041 6.082459 7.437743 14.683315 6.967170 44 H 3.266041 3.955234 4.073775 10.944572 4.121086 45 H 2.527232 4.182727 2.756257 9.189092 3.751248 46 H 5.641288 6.969465 3.005552 9.657325 6.671787 47 H 6.641868 7.926148 3.474335 10.554217 7.748309 48 H 6.090556 6.952408 4.187106 11.338893 6.994814 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390970 1.551716 0.000000 14 C 4.799085 2.544432 1.563223 0.000000 15 C 5.897781 3.918829 2.562552 1.535152 0.000000 16 C 5.462640 2.976859 2.526397 1.506938 2.481672 17 C 7.239230 4.809208 4.825280 3.916773 4.665011 18 C 6.686431 4.391030 4.275007 3.672856 4.350977 19 C 10.358369 8.947707 8.922398 8.919767 9.277956 20 C 7.391676 5.362236 5.284884 4.937159 5.489382 21 C 8.368494 6.395471 6.521949 6.142972 6.775346 22 C 9.240898 7.469347 7.586074 7.340191 7.892907 23 C 9.242250 7.658024 7.620129 7.538605 7.942928 24 C 8.367605 6.821663 6.596177 6.599918 6.886192 25 C 7.399934 5.630708 5.345078 5.240332 5.575328 26 C 3.313139 2.515600 1.525464 2.537327 2.997998 27 C 3.738790 3.583948 2.536362 3.621036 3.662658 28 C 4.396389 4.719054 3.806065 4.763657 4.651913 29 C 4.696312 5.076547 4.348405 5.118542 5.091869 30 C 4.359086 4.386282 3.844260 4.417086 4.634216 31 C 3.668995 3.103773 2.557282 3.122680 3.614934 32 H 3.131453 4.464015 5.221949 6.637922 7.639034 33 H 1.080374 2.860631 3.598001 4.874938 5.922446 34 H 4.401776 2.664001 1.930564 2.481932 3.077128 35 H 4.909965 2.738144 2.163833 1.091724 2.153314 36 H 8.162144 5.770355 5.884816 4.952559 5.661525 37 H 8.609034 6.547700 6.810621 6.305284 7.047598 38 H 10.072745 8.327309 8.545089 8.269017 8.869988 39 H 8.617583 7.278186 6.938126 7.076300 7.229287 40 H 6.859756 5.149661 4.633930 4.619289 4.804876 41 H 4.034640 3.830462 2.733424 3.865114 3.816599 42 H 5.526346 6.123499 5.431213 6.168417 6.054680 43 H 4.999603 5.062623 4.689743 5.088638 5.344982 44 H 2.720308 1.089660 2.184907 2.813107 4.225157 45 H 3.297646 1.089280 2.176737 2.737704 4.183423 46 H 6.079688 4.222621 2.784054 2.169343 1.091279 47 H 6.848215 4.710756 3.511996 2.171225 1.091846 48 H 5.883993 4.244486 2.834340 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737612 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196337 4.265710 1.433971 2.792210 24 C 5.542403 4.933603 3.763196 2.452128 2.418944 25 C 4.161034 3.753897 2.487157 3.717376 1.398332 26 C 3.869694 6.254457 5.761923 10.288475 6.767378 27 C 4.877305 7.243280 6.561746 10.530412 7.377860 28 C 6.126844 8.530641 7.910410 11.866048 8.755179 29 C 6.576017 8.989339 8.553952 12.910122 9.549257 30 C 5.870149 8.219086 7.962911 12.722890 9.093104 31 C 4.531456 6.861643 6.611903 11.479262 7.764563 32 H 6.785602 7.984453 7.082568 8.880085 7.163561 33 H 5.739868 7.647371 7.230528 11.274036 8.085468 34 H 2.440661 4.189985 3.175380 7.094626 3.780769 35 H 2.120350 4.267115 4.331992 9.797959 5.703129 36 H 3.489489 1.079293 2.205142 6.597051 2.932775 37 H 4.820231 2.742035 2.723898 4.581613 2.158308 38 H 6.858800 5.066152 4.644141 2.672955 3.401453 39 H 6.184491 5.870672 4.631904 2.673275 3.401499 40 H 3.784557 4.022158 2.686847 4.590155 2.148076 41 H 4.899754 7.145568 6.290585 9.775120 6.920360 42 H 7.639175 10.054608 9.629479 13.928085 10.619056 43 H 6.510924 8.775432 8.659521 13.611461 9.864679 44 H 3.387605 5.160714 5.010462 9.858844 6.122939 45 H 2.569572 3.956141 3.547212 8.105872 4.479179 46 H 2.769334 4.791474 4.198215 8.597421 5.102210 47 H 2.685130 4.464731 4.392193 9.447980 5.588146 48 H 3.436933 5.698747 5.407215 10.257800 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031861 9.070868 9.025880 7.925263 6.718611 27 C 8.702409 9.609334 9.366051 8.151993 7.069643 28 C 10.082512 10.990750 10.724966 9.489957 8.430662 29 C 10.839099 11.846291 11.706745 10.527118 9.387295 30 C 10.316623 11.422717 11.445221 10.360535 9.133032 31 C 8.963103 10.091970 10.173950 9.140520 7.882374 32 H 7.931763 8.370265 8.093332 7.335330 6.839610 33 H 9.088245 10.046363 10.106906 9.216603 8.168121 34 H 5.105169 5.995852 5.839334 4.726820 3.539145 35 H 6.797044 8.065452 8.393850 7.543033 6.170827 36 H 2.929236 4.246296 5.260324 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263823 9.056504 8.681610 7.414642 6.433190 42 H 11.915814 12.912267 12.744338 11.544283 10.425913 43 H 11.040895 12.199071 12.305147 11.267139 10.007147 44 H 7.076852 8.229055 8.539987 7.771966 6.543475 45 H 5.409937 6.503115 6.797973 6.086241 4.904911 46 H 6.455322 7.445029 7.325365 6.172336 4.940674 47 H 6.782585 7.941470 8.097271 7.135706 5.821653 48 H 7.837355 8.942438 8.944975 7.838051 6.554906 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626426 5.613613 6.430592 7.190476 7.201434 33 H 3.165400 3.688446 4.093101 4.082732 3.605970 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762656 4.037384 4.989135 5.046231 4.094198 36 H 7.309003 8.318935 9.601068 10.029753 9.215680 37 H 8.331567 9.142591 10.508459 11.151128 10.504495 38 H 10.046164 10.630381 12.013546 12.839053 12.368996 39 H 8.149226 8.192004 9.477437 10.607171 10.581968 40 H 5.905006 6.139396 7.478361 8.484686 8.322864 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987933 4.920300 4.975414 4.040124 45 H 3.460999 4.488559 5.708034 6.129170 5.423417 46 H 3.319631 3.649060 4.727852 5.433590 5.217401 47 H 4.007883 4.724289 5.633903 5.957100 5.405097 48 H 2.671973 3.194764 3.927395 4.236589 3.850417 31 32 33 34 35 31 C 0.000000 32 H 6.466983 0.000000 33 H 3.108919 4.161381 0.000000 34 H 4.434602 5.023385 4.980948 0.000000 35 H 2.827896 7.126649 4.780278 3.483906 0.000000 36 H 7.860907 8.795354 8.574561 5.230630 5.211473 37 H 9.129068 8.392905 9.261736 5.632960 6.806445 38 H 11.022824 9.122966 10.880930 7.018061 8.931548 39 H 9.437758 7.381839 9.493220 5.012840 8.081815 40 H 7.130773 6.479027 7.590459 2.756831 5.632937 41 H 3.363414 5.279370 4.251566 3.182733 4.521270 42 H 3.383811 7.968863 4.847081 6.933352 6.052410 43 H 2.132495 7.987231 4.103336 6.554123 4.562698 44 H 2.799975 5.158772 2.678048 3.644722 2.561343 45 H 4.098930 4.602301 3.784090 2.559277 3.028750 46 H 4.242230 7.414975 6.258856 2.653869 3.060113 47 H 4.428864 8.596078 6.840306 3.882061 2.514179 48 H 3.069528 7.888001 5.750271 3.754851 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282682 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950949 2.470223 0.000000 41 H 8.221517 8.815277 10.099911 7.352023 5.456978 42 H 11.091022 12.233384 13.910218 11.583329 9.503047 43 H 9.723165 11.144951 13.113477 11.541404 9.239360 44 H 6.056381 7.087425 9.032906 8.286827 6.107782 45 H 4.864614 5.513165 7.318959 6.656104 4.598697 46 H 5.799025 6.885506 8.469000 6.399608 4.061915 47 H 5.351692 6.962998 8.869587 7.555404 5.164427 48 H 6.691905 8.110874 9.929662 8.105710 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478700 5.974519 4.513826 0.000000 45 H 4.571393 7.186930 6.069470 1.770137 0.000000 46 H 3.490840 6.387313 6.050767 4.763304 4.411528 47 H 4.893553 6.870217 5.983298 4.909184 4.829087 48 H 3.557948 5.131656 4.545002 4.417844 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299124 0.0724520 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525489116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000026 -0.000012 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3137 760. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000088 0.000000774 0.000000249 2 9 0.000000406 0.000001046 0.000000663 3 9 -0.000000369 0.000000412 -0.000000074 4 8 -0.000000219 0.000000013 -0.000000030 5 7 0.000000589 0.000000245 0.000000473 6 7 0.000000877 -0.000000680 -0.000000024 7 7 0.000000678 0.000000011 0.000000772 8 7 -0.000000178 -0.000000167 0.000000026 9 7 -0.000000498 -0.000002100 -0.000001150 10 6 0.000001004 -0.000001206 0.000000366 11 6 0.000001267 -0.000000472 0.000000171 12 6 0.000000346 -0.000000040 0.000000447 13 6 0.000000308 0.000000550 0.000000041 14 6 -0.000000333 0.000000378 0.000000221 15 6 -0.000000382 0.000000914 -0.000000032 16 6 -0.000000380 0.000000674 -0.000000011 17 6 -0.000000127 0.000000335 0.000000001 18 6 -0.000000055 -0.000000060 -0.000000292 19 6 -0.000000350 -0.000001789 -0.000000888 20 6 -0.000000214 -0.000000517 -0.000000227 21 6 -0.000000106 -0.000000677 -0.000000466 22 6 -0.000000020 -0.000001148 -0.000000539 23 6 -0.000000474 -0.000001290 -0.000000740 24 6 -0.000000470 -0.000001187 -0.000000735 25 6 -0.000000439 -0.000000747 -0.000000556 26 6 -0.000000161 0.000000591 0.000000306 27 6 -0.000000130 0.000000433 -0.000000055 28 6 -0.000000106 0.000000518 0.000000246 29 6 -0.000000122 0.000000990 0.000000327 30 6 0.000000205 0.000001144 0.000000434 31 6 0.000000183 0.000000921 0.000000699 32 1 0.000001005 -0.000001070 0.000000177 33 1 0.000000873 0.000000160 0.000000691 34 1 -0.000000147 -0.000000215 -0.000000170 35 1 -0.000000076 0.000000916 0.000000316 36 1 -0.000000021 0.000000264 0.000000066 37 1 0.000000055 -0.000000495 -0.000000167 38 1 -0.000000041 -0.000001226 -0.000000527 39 1 -0.000000669 -0.000001360 -0.000000920 40 1 -0.000000579 -0.000000601 -0.000000581 41 1 -0.000000278 0.000000078 -0.000000181 42 1 -0.000000061 0.000001104 0.000000394 43 1 0.000000285 0.000001418 0.000000719 44 1 0.000000611 0.000000470 0.000000523 45 1 0.000000526 0.000000097 0.000000389 46 1 -0.000000837 0.000000538 -0.000000302 47 1 -0.000000815 0.000001014 -0.000000075 48 1 -0.000000646 0.000001037 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 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 0.000000325 RMS 0.000000078 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= 4.14D-11 DEPred=-2.19D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00268 0.00308 0.00405 0.00701 Eigenvalues --- 0.00864 0.01012 0.01434 0.01555 0.01643 Eigenvalues --- 0.01820 0.01903 0.02046 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02240 0.02262 0.02263 0.02269 Eigenvalues --- 0.02288 0.02296 0.02302 0.02347 0.02476 Eigenvalues --- 0.02516 0.02536 0.02880 0.03235 0.04383 Eigenvalues --- 0.04726 0.04947 0.05195 0.05441 0.05531 Eigenvalues --- 0.05614 0.06006 0.06743 0.06749 0.07144 Eigenvalues --- 0.07370 0.08424 0.08561 0.09541 0.12767 Eigenvalues --- 0.15344 0.15694 0.15826 0.15973 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16020 0.16094 0.16233 0.17285 0.17442 Eigenvalues --- 0.18812 0.19425 0.21240 0.22025 0.22187 Eigenvalues --- 0.22690 0.23047 0.23268 0.23414 0.23712 Eigenvalues --- 0.24149 0.24551 0.24825 0.24927 0.24999 Eigenvalues --- 0.25137 0.25242 0.25747 0.25932 0.26637 Eigenvalues --- 0.27589 0.29224 0.29586 0.30225 0.30974 Eigenvalues --- 0.32090 0.33039 0.34082 0.34550 0.34649 Eigenvalues --- 0.34708 0.34851 0.34948 0.35117 0.35486 Eigenvalues --- 0.35534 0.35571 0.35596 0.35612 0.35663 Eigenvalues --- 0.35814 0.35954 0.36028 0.36312 0.36377 Eigenvalues --- 0.38648 0.40541 0.40816 0.42469 0.42765 Eigenvalues --- 0.43278 0.43622 0.46000 0.46113 0.46948 Eigenvalues --- 0.47069 0.47236 0.47281 0.47553 0.47952 Eigenvalues --- 0.48315 0.48659 0.49915 0.51413 0.52274 Eigenvalues --- 0.52708 0.53282 0.54005 0.55926 0.60064 Eigenvalues --- 0.64710 0.66969 1.30603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.26141407D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41860879D-03 Quartic linear search produced a step of -0.83750. Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92680 -0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 0.00000 1.91523 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 -0.00000 0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 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-3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000035 0.000004 NO Predicted change in Energy=-3.061471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978070 7.926436 6.673654 2 9 0 -1.989259 10.819225 2.821691 3 9 0 2.367745 9.376060 -0.054743 4 8 0 1.084467 8.418404 4.470012 5 7 0 1.125837 11.197519 5.089246 6 7 0 2.143270 10.918512 5.935553 7 7 0 2.702137 12.623064 4.566767 8 7 0 -0.492353 7.381521 6.489987 9 7 0 3.769320 4.254682 11.990085 10 6 0 3.060297 11.796618 5.583581 11 6 0 1.480229 12.213059 4.284101 12 6 0 -0.101823 10.427958 5.115922 13 6 0 -0.055080 9.191360 4.179727 14 6 0 -1.351196 8.339273 4.373896 15 6 0 -1.368965 7.117941 3.443991 16 6 0 -1.478358 7.879582 5.803362 17 6 0 -2.193857 7.228671 8.034168 18 6 0 -0.874542 7.012730 7.765495 19 6 0 2.985397 4.722487 11.278604 20 6 0 0.121012 6.429807 8.682266 21 6 0 -0.114478 6.371328 10.060179 22 6 0 0.818207 5.810013 10.914149 23 6 0 2.013888 5.301834 10.397240 24 6 0 2.264418 5.361873 9.023764 25 6 0 1.322481 5.922365 8.177976 26 6 0 0.069846 9.649359 2.730014 27 6 0 1.179016 9.294910 1.966265 28 6 0 1.283483 9.734326 0.658425 29 6 0 0.320694 10.524809 0.057915 30 6 0 -0.791107 10.885661 0.808387 31 6 0 -0.892897 10.445730 2.114707 32 1 0 4.018844 11.848002 6.080810 33 1 0 0.825183 12.618344 3.526560 34 1 0 0.912721 7.973418 5.322995 35 1 0 -2.207696 8.974792 4.140693 36 1 0 -2.744123 7.002879 8.934778 37 1 0 -1.027572 6.782088 10.475294 38 1 0 0.628864 5.770786 11.980396 39 1 0 3.191695 4.967693 8.624605 40 1 0 1.511248 5.963550 7.112529 41 1 0 1.954026 8.677466 2.398993 42 1 0 0.441067 10.847318 -0.969031 43 1 0 -1.579572 11.502617 0.394532 44 1 0 -0.929753 11.081053 4.841408 45 1 0 -0.239995 10.104692 6.146911 46 1 0 -0.486843 6.499190 3.616901 47 1 0 -2.259953 6.514113 3.627459 48 1 0 -1.377258 7.427889 2.397740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917682 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647825 4.234229 4.799720 0.000000 5 N 5.482006 3.871529 5.596487 2.847568 0.000000 6 N 5.977076 5.175306 6.189765 3.085355 1.352498 7 N 7.665640 5.320557 5.658021 4.506150 2.188581 8 N 2.551363 5.245468 7.415648 2.764378 4.375210 9 N 9.342028 12.661512 13.163236 9.005360 10.139653 10 C 7.254546 5.837923 6.174902 4.068939 2.084567 11 C 6.630350 4.014818 5.259450 3.819764 1.343568 12 C 4.117880 2.996498 5.825893 2.421319 1.449167 13 C 4.045192 2.869713 4.882103 1.407229 2.499293 14 C 2.847112 2.994432 5.875227 2.438842 3.849284 15 C 3.697785 3.804145 5.594930 2.960279 5.057061 16 C 1.734572 4.218161 7.165846 2.938745 4.277908 17 C 1.718390 6.332760 9.531525 4.986590 5.953544 18 C 2.540040 6.338232 8.789418 4.083361 5.355024 19 C 8.187417 11.551484 12.267109 7.976857 9.148341 20 C 3.984813 7.620143 9.490182 4.756664 6.053969 21 C 4.699688 8.700247 10.839810 6.072722 7.038513 22 C 6.072295 9.922799 11.637626 6.957118 7.940362 23 C 6.758201 10.190963 11.223568 6.760833 7.982640 24 C 6.291556 9.292048 9.926915 5.609930 7.129625 25 C 4.977351 7.977258 8.988785 4.476143 6.116059 26 C 5.273571 2.370001 3.620760 2.360572 3.012955 27 C 6.427566 3.618461 2.346089 2.654421 3.657288 28 C 7.590275 4.070327 1.346324 4.037258 4.668829 29 C 7.835904 3.614004 2.350049 4.948423 5.139561 30 C 6.923957 2.343795 3.605861 4.797149 4.700818 31 C 5.610595 1.356957 4.059864 3.683406 3.672650 32 H 8.042820 6.912131 6.817744 4.792430 3.126631 33 H 6.810502 3.413907 5.071256 4.312404 2.133337 34 H 4.118828 4.772486 5.744960 0.977286 3.239581 35 H 2.847528 2.278028 6.220720 3.355049 4.117367 36 H 2.453644 7.245974 10.610121 6.049458 6.881839 37 H 4.423397 8.706374 11.363914 6.572795 7.289904 38 H 6.768923 10.780686 12.683307 7.976423 8.785463 39 H 7.115221 9.734296 9.769527 5.797280 7.455016 40 H 4.919300 7.364945 7.984272 3.631990 5.624646 41 H 6.569806 4.507250 2.584573 2.261054 3.778098 42 H 8.867508 4.502982 2.590871 5.991392 6.106904 43 H 7.360179 2.554597 4.506152 5.763594 5.427031 44 H 4.183818 2.295727 6.144329 3.359272 2.073749 45 H 3.538264 3.824601 6.766958 2.722087 2.044119 46 H 4.193684 4.642447 5.468640 2.623013 5.181007 47 H 3.433606 4.388225 6.570003 3.939716 5.961098 48 H 4.592885 3.472094 4.882120 3.366826 5.264959 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445696 6.432521 0.000000 9 N 9.149209 11.237186 7.628240 0.000000 10 C 1.317532 1.358383 5.738988 9.921028 0.000000 11 C 2.200630 1.319493 5.665755 11.311847 2.087747 12 C 2.439853 3.603090 3.364721 10.017444 3.477202 13 C 3.301321 4.419122 2.967158 9.999925 4.296946 14 C 4.615468 5.900642 2.476438 10.045392 5.733920 15 C 5.743520 6.938363 3.180569 10.374775 6.788684 16 C 4.729562 6.442541 1.300663 8.885582 5.999238 17 C 6.068755 8.068030 2.302818 7.749411 7.380897 18 C 5.264125 7.382435 1.381664 6.857073 6.567289 19 C 8.224846 10.370540 6.488147 1.157403 9.081972 20 C 5.637591 7.871212 2.467400 5.383584 6.858856 21 C 6.541166 8.786074 3.729550 4.825828 7.717052 22 C 7.255272 9.500322 4.874465 3.505105 8.323542 23 C 7.174292 9.384483 5.086548 2.591374 8.151595 24 C 6.358298 8.531197 4.254267 3.505662 7.339906 25 C 5.537477 7.735868 2.876120 4.827045 6.652649 26 C 4.023098 4.375562 4.426800 11.337440 4.657935 27 C 4.395579 4.489890 5.188313 11.514796 4.783590 28 C 5.476277 5.062857 6.534248 12.830136 5.627368 29 C 6.166312 5.513954 7.205058 13.913453 6.297293 30 C 5.907579 5.417264 6.681979 13.776711 6.202067 31 C 4.903131 4.865969 5.356574 12.553423 5.430076 32 H 2.098292 2.150992 6.361429 9.624982 1.081060 33 H 3.229555 2.145928 6.159718 12.257652 3.146792 34 H 3.250085 5.039157 1.920013 8.151027 4.392817 35 H 5.092198 6.131712 3.316639 10.936961 6.147876 36 H 6.943641 8.962575 3.345271 7.701456 8.240252 37 H 6.911837 9.107053 4.065519 5.629613 8.110797 38 H 8.082861 10.306022 5.830625 3.487281 9.118211 39 H 6.613807 8.678158 4.894422 3.488337 7.476584 40 H 5.131898 7.228295 2.532315 5.640006 6.225907 41 H 4.191104 4.563624 4.939684 10.716592 4.592880 42 H 7.111670 6.237850 8.277680 14.915724 7.120271 43 H 6.701018 6.082432 7.437745 14.683325 6.967141 44 H 3.266044 3.955231 4.073778 10.944597 4.121086 45 H 2.527237 4.182726 2.756275 9.189119 3.751250 46 H 5.641281 6.969482 3.005522 9.657275 6.671790 47 H 6.641867 7.926154 3.474316 10.554178 7.748311 48 H 6.090541 6.952408 4.187087 11.338853 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799089 2.544433 1.563224 0.000000 15 C 5.897790 3.918828 2.562551 1.535152 0.000000 16 C 5.462638 2.976851 2.526395 1.506938 2.481673 17 C 7.239202 4.809178 4.825269 3.916772 4.665022 18 C 6.686440 4.391026 4.275006 3.672854 4.350968 19 C 10.358440 8.947735 8.922408 8.919763 9.277922 20 C 7.391708 5.362245 5.284888 4.937156 5.489362 21 C 8.368512 6.395473 6.521949 6.142971 6.775331 22 C 9.240932 7.469357 7.586077 7.340189 7.892887 23 C 9.242310 7.658048 7.620138 7.538601 7.942897 24 C 8.367683 6.821696 6.596190 6.599912 6.886154 25 C 7.399999 5.630736 5.345091 5.240326 5.575294 26 C 3.313145 2.515600 1.525463 2.537328 2.998002 27 C 3.738808 3.583948 2.536362 3.621036 3.662660 28 C 4.396402 4.719054 3.806065 4.763657 4.651917 29 C 4.696313 5.076547 4.348405 5.118542 5.091876 30 C 4.359076 4.386282 3.844260 4.417086 4.634225 31 C 3.668985 3.103773 2.557282 3.122680 3.614943 32 H 3.131453 4.464015 5.221946 6.637926 7.639030 33 H 1.080374 2.860630 3.598015 4.874942 5.922461 34 H 4.401809 2.664009 1.930565 2.481926 3.077108 35 H 4.909963 2.738150 2.163835 1.091724 2.153313 36 H 8.162103 5.770318 5.884803 4.952559 5.661541 37 H 8.609029 6.547690 6.810616 6.305285 7.047593 38 H 10.072769 8.327314 8.545089 8.269015 8.869970 39 H 8.617681 7.278228 6.938144 7.076294 7.229243 40 H 6.859835 5.149697 4.633947 4.619281 4.804834 41 H 4.034667 3.830462 2.733424 3.865114 3.816597 42 H 5.526346 6.123500 5.431213 6.168417 6.054687 43 H 4.999586 5.062624 4.689743 5.088638 5.344992 44 H 2.720302 1.089660 2.184906 2.813101 4.225155 45 H 3.297643 1.089280 2.176737 2.737710 4.183424 46 H 6.079707 4.222620 2.784057 2.169344 1.091279 47 H 6.848221 4.710756 3.511996 2.171224 1.091846 48 H 5.883999 4.244485 2.834336 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500934 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452127 2.418944 25 C 4.161032 3.753898 2.487157 3.717376 1.398333 26 C 3.869692 6.254449 5.761922 10.288483 6.767381 27 C 4.877305 7.243277 6.561746 10.530418 7.377863 28 C 6.126844 8.530638 7.910411 11.866053 8.755182 29 C 6.576015 8.989332 8.553950 12.910129 9.549259 30 C 5.870145 8.219075 7.962909 12.722898 9.093106 31 C 4.531451 6.861630 6.611900 11.479271 7.764566 32 H 6.785614 7.984452 7.082601 8.880204 7.163624 33 H 5.739860 7.647333 7.230528 11.274097 8.085491 34 H 2.440659 4.189980 3.175380 7.094633 3.780773 35 H 2.120351 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673274 3.401499 40 H 3.784553 4.022158 2.686846 4.590155 2.148075 41 H 4.899756 7.145567 6.290587 9.775124 6.920364 42 H 7.639173 10.054602 9.629478 13.928091 10.619058 43 H 6.510919 8.775420 8.659517 13.611470 9.864681 44 H 3.387586 5.160670 5.010447 9.858866 6.122939 45 H 2.569569 3.956111 3.547209 8.105896 4.479189 46 H 2.769332 4.791481 4.198198 8.597373 5.102179 47 H 2.685135 4.464756 4.392189 9.447943 5.588128 48 H 3.436933 5.698758 5.407206 10.257763 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070870 9.025886 7.925274 6.718621 27 C 8.702407 9.609334 9.366056 8.152003 7.069653 28 C 10.082510 10.990749 10.724970 9.489966 8.430671 29 C 10.839098 11.846291 11.706750 10.527127 9.387303 30 C 10.316622 11.422720 11.445228 10.360545 9.133040 31 C 8.963102 10.091973 10.173958 9.140530 7.882383 32 H 7.931815 8.370337 8.093437 7.335452 6.839712 33 H 9.088253 10.046387 10.106957 9.216671 8.168177 34 H 5.105168 5.995853 5.839340 4.726832 3.539158 35 H 6.797051 8.065458 8.393853 7.543034 6.170828 36 H 2.929235 4.246297 5.260325 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263821 9.056503 8.681614 7.414653 6.433201 42 H 11.915813 12.912267 12.744343 11.544292 10.425920 43 H 11.040895 12.199074 12.305155 11.267148 10.007154 44 H 7.076846 8.229059 8.540004 7.771991 6.543493 45 H 5.409938 6.503124 6.797995 6.086271 4.904938 46 H 6.455295 7.444995 7.325320 6.172284 4.940626 47 H 6.782576 7.941453 8.097238 7.135663 5.821615 48 H 7.837340 8.942416 8.944942 7.838011 6.554870 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626407 5.613589 6.430559 7.190439 7.201402 33 H 3.165422 3.688487 4.093141 4.082756 3.605975 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037379 4.989130 5.046225 4.094193 36 H 7.308993 8.318930 9.601064 10.029745 9.215666 37 H 8.331562 9.142585 10.508453 11.151123 10.504491 38 H 10.046164 10.630378 12.013543 12.839052 12.368996 39 H 8.149241 8.192018 9.477451 10.607184 10.581981 40 H 5.905021 6.139411 7.478374 8.484697 8.322874 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920308 4.975422 4.040131 45 H 3.460999 4.488557 5.708032 6.129171 5.423420 46 H 3.319644 3.649074 4.727868 5.433608 5.217419 47 H 4.007884 4.724289 5.633904 5.957102 5.405100 48 H 2.671973 3.194758 3.927392 4.236594 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466958 0.000000 33 H 3.108920 4.161381 0.000000 34 H 4.434602 5.023413 4.980982 0.000000 35 H 2.827892 7.126654 4.780271 3.483904 0.000000 36 H 7.860892 8.795344 8.574510 5.230625 5.211472 37 H 9.129064 8.392930 9.261722 5.632955 6.806453 38 H 11.022825 9.123028 10.880944 7.018060 8.931555 39 H 9.437772 7.381986 9.493308 5.012857 8.081815 40 H 7.130784 6.479140 7.590530 2.756853 5.632933 41 H 3.363414 5.279351 4.251614 3.182732 4.521267 42 H 3.383811 7.968822 4.847105 6.933351 6.052403 43 H 2.132495 7.987197 4.103328 6.554122 4.562692 44 H 2.799980 5.158773 2.678038 3.644726 2.561343 45 H 4.098934 4.602305 3.784084 2.559281 3.028768 46 H 4.242245 7.414975 6.258884 2.653844 3.060114 47 H 4.428867 8.596080 6.840313 3.882045 2.514175 48 H 3.069540 7.887986 5.750288 3.754826 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221516 8.815271 10.099907 7.352039 5.456997 42 H 11.091014 12.233379 13.910217 11.583342 9.503058 43 H 9.723149 11.144947 13.113479 11.541417 9.239368 44 H 6.056329 7.087407 9.032905 8.286862 6.107807 45 H 4.864576 5.513154 7.318962 6.656142 4.598732 46 H 5.799037 6.885490 8.468969 6.399549 4.061859 47 H 5.351724 6.963003 8.869575 7.555352 5.164377 48 H 6.691922 8.110870 9.929643 8.105661 5.719877 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974528 4.513833 0.000000 45 H 4.571389 7.186931 6.069475 1.770137 0.000000 46 H 3.490849 6.387332 6.050785 4.763303 4.411523 47 H 4.893551 6.870218 5.983302 4.909179 4.829092 48 H 3.557935 5.131661 4.545017 4.417847 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521534133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= -0.000020 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000039 0.000015 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2264 265. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000052 0.000000639 0.000000224 2 9 0.000000344 0.000001083 0.000000698 3 9 -0.000000404 0.000000418 -0.000000040 4 8 -0.000000155 0.000000016 -0.000000087 5 7 0.000000567 -0.000000066 0.000000677 6 7 0.000000730 -0.000000673 -0.000000087 7 7 0.000000979 -0.000000341 0.000000748 8 7 -0.000000166 0.000000059 -0.000000065 9 7 -0.000000494 -0.000002093 -0.000001141 10 6 0.000001030 -0.000000733 0.000000317 11 6 0.000001025 -0.000000387 0.000000227 12 6 0.000000511 0.000000277 0.000000373 13 6 0.000000109 0.000000245 0.000000099 14 6 -0.000000147 0.000000672 0.000000136 15 6 -0.000000621 0.000000792 -0.000000088 16 6 -0.000000224 0.000000458 0.000000115 17 6 -0.000000045 0.000000261 0.000000060 18 6 -0.000000150 -0.000000066 -0.000000193 19 6 -0.000000347 -0.000001801 -0.000000878 20 6 -0.000000215 -0.000000510 -0.000000352 21 6 -0.000000089 -0.000000695 -0.000000355 22 6 -0.000000217 -0.000001065 -0.000000524 23 6 -0.000000349 -0.000001340 -0.000000787 24 6 -0.000000473 -0.000001173 -0.000000776 25 6 -0.000000496 -0.000000709 -0.000000564 26 6 -0.000000035 0.000000574 0.000000212 27 6 -0.000000195 0.000000395 0.000000054 28 6 -0.000000123 0.000000575 0.000000051 29 6 -0.000000036 0.000000940 0.000000378 30 6 0.000000142 0.000001137 0.000000534 31 6 0.000000196 0.000000926 0.000000487 32 1 0.000000985 -0.000001129 0.000000191 33 1 0.000000882 0.000000210 0.000000658 34 1 -0.000000133 -0.000000156 -0.000000123 35 1 0.000000004 0.000000980 0.000000379 36 1 -0.000000055 0.000000261 0.000000061 37 1 0.000000061 -0.000000515 -0.000000166 38 1 -0.000000050 -0.000001243 -0.000000511 39 1 -0.000000641 -0.000001341 -0.000000929 40 1 -0.000000536 -0.000000612 -0.000000573 41 1 -0.000000287 0.000000081 -0.000000152 42 1 -0.000000049 0.000001103 0.000000391 43 1 0.000000286 0.000001425 0.000000730 44 1 0.000000633 0.000000492 0.000000586 45 1 0.000000491 -0.000000014 0.000000342 46 1 -0.000000777 0.000000566 -0.000000280 47 1 -0.000000765 0.000001044 -0.000000058 48 1 -0.000000647 0.000001031 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 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 0.000000203 RMS 0.000000038 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= 9.55D-12 DEPred=-3.06D-11 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00251 0.00304 0.00406 0.00715 Eigenvalues --- 0.00866 0.01012 0.01444 0.01546 0.01645 Eigenvalues --- 0.01820 0.01904 0.02041 0.02121 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02237 0.02241 0.02262 0.02264 0.02269 Eigenvalues --- 0.02288 0.02296 0.02301 0.02347 0.02475 Eigenvalues --- 0.02517 0.02536 0.02854 0.03238 0.04377 Eigenvalues --- 0.04719 0.04946 0.05196 0.05447 0.05533 Eigenvalues --- 0.05613 0.05998 0.06744 0.06790 0.07166 Eigenvalues --- 0.07393 0.08437 0.08554 0.09537 0.12760 Eigenvalues --- 0.15351 0.15732 0.15825 0.15973 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16020 0.16093 0.16235 0.17285 0.17511 Eigenvalues --- 0.18801 0.19415 0.21202 0.22029 0.22230 Eigenvalues --- 0.22638 0.23037 0.23322 0.23450 0.23731 Eigenvalues --- 0.24152 0.24542 0.24827 0.24944 0.24999 Eigenvalues --- 0.25210 0.25241 0.25744 0.25930 0.26767 Eigenvalues --- 0.27609 0.29238 0.29589 0.30239 0.31001 Eigenvalues --- 0.32097 0.33040 0.34079 0.34555 0.34654 Eigenvalues --- 0.34711 0.34869 0.34950 0.35121 0.35487 Eigenvalues --- 0.35535 0.35572 0.35597 0.35612 0.35662 Eigenvalues --- 0.35814 0.35959 0.36031 0.36311 0.36376 Eigenvalues --- 0.38695 0.40543 0.40850 0.42457 0.42774 Eigenvalues --- 0.43322 0.43667 0.46063 0.46126 0.46933 Eigenvalues --- 0.47059 0.47240 0.47283 0.47546 0.47968 Eigenvalues --- 0.48328 0.48662 0.49928 0.51412 0.52276 Eigenvalues --- 0.52715 0.53280 0.54003 0.55945 0.60080 Eigenvalues --- 0.64809 0.66975 1.30669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.35173085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31694647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A41 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 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 -3.11455 D5 1.27100 -0.00000 0.00000 -0.00001 -0.00001 1.27099 D6 -0.83645 0.00000 0.00000 -0.00001 -0.00001 -0.83646 D7 -2.93527 0.00000 0.00000 -0.00001 -0.00001 -2.93528 D8 0.00094 0.00000 0.00000 0.00001 0.00001 0.00095 D9 3.11824 0.00000 0.00000 0.00001 0.00001 3.11824 D10 -0.00149 -0.00000 0.00000 -0.00001 -0.00001 -0.00150 D11 -3.13402 -0.00000 0.00000 -0.00000 -0.00000 -3.13402 D12 -3.11612 -0.00000 0.00000 -0.00001 -0.00001 -3.11613 D13 0.03454 0.00000 0.00000 -0.00000 -0.00000 0.03453 D14 -1.55929 0.00000 0.00000 0.00001 0.00001 -1.55929 D15 2.58154 0.00000 0.00000 0.00001 0.00001 2.58155 D16 0.54191 0.00000 0.00000 0.00001 0.00001 0.54192 D17 1.55261 0.00000 0.00000 0.00001 0.00001 1.55261 D18 -0.58974 -0.00000 0.00000 0.00001 0.00001 -0.58974 D19 -2.62937 -0.00000 0.00000 0.00001 0.00001 -2.62936 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 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00001 0.00001 0.00132 D25 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 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 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92701 -0.00000 0.00000 -0.00000 -0.00000 0.92700 D31 3.04210 -0.00000 0.00000 -0.00000 -0.00000 3.04210 D32 -1.12250 -0.00000 0.00000 -0.00000 -0.00000 -1.12250 D33 3.05277 0.00000 0.00000 -0.00000 -0.00000 3.05277 D34 -1.11532 0.00000 0.00000 -0.00000 -0.00000 -1.11532 D35 1.00327 -0.00000 0.00000 -0.00000 -0.00000 1.00326 D36 -1.14012 -0.00000 0.00000 -0.00000 -0.00000 -1.14012 D37 0.97497 -0.00000 0.00000 -0.00000 -0.00000 0.97497 D38 3.09356 -0.00000 0.00000 -0.00000 -0.00000 3.09355 D39 -1.05511 -0.00000 0.00000 -0.00000 -0.00000 -1.05511 D40 1.07477 0.00000 0.00000 -0.00000 -0.00000 1.07477 D41 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D42 3.11860 0.00000 0.00000 -0.00000 -0.00000 3.11860 D43 -1.03470 0.00000 0.00000 -0.00000 -0.00000 -1.03471 D44 1.03073 0.00000 0.00000 -0.00000 -0.00000 1.03073 D45 1.00840 0.00000 0.00000 -0.00000 -0.00000 1.00840 D46 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D47 -1.07947 0.00000 0.00000 -0.00000 -0.00000 -1.07947 D48 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D49 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 D51 -1.05848 0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10668 -0.00000 0.00000 0.00000 0.00000 -2.10668 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00365 -0.00000 0.00000 -0.00000 -0.00000 1.00365 D55 3.09770 0.00000 0.00000 -0.00000 -0.00000 3.09770 D56 -1.09495 -0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14036 -0.00000 0.00000 -0.00000 -0.00000 -1.14036 D58 0.95370 -0.00000 0.00000 -0.00000 -0.00000 0.95369 D59 3.04423 -0.00000 0.00000 -0.00000 -0.00000 3.04423 D60 3.08027 0.00000 0.00000 -0.00000 -0.00000 3.08027 D61 -1.10886 0.00000 0.00000 -0.00000 -0.00000 -1.10886 D62 0.98167 -0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38672 0.00000 0.00000 0.00002 0.00002 2.38674 D64 -0.78623 0.00000 0.00000 0.00002 0.00002 -0.78620 D65 -1.74358 0.00000 0.00000 0.00003 0.00003 -1.74355 D66 1.36666 0.00000 0.00000 0.00002 0.00002 1.36668 D67 0.32599 0.00000 0.00000 0.00002 0.00002 0.32602 D68 -2.84695 0.00000 0.00000 0.00002 0.00002 -2.84693 D69 -0.01249 -0.00000 0.00000 0.00000 0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84400 0.00000 0.00000 0.00000 0.00000 2.84400 D74 -0.29928 0.00000 0.00000 0.00000 0.00000 -0.29928 D75 -0.31124 0.00000 0.00000 0.00001 0.00001 -0.31123 D76 2.82867 0.00000 0.00000 0.00001 0.00001 2.82868 D77 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D78 -0.02952 0.00000 0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 -0.00000 0.00000 0.00000 0.00000 -0.01028 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 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 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D92 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D95 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.082908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926404 6.673641 2 9 0 -1.989253 10.819236 2.821701 3 9 0 2.367731 9.376053 -0.054754 4 8 0 1.084463 8.418391 4.470003 5 7 0 1.125851 11.197502 5.089250 6 7 0 2.143287 10.918481 5.935550 7 7 0 2.702154 12.623050 4.566785 8 7 0 -0.492355 7.381525 6.489986 9 7 0 3.769330 4.254727 11.990099 10 6 0 3.060314 11.796590 5.583588 11 6 0 1.480246 12.213049 4.284114 12 6 0 -0.101814 10.427949 5.115923 13 6 0 -0.055080 9.191354 4.179724 14 6 0 -1.351201 8.339275 4.373893 15 6 0 -1.368985 7.117949 3.443981 16 6 0 -1.478362 7.879576 5.803358 17 6 0 -2.193865 7.228643 8.034156 18 6 0 -0.874546 7.012723 7.765490 19 6 0 2.985405 4.722523 11.278614 20 6 0 0.121011 6.429810 8.682265 21 6 0 -0.114489 6.371316 10.060175 22 6 0 0.818199 5.810012 10.914148 23 6 0 2.013893 5.301858 10.397246 24 6 0 2.264433 5.361912 9.023772 25 6 0 1.322493 5.922393 8.177981 26 6 0 0.069844 9.649358 2.730012 27 6 0 1.179009 9.294904 1.966258 28 6 0 1.283474 9.734324 0.658420 29 6 0 0.320688 10.524815 0.057916 30 6 0 -0.791109 10.885672 0.808392 31 6 0 -0.892897 10.445737 2.114712 32 1 0 4.018863 11.847965 6.080816 33 1 0 0.825199 12.618345 3.526580 34 1 0 0.912720 7.973410 5.322989 35 1 0 -2.207698 8.974802 4.140699 36 1 0 -2.744134 7.002840 8.934762 37 1 0 -1.027594 6.782056 10.475285 38 1 0 0.628847 5.770773 11.980394 39 1 0 3.191721 4.967752 8.624618 40 1 0 1.511269 5.963589 7.112536 41 1 0 1.954017 8.677453 2.398981 42 1 0 0.441059 10.847327 -0.969030 43 1 0 -1.579571 11.502635 0.394543 44 1 0 -0.929738 11.081051 4.841411 45 1 0 -0.239989 10.104681 6.146911 46 1 0 -0.486865 6.499191 3.616882 47 1 0 -2.259975 6.514126 3.627452 48 1 0 -1.377282 7.427904 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917692 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647830 4.234228 4.799721 0.000000 5 N 5.482028 3.871530 5.596492 2.847568 0.000000 6 N 5.977098 5.175306 6.189765 3.085350 1.352498 7 N 7.665663 5.320561 5.658043 4.506157 2.188581 8 N 2.551363 5.245462 7.415649 2.764376 4.375195 9 N 9.342028 12.661500 13.163242 9.005357 10.139616 10 C 7.254568 5.837925 6.174914 4.068942 2.084568 11 C 6.630373 4.014822 5.259462 3.819769 1.343568 12 C 4.117903 2.996496 5.825894 2.421320 1.449167 13 C 4.045201 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875226 2.438843 3.849284 15 C 3.697769 3.804141 5.594928 2.960283 5.057062 16 C 1.734572 4.218161 7.165846 2.938746 4.277909 17 C 1.718390 6.332764 9.531526 4.986594 5.953556 18 C 2.540040 6.338230 8.789420 4.083363 5.355019 19 C 8.187417 11.551472 12.267114 7.976854 9.148307 20 C 3.984813 7.620137 9.490184 4.756663 6.053953 21 C 4.699688 8.700243 10.839817 6.072728 7.038509 22 C 6.072294 9.922793 11.637634 6.957122 7.940349 23 C 6.758201 10.190953 11.223572 6.760830 7.982610 24 C 6.291557 9.292035 9.926915 5.609921 7.129582 25 C 4.977352 7.977247 8.988783 4.476133 6.116020 26 C 5.273577 2.370001 3.620760 2.360572 3.012957 27 C 6.427569 3.618460 2.346089 2.654421 3.657292 28 C 7.590277 4.070328 1.346323 4.037258 4.668833 29 C 7.835907 3.614004 2.350049 4.948423 5.139565 30 C 6.923962 2.343796 3.605862 4.797149 4.700821 31 C 5.610603 1.356957 4.059864 3.683406 3.672652 32 H 8.042841 6.912132 6.817756 4.792432 3.126631 33 H 6.810524 3.413912 5.071273 4.312410 2.133337 34 H 4.118835 4.772485 5.744961 0.977286 3.239572 35 H 2.847530 2.278027 6.220721 3.355049 4.117365 36 H 2.453644 7.245980 10.610122 6.049463 6.881855 37 H 4.423395 8.706374 11.363924 6.572806 7.289915 38 H 6.768922 10.780681 12.683318 7.976430 8.785458 39 H 7.115222 9.734280 9.769523 5.797264 7.454960 40 H 4.919302 7.364933 7.984265 3.631969 5.624596 41 H 6.569808 4.507250 2.584573 2.261055 3.778102 42 H 8.867510 4.502982 2.590871 5.991392 6.106908 43 H 7.360185 2.554598 4.506152 5.763594 5.427033 44 H 4.183847 2.295724 6.144327 3.359273 2.073749 45 H 3.538287 3.824596 6.766960 2.722089 2.044120 46 H 4.193670 4.642442 5.468634 2.623016 5.181008 47 H 3.433580 4.388222 6.570002 3.939718 5.961098 48 H 4.592870 3.472087 4.882120 3.366832 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445679 6.432509 0.000000 9 N 9.149164 11.237138 7.628241 0.000000 10 C 1.317533 1.358382 5.738973 9.920977 0.000000 11 C 2.200629 1.319493 5.665744 11.311808 2.087747 12 C 2.439853 3.603090 3.364710 10.017421 3.477203 13 C 3.301319 4.419128 2.967153 9.999918 4.296949 14 C 4.615465 5.900646 2.476439 10.045395 5.733921 15 C 5.743519 6.938371 3.180582 10.374799 6.788688 16 C 4.729562 6.442544 1.300663 8.885582 5.999240 17 C 6.068767 8.068041 2.302818 7.749411 7.380909 18 C 5.264118 7.382429 1.381664 6.857073 6.567283 19 C 8.224804 10.370497 6.488148 1.157403 9.081925 20 C 5.637571 7.871194 2.467400 5.383585 6.858836 21 C 6.541161 8.786067 3.729551 4.825828 7.717046 22 C 7.255257 9.500305 4.874466 3.505105 8.323525 23 C 7.174255 9.384446 5.086548 2.591375 8.151555 24 C 6.358243 8.531146 4.254267 3.505662 7.339848 25 C 5.537427 7.735826 2.876120 4.827045 6.652600 26 C 4.023097 4.375573 4.426797 11.337435 4.657941 27 C 4.395578 4.489907 5.188313 11.514796 4.783598 28 C 5.476277 5.062876 6.534248 12.830137 5.627378 29 C 6.166313 5.513971 7.205056 13.913451 6.297302 30 C 5.907579 5.417276 6.681976 13.776705 6.202074 31 C 4.903131 4.865978 5.356571 12.553415 5.430081 32 H 2.098292 2.150993 6.361414 9.624923 1.081060 33 H 3.229555 2.145928 6.159709 12.257617 3.146792 34 H 3.250072 5.039154 1.920012 8.151023 4.392810 35 H 5.092194 6.131713 3.316638 10.936958 6.147875 36 H 6.943659 8.962590 3.345271 7.701456 8.240268 37 H 6.911851 9.107063 4.065520 5.629612 8.110810 38 H 8.082857 10.306013 5.830626 3.487281 9.118203 39 H 6.613734 8.678092 4.894422 3.488337 7.476507 40 H 5.131832 7.228241 2.532315 5.640006 6.225843 41 H 4.191103 4.563641 4.939684 10.716595 4.592888 42 H 7.111671 6.237868 8.277679 14.915723 7.120281 43 H 6.701019 6.082442 7.437742 14.683318 6.967146 44 H 3.266045 3.955227 4.073770 10.944573 4.121085 45 H 2.527241 4.182725 2.756260 9.189094 3.751252 46 H 5.641280 6.969491 3.005540 9.657308 6.671795 47 H 6.641865 7.926161 3.474329 10.554206 7.748314 48 H 6.090540 6.952419 4.187098 11.338879 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390983 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462641 2.976853 2.526396 1.506938 2.481673 17 C 7.239213 4.809191 4.825275 3.916772 4.665017 18 C 6.686435 4.391024 4.275006 3.672855 4.350975 19 C 10.358403 8.947713 8.922401 8.919766 9.277945 20 C 7.391692 5.362234 5.284885 4.937158 5.489375 21 C 8.368507 6.395471 6.521951 6.142973 6.775341 22 C 9.240917 7.469350 7.586077 7.340191 7.892900 23 C 9.242279 7.658028 7.620132 7.538603 7.942918 24 C 8.367640 6.821667 6.596179 6.599915 6.886179 25 C 7.399962 5.630709 5.345079 5.240329 5.575318 26 C 3.313153 2.515600 1.525463 2.537327 2.998001 27 C 3.738819 3.583948 2.536362 3.621035 3.662659 28 C 4.396414 4.719055 3.806065 4.763656 4.651914 29 C 4.696324 5.076547 4.348405 5.118541 5.091873 30 C 4.359085 4.386281 3.844259 4.417085 4.634221 31 C 3.668992 3.103772 2.557281 3.122679 3.614940 32 H 3.131454 4.464016 5.221948 6.637927 7.639035 33 H 1.080374 2.860629 3.598021 4.874946 5.922468 34 H 4.401805 2.664004 1.930565 2.481930 3.077119 35 H 4.909963 2.738147 2.163834 1.091724 2.153313 36 H 8.162119 5.770334 5.884809 4.952559 5.661533 37 H 8.609038 6.547699 6.810623 6.305286 7.047596 38 H 10.072762 8.327311 8.545091 8.269017 8.869981 39 H 8.617625 7.278191 6.938128 7.076296 7.229273 40 H 6.859788 5.149661 4.633930 4.619284 4.804863 41 H 4.034677 3.830463 2.733424 3.865114 3.816597 42 H 5.526357 6.123500 5.431213 6.168416 6.054683 43 H 4.999593 5.062623 4.689743 5.088637 5.344987 44 H 2.720298 1.089660 2.184906 2.813102 4.225154 45 H 3.297641 1.089280 2.176737 2.737707 4.183423 46 H 6.079712 4.222621 2.784056 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418993 23 C 6.320149 5.196338 4.265710 1.433971 2.792211 24 C 5.542402 4.933605 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869693 6.254452 5.761922 10.288479 6.767379 27 C 4.877305 7.243279 6.561747 10.530418 7.377863 28 C 6.126844 8.530639 7.910412 11.866055 8.755183 29 C 6.576015 8.989334 8.553951 12.910127 9.549258 30 C 5.870146 8.219078 7.962908 12.722893 9.093104 31 C 4.531452 6.861634 6.611899 11.479264 7.764562 32 H 6.785615 7.984463 7.082594 8.880150 7.163601 33 H 5.739864 7.647344 7.230525 11.274064 8.085477 34 H 2.440663 4.189985 3.175382 7.094629 3.780772 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742032 2.723898 4.581613 2.158308 38 H 6.858802 5.066151 4.644141 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673275 3.401499 40 H 3.784554 4.022160 2.686847 4.590155 2.148075 41 H 4.899756 7.145569 6.290589 9.775127 6.920365 42 H 7.639173 10.054604 9.629478 13.928091 10.619058 43 H 6.510920 8.775423 8.659516 13.611463 9.864677 44 H 3.387591 5.160686 5.010447 9.858845 6.122931 45 H 2.569569 3.956124 3.547205 8.105872 4.479176 46 H 2.769333 4.791478 4.198209 8.597404 5.102199 47 H 2.685133 4.464745 4.392194 9.447970 5.588143 48 H 3.436933 5.698753 5.407212 10.257787 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031863 9.070871 9.025883 7.925265 6.718613 27 C 8.702413 9.609339 9.366056 8.151999 7.069648 28 C 10.082516 10.990754 10.724971 9.489963 8.430667 29 C 10.839101 11.846294 11.706749 10.527122 9.387298 30 C 10.316623 11.422719 11.445223 10.360537 9.133033 31 C 8.963102 10.091971 10.173951 9.140521 7.882374 32 H 7.931808 8.370318 8.093391 7.335387 6.839657 33 H 9.088247 10.046373 10.106930 9.216634 8.168146 34 H 5.105173 5.995856 5.839337 4.726822 3.539147 35 H 6.797048 8.065455 8.393851 7.543033 6.170826 36 H 2.929233 4.246295 5.260325 5.271272 4.275224 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263829 9.056510 8.681617 7.414650 6.433196 42 H 11.915816 12.912270 12.744343 11.544288 10.425916 43 H 11.040894 12.199072 12.305149 11.267140 10.007147 44 H 7.076845 8.229051 8.539985 7.771965 6.543470 45 H 5.409935 6.503114 6.797973 6.086240 4.904909 46 H 6.455311 7.445016 7.325350 6.172319 4.940658 47 H 6.782583 7.941466 8.097263 7.135695 5.821644 48 H 7.837350 8.942430 8.944963 7.838037 6.554893 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626412 5.613597 6.430569 7.190449 7.201409 33 H 3.165433 3.688501 4.093157 4.082772 3.605988 34 H 3.200433 3.617305 4.999649 5.880575 5.636123 35 H 2.762654 4.037380 4.989130 5.046225 4.094193 36 H 7.308997 8.318933 9.601066 10.029747 9.215670 37 H 8.331569 9.142595 10.508462 11.151129 10.504494 38 H 10.046167 10.630386 12.013550 12.839056 12.368997 39 H 8.149229 8.192009 9.477444 10.607175 10.581971 40 H 5.905008 6.139400 7.478366 8.484688 8.322865 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987937 4.920305 4.975419 4.040128 45 H 3.460999 4.488558 5.708033 6.129171 5.423418 46 H 3.319640 3.649069 4.727862 5.433601 5.217412 47 H 4.007884 4.724289 5.633903 5.957100 5.405098 48 H 2.671973 3.194759 3.927392 4.236591 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466963 0.000000 33 H 3.108931 4.161381 0.000000 34 H 4.434602 5.023405 4.980981 0.000000 35 H 2.827892 7.126652 4.780273 3.483906 0.000000 36 H 7.860897 8.795360 8.574524 5.230630 5.211472 37 H 9.129068 8.392944 9.261728 5.632965 6.806450 38 H 11.022825 9.123020 10.880936 7.018065 8.931552 39 H 9.437759 7.381899 9.493261 5.012842 8.081813 40 H 7.130772 6.479070 7.590491 2.756832 5.632933 41 H 3.363414 5.279360 4.251627 3.182734 4.521267 42 H 3.383811 7.968832 4.847121 6.933352 6.052404 43 H 2.132495 7.987203 4.103338 6.554123 4.562693 44 H 2.799977 5.158772 2.678033 3.644723 2.561340 45 H 4.098931 4.602307 3.784081 2.559278 3.028761 46 H 4.242239 7.414981 6.258890 2.653858 3.060114 47 H 4.428865 8.596083 6.840319 3.882055 2.514176 48 H 3.069535 7.887993 5.750296 3.754839 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708595 2.455981 0.000000 39 H 6.282686 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815283 10.099918 7.352030 5.456985 42 H 11.091016 12.233385 13.910221 11.583335 9.503050 43 H 9.723152 11.144949 13.113478 11.541406 9.239359 44 H 6.056349 7.087416 9.032902 8.286828 6.107778 45 H 4.864593 5.513164 7.318959 6.656103 4.598693 46 H 5.799032 6.885499 8.468988 6.399588 4.061898 47 H 5.351709 6.963000 8.869584 7.555391 5.164416 48 H 6.691914 8.110873 9.929655 8.105692 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478704 5.974524 4.513829 0.000000 45 H 4.571391 7.186930 6.069472 1.770137 0.000000 46 H 3.490846 6.387325 6.050778 4.763302 4.411525 47 H 4.893552 6.870216 5.983299 4.909179 4.829089 48 H 3.557939 5.131658 4.545010 4.417844 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724518 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521742574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000018 -0.000011 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2592. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2852 2398. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000192 0.000000746 0.000000246 2 9 0.000000319 0.000001114 0.000000602 3 9 -0.000000345 0.000000423 -0.000000087 4 8 -0.000000190 -0.000000064 -0.000000106 5 7 0.000000885 -0.000000228 -0.000000089 6 7 0.000000758 -0.000000393 0.000000815 7 7 0.000000972 -0.000000772 0.000000047 8 7 -0.000000191 -0.000000045 -0.000000211 9 7 -0.000000523 -0.000002105 -0.000001175 10 6 0.000000746 -0.000000925 0.000000282 11 6 0.000000914 0.000000448 0.000000848 12 6 0.000000324 -0.000000166 0.000000343 13 6 0.000000096 0.000000485 0.000000138 14 6 -0.000000201 0.000000435 0.000000279 15 6 -0.000000561 0.000000918 -0.000000035 16 6 -0.000000333 0.000000609 -0.000000092 17 6 -0.000000183 0.000000337 0.000000037 18 6 -0.000000199 -0.000000127 0.000000011 19 6 -0.000000385 -0.000001764 -0.000000923 20 6 -0.000000197 -0.000000514 -0.000000295 21 6 -0.000000077 -0.000000676 -0.000000323 22 6 -0.000000045 -0.000001112 -0.000000583 23 6 -0.000000463 -0.000001299 -0.000000735 24 6 -0.000000542 -0.000001182 -0.000000745 25 6 -0.000000330 -0.000000816 -0.000000554 26 6 -0.000000006 0.000000535 0.000000276 27 6 -0.000000143 0.000000397 0.000000025 28 6 -0.000000189 0.000000547 0.000000206 29 6 -0.000000063 0.000000997 0.000000317 30 6 0.000000163 0.000001115 0.000000528 31 6 0.000000235 0.000000904 0.000000512 32 1 0.000000989 -0.000001117 0.000000169 33 1 0.000000965 0.000000148 0.000000702 34 1 -0.000000186 -0.000000086 -0.000000217 35 1 -0.000000017 0.000000945 0.000000349 36 1 -0.000000016 0.000000250 0.000000077 37 1 0.000000065 -0.000000461 -0.000000148 38 1 -0.000000043 -0.000001199 -0.000000525 39 1 -0.000000662 -0.000001397 -0.000000945 40 1 -0.000000552 -0.000000643 -0.000000601 41 1 -0.000000279 0.000000114 -0.000000152 42 1 -0.000000064 0.000001103 0.000000406 43 1 0.000000263 0.000001412 0.000000716 44 1 0.000000693 0.000000482 0.000000615 45 1 0.000000580 0.000000077 0.000000361 46 1 -0.000000779 0.000000543 -0.000000285 47 1 -0.000000759 0.000001019 -0.000000081 48 1 -0.000000636 0.000000990 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 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 0.000000423 RMS 0.000000092 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= -1.82D-12 DEPred=-9.08D-12 R= 2.00D-01 Trust test= 2.00D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00296 0.00368 0.00412 0.00697 Eigenvalues --- 0.00868 0.01020 0.01422 0.01568 0.01641 Eigenvalues --- 0.01820 0.01907 0.02059 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02231 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02269 Eigenvalues --- 0.02289 0.02297 0.02305 0.02347 0.02498 Eigenvalues --- 0.02516 0.02536 0.02885 0.03237 0.04386 Eigenvalues --- 0.04712 0.04945 0.05185 0.05443 0.05531 Eigenvalues --- 0.05615 0.06009 0.06654 0.06743 0.07098 Eigenvalues --- 0.07285 0.08409 0.08557 0.09547 0.12761 Eigenvalues --- 0.15240 0.15682 0.15818 0.15973 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16019 0.16091 0.16230 0.17289 0.17415 Eigenvalues --- 0.18803 0.19400 0.21229 0.22024 0.22165 Eigenvalues --- 0.22744 0.23055 0.23264 0.23405 0.23703 Eigenvalues --- 0.24146 0.24560 0.24828 0.24912 0.25000 Eigenvalues --- 0.25124 0.25235 0.25731 0.25927 0.26665 Eigenvalues --- 0.27526 0.29211 0.29581 0.30209 0.30932 Eigenvalues --- 0.32077 0.33039 0.34108 0.34543 0.34648 Eigenvalues --- 0.34708 0.34837 0.34946 0.35124 0.35486 Eigenvalues --- 0.35534 0.35571 0.35595 0.35612 0.35662 Eigenvalues --- 0.35813 0.35955 0.36029 0.36320 0.36377 Eigenvalues --- 0.38611 0.40526 0.40832 0.42476 0.42760 Eigenvalues --- 0.43264 0.43612 0.45985 0.46113 0.46938 Eigenvalues --- 0.47038 0.47238 0.47279 0.47545 0.47853 Eigenvalues --- 0.48307 0.48649 0.49825 0.51403 0.52293 Eigenvalues --- 0.52706 0.53273 0.54009 0.55920 0.60036 Eigenvalues --- 0.64696 0.66977 1.30634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.02972711D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32684684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27099 -0.00000 0.00000 0.00002 0.00002 1.27101 D6 -0.83646 0.00000 0.00000 0.00002 0.00002 -0.83644 D7 -2.93528 -0.00000 0.00000 0.00002 0.00002 -2.93526 D8 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 -0.00000 0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 0.00000 0.00000 0.00001 0.00001 -0.00149 D11 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0.00000 0.00000 0.00060 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 0.000275 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.726661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926470 6.673666 2 9 0 -1.989270 10.819205 2.821677 3 9 0 2.367761 9.376073 -0.054733 4 8 0 1.084471 8.418419 4.470020 5 7 0 1.125822 11.197530 5.089248 6 7 0 2.143242 10.918540 5.935575 7 7 0 2.702123 12.623077 4.566776 8 7 0 -0.492352 7.381515 6.489984 9 7 0 3.769312 4.254638 11.990067 10 6 0 3.060270 11.796647 5.583608 11 6 0 1.480222 12.213062 4.284095 12 6 0 -0.101836 10.427965 5.115917 13 6 0 -0.055080 9.191364 4.179727 14 6 0 -1.351191 8.339268 4.373894 15 6 0 -1.368948 7.117931 3.443995 16 6 0 -1.478355 7.879586 5.803363 17 6 0 -2.193845 7.228705 8.034180 18 6 0 -0.874536 7.012741 7.765498 19 6 0 2.985392 4.722453 11.278589 20 6 0 0.121016 6.429808 8.682265 21 6 0 -0.114455 6.371360 10.060182 22 6 0 0.818227 5.810034 10.914148 23 6 0 2.013886 5.301812 10.397230 24 6 0 2.264397 5.361820 9.023749 25 6 0 1.322463 5.922323 8.177966 26 6 0 0.069847 9.649359 2.730013 27 6 0 1.179024 9.294918 1.966270 28 6 0 1.283492 9.734330 0.658429 29 6 0 0.320698 10.524802 0.057912 30 6 0 -0.791110 10.885646 0.808377 31 6 0 -0.892902 10.445718 2.114699 32 1 0 4.018808 11.848042 6.080853 33 1 0 0.825187 12.618333 3.526538 34 1 0 0.912723 7.973427 5.322999 35 1 0 -2.207695 8.974780 4.140684 36 1 0 -2.744107 7.002928 8.934796 37 1 0 -1.027531 6.782153 10.475303 38 1 0 0.628899 5.770831 11.980399 39 1 0 3.191657 4.967606 8.624583 40 1 0 1.511215 5.963485 7.112515 41 1 0 1.954038 8.677483 2.399004 42 1 0 0.441072 10.847309 -0.969035 43 1 0 -1.579580 11.502593 0.394518 44 1 0 -0.929766 11.081056 4.841396 45 1 0 -0.240013 10.104702 6.146907 46 1 0 -0.486822 6.499188 3.616911 47 1 0 -2.259931 6.514098 3.627463 48 1 0 -1.377239 7.427875 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917666 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647818 4.234228 4.799721 0.000000 5 N 5.481975 3.871538 5.596487 2.847563 0.000000 6 N 5.977038 5.175315 6.189783 3.085361 1.352498 7 N 7.665609 5.320573 5.658019 4.506141 2.188581 8 N 2.551363 5.245470 7.415648 2.764380 4.375217 9 N 9.342027 12.661523 13.163231 9.005362 10.139679 10 C 7.254509 5.837937 6.174920 4.068941 2.084567 11 C 6.630324 4.014833 5.259435 3.819752 1.343569 12 C 4.117853 2.996500 5.825891 2.421318 1.449167 13 C 4.045181 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994429 5.875228 2.438843 3.849284 15 C 3.697803 3.804143 5.594934 2.960280 5.057060 16 C 1.734571 4.218156 7.165848 2.938745 4.277903 17 C 1.718390 6.332750 9.531524 4.986583 5.953519 18 C 2.540040 6.338230 8.789416 4.083358 5.355017 19 C 8.187416 11.551493 12.267104 7.976859 9.148364 20 C 3.984812 7.620145 9.490178 4.756662 6.053973 21 C 4.699689 8.700242 10.839797 6.072708 7.038494 22 C 6.072295 9.922798 11.637613 6.957107 7.940352 23 C 6.758200 10.190971 11.223563 6.760834 7.982658 24 C 6.291555 9.292062 9.926920 5.609944 7.129668 25 C 4.977349 7.977271 8.988791 4.476159 6.116098 26 C 5.273564 2.370001 3.620760 2.360572 3.012957 27 C 6.427563 3.618461 2.346089 2.654422 3.657288 28 C 7.590274 4.070328 1.346323 4.037259 4.668830 29 C 7.835900 3.614004 2.350049 4.948423 5.139565 30 C 6.923950 2.343795 3.605861 4.797149 4.700825 31 C 5.610586 1.356957 4.059864 3.683406 3.672657 32 H 8.042780 6.912145 6.817772 4.792435 3.126631 33 H 6.810482 3.413921 5.071221 4.312384 2.133336 34 H 4.118821 4.772486 5.744959 0.977286 3.239582 35 H 2.847527 2.278024 6.220720 3.355049 4.117369 36 H 2.453645 7.245963 10.610120 6.049451 6.881808 37 H 4.423399 8.706360 11.363894 6.572773 7.289861 38 H 6.768924 10.780681 12.683289 7.976407 8.785440 39 H 7.115219 9.734317 9.769540 5.797304 7.455080 40 H 4.919296 7.364964 7.984289 3.632023 5.624710 41 H 6.569805 4.507250 2.584573 2.261055 3.778095 42 H 8.867504 4.502982 2.590871 5.991393 6.106909 43 H 7.360171 2.554598 4.506152 5.763594 5.427039 44 H 4.183793 2.295731 6.144326 3.359272 2.073750 45 H 3.538229 3.824600 6.766958 2.722086 2.044118 46 H 4.193703 4.642445 5.468645 2.623014 5.181005 47 H 3.433636 4.388222 6.570008 3.939717 5.961097 48 H 4.592901 3.472091 4.882124 3.366827 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445703 6.432525 0.000000 9 N 9.149238 11.237211 7.628240 0.000000 10 C 1.317532 1.358383 5.738992 9.921056 0.000000 11 C 2.200630 1.319493 5.665761 11.311872 2.087747 12 C 2.439852 3.603090 3.364732 10.017469 3.477202 13 C 3.301328 4.419121 2.967162 9.999932 4.296951 14 C 4.615469 5.900642 2.476436 10.045389 5.733922 15 C 5.743525 6.938363 3.180558 10.374753 6.788688 16 C 4.729555 6.442534 1.300664 8.885581 5.999231 17 C 6.068719 8.068001 2.302818 7.749410 7.380861 18 C 5.264111 7.382424 1.381663 6.857072 6.567274 19 C 8.224871 10.370561 6.488147 1.157403 9.081995 20 C 5.637590 7.871210 2.467400 5.383584 6.858852 21 C 6.541133 8.786045 3.729548 4.825828 7.717016 22 C 7.255252 9.500302 4.874463 3.505105 8.323517 23 C 7.174310 9.384497 5.086547 2.591375 8.151610 24 C 6.358351 8.531240 4.254268 3.505662 7.339958 25 C 5.537524 7.735906 2.876121 4.827044 6.652694 26 C 4.023111 4.375566 4.426801 11.337445 4.657949 27 C 4.395595 4.489889 5.188314 11.514796 4.783604 28 C 5.476294 5.062859 6.534248 12.830134 5.627387 29 C 6.166330 5.513964 7.205057 13.913454 6.297314 30 C 5.907594 5.417278 6.681979 13.776716 6.202087 31 C 4.903144 4.865981 5.356576 12.553429 5.430092 32 H 2.098292 2.150992 6.361433 9.625011 1.081060 33 H 3.229555 2.145928 6.159723 12.257674 3.146792 34 H 3.250095 5.039153 1.920013 8.151030 4.392822 35 H 5.092199 6.131716 3.316641 10.936963 6.147879 36 H 6.943596 8.962539 3.345271 7.701455 8.240206 37 H 6.911774 9.106997 4.065515 5.629613 8.110730 38 H 8.082824 10.305986 5.830623 3.487281 9.118166 39 H 6.613891 8.678230 4.894424 3.488336 7.476670 40 H 5.131980 7.228361 2.532318 5.640006 6.225986 41 H 4.191119 4.563615 4.939684 10.716588 4.592890 42 H 7.111688 6.237861 8.277679 14.915724 7.120293 43 H 6.701033 6.082450 7.437746 14.683333 6.967161 44 H 3.266041 3.955233 4.073792 10.944624 4.121084 45 H 2.527231 4.182725 2.756288 9.189148 3.751246 46 H 5.641287 6.969478 3.005508 9.657247 6.671793 47 H 6.641870 7.926154 3.474302 10.554149 7.748314 48 H 6.090549 6.952411 4.187077 11.338831 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390975 1.551715 0.000000 14 C 4.799088 2.544433 1.563225 0.000000 15 C 5.897787 3.918829 2.562552 1.535152 0.000000 16 C 5.462634 2.976847 2.526394 1.506937 2.481674 17 C 7.239180 4.809160 4.825262 3.916773 4.665032 18 C 6.686433 4.391024 4.275004 3.672853 4.350965 19 C 10.358461 8.947757 8.922414 8.919760 9.277902 20 C 7.391710 5.362253 5.284889 4.937155 5.489352 21 C 8.368492 6.395464 6.521940 6.142968 6.775327 22 C 9.240921 7.469356 7.586072 7.340185 7.892877 23 C 9.242326 7.658067 7.620143 7.538598 7.942879 24 C 8.367722 6.821732 6.596206 6.599911 6.886129 25 C 7.400035 5.630770 5.345107 5.240325 5.575271 26 C 3.313142 2.515600 1.525463 2.537328 2.998003 27 C 3.738796 3.583947 2.536361 3.621037 3.662663 28 C 4.396393 4.719054 3.806065 4.763658 4.651920 29 C 4.696311 5.076547 4.348405 5.118542 5.091878 30 C 4.359082 4.386282 3.844260 4.417085 4.634226 31 C 3.668991 3.103773 2.557282 3.122679 3.614943 32 H 3.131453 4.464015 5.221953 6.637929 7.639037 33 H 1.080374 2.860631 3.598005 4.874939 5.922453 34 H 4.401804 2.664013 1.930566 2.481924 3.077101 35 H 4.909967 2.738151 2.163835 1.091724 2.153313 36 H 8.162076 5.770296 5.884794 4.952560 5.661554 37 H 8.608987 6.547661 6.810597 6.305280 7.047595 38 H 10.072745 8.327303 8.545078 8.269011 8.869964 39 H 8.617742 7.278279 6.938168 7.076293 7.229212 40 H 6.859893 5.149749 4.633976 4.619281 4.804802 41 H 4.034649 3.830460 2.733424 3.865116 3.816601 42 H 5.526345 6.123499 5.431213 6.168417 6.054689 43 H 4.999597 5.062625 4.689743 5.088637 5.344992 44 H 2.720307 1.089660 2.184907 2.813105 4.225159 45 H 3.297644 1.089280 2.176736 2.737709 4.183422 46 H 6.079700 4.222620 2.784057 2.169344 1.091279 47 H 6.848219 4.710757 3.511996 2.171224 1.091846 48 H 5.883997 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027142 2.500934 3.716512 1.399113 22 C 5.973061 4.402207 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452127 2.418944 25 C 4.161033 3.753896 2.487156 3.717376 1.398333 26 C 3.869691 6.254443 5.761920 10.288487 6.767380 27 C 4.877306 7.243274 6.561744 10.530418 7.377861 28 C 6.126845 8.530635 7.910409 11.866052 8.755180 29 C 6.576014 8.989329 8.553948 12.910129 9.549257 30 C 5.870143 8.219070 7.962906 12.722903 9.093106 31 C 4.531449 6.861624 6.611898 11.479277 7.764566 32 H 6.785606 7.984411 7.082583 8.880227 7.163616 33 H 5.739857 7.647318 7.230525 11.274116 8.085495 34 H 2.440658 4.189974 3.175376 7.094635 3.780771 35 H 2.120351 4.267116 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742039 2.723898 4.581614 2.158308 38 H 6.858800 5.066155 4.644142 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784554 4.022154 2.686845 4.590156 2.148075 41 H 4.899757 7.145565 6.290585 9.775121 6.920360 42 H 7.639172 10.054599 9.629475 13.928091 10.619056 43 H 6.510917 8.775414 8.659515 13.611476 9.864681 44 H 3.387586 5.160656 5.010449 9.858891 6.122951 45 H 2.569563 3.956086 3.547207 8.105924 4.479200 46 H 2.769334 4.791492 4.198194 8.597347 5.102166 47 H 2.685137 4.464772 4.392186 9.447917 5.588116 48 H 3.436934 5.698766 5.407202 10.257743 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031851 9.070863 9.025889 7.925286 6.718633 27 C 8.702396 9.609324 9.366055 8.152012 7.069663 28 C 10.082499 10.990739 10.724968 9.489974 8.430679 29 C 10.839088 11.846283 11.706750 10.527135 9.387311 30 C 10.316614 11.422714 11.445231 10.360555 9.133050 31 C 8.963095 10.091968 10.173962 9.140543 7.882394 32 H 7.931770 8.370305 8.093451 7.335508 6.839759 33 H 9.088240 10.046381 10.106972 9.216704 8.168207 34 H 5.105156 5.995844 5.839341 4.726845 3.539174 35 H 6.797051 8.065459 8.393855 7.543037 6.170830 36 H 2.929239 4.246299 5.260324 5.271268 4.275219 37 H 1.083874 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263808 9.056490 8.681610 7.414660 6.433210 42 H 11.915803 12.912259 12.744342 11.544299 10.425927 43 H 11.040888 12.199071 12.305159 11.267160 10.007164 44 H 7.076842 8.229062 8.540025 7.772027 6.543528 45 H 5.409929 6.503125 6.798019 6.086314 4.904979 46 H 6.455288 7.444982 7.325297 6.172253 4.940598 47 H 6.782574 7.941444 8.097215 7.135628 5.821582 48 H 7.837335 8.942406 8.944924 7.837988 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626424 5.613610 6.430585 7.190466 7.201425 33 H 3.165406 3.688457 4.093111 4.082737 3.605969 34 H 3.200432 3.617304 4.999647 5.880573 5.636122 35 H 2.762652 4.037379 4.989129 5.046223 4.094190 36 H 7.308986 8.318927 9.601061 10.029741 9.215660 37 H 8.331544 9.142566 10.508434 11.151106 10.504475 38 H 10.046152 10.630363 12.013527 12.839039 12.368987 39 H 8.149261 8.192036 9.477466 10.607199 10.581999 40 H 5.905043 6.139433 7.478393 8.484713 8.322892 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987936 4.920305 4.975420 4.040130 45 H 3.460999 4.488556 5.708032 6.129171 5.423419 46 H 3.319645 3.649077 4.727872 5.433611 5.217420 47 H 4.007885 4.724292 5.633908 5.957104 5.405101 48 H 2.671975 3.194761 3.927396 4.236597 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466976 0.000000 33 H 3.108918 4.161381 0.000000 34 H 4.434601 5.023420 4.980972 0.000000 35 H 2.827889 7.126657 4.780275 3.483903 0.000000 36 H 7.860884 8.795292 8.574491 5.230617 5.211473 37 H 9.129048 8.392852 9.261689 5.632935 6.806452 38 H 11.022816 9.122973 10.880928 7.018046 8.931555 39 H 9.437792 7.382082 9.493359 5.012879 8.081818 40 H 7.130803 6.479226 7.590577 2.756888 5.632936 41 H 3.363414 5.279369 4.251580 3.182731 4.521267 42 H 3.383811 7.968851 4.847086 6.933350 6.052401 43 H 2.132495 7.987221 4.103331 6.554122 4.562690 44 H 2.799980 5.158771 2.678047 3.644731 2.561347 45 H 4.098933 4.602299 3.784088 2.559288 3.028766 46 H 4.242245 7.414982 6.258871 2.653836 3.060114 47 H 4.428867 8.596084 6.840309 3.882038 2.514176 48 H 3.069540 7.887998 5.750279 3.754820 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708602 2.455982 0.000000 39 H 6.282680 4.951696 4.298186 0.000000 40 H 4.744357 4.292294 4.950949 2.470224 0.000000 41 H 8.221514 8.815250 10.099889 7.352056 5.457020 42 H 11.091010 12.233362 13.910203 11.583356 9.503073 43 H 9.723141 11.144933 13.113471 11.541435 9.239384 44 H 6.056309 7.087385 9.032900 8.286911 6.107856 45 H 4.864547 5.513123 7.318953 6.656199 4.598791 46 H 5.799052 6.885490 8.468959 6.399510 4.061820 47 H 5.351744 6.963014 8.869573 7.555306 5.164330 48 H 6.691934 8.110871 9.929637 8.105632 5.719850 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478702 5.974525 4.513832 0.000000 45 H 4.571388 7.186930 6.069474 1.770137 0.000000 46 H 3.490854 6.387335 6.050785 4.763305 4.411522 47 H 4.893555 6.870221 5.983302 4.909183 4.829089 48 H 3.557939 5.131664 4.545017 4.417850 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521403364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000026 0.000024 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3125 1509. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000246 0.000000706 0.000000329 2 9 0.000000470 0.000001110 0.000000632 3 9 -0.000000182 0.000000339 -0.000000185 4 8 0.000000036 -0.000000137 -0.000000095 5 7 0.000000469 0.000000142 0.000000633 6 7 0.000000781 -0.000000605 0.000000131 7 7 0.000001079 -0.000000048 0.000000997 8 7 -0.000000369 0.000000283 -0.000000255 9 7 -0.000000462 -0.000002088 -0.000001116 10 6 0.000001060 -0.000000979 -0.000000073 11 6 0.000000908 -0.000000800 0.000000263 12 6 0.000000596 0.000000145 0.000000305 13 6 -0.000000258 0.000000403 0.000000070 14 6 -0.000000161 0.000000792 0.000000123 15 6 -0.000000689 0.000000885 -0.000000011 16 6 0.000000381 0.000000181 0.000000191 17 6 -0.000000105 0.000000190 -0.000000084 18 6 -0.000000160 -0.000000070 0.000000029 19 6 -0.000000470 -0.000001758 -0.000000995 20 6 -0.000000244 -0.000000500 -0.000000404 21 6 -0.000000123 -0.000000690 -0.000000360 22 6 -0.000000125 -0.000001133 -0.000000554 23 6 -0.000000308 -0.000001351 -0.000000733 24 6 -0.000000477 -0.000001156 -0.000000688 25 6 -0.000000467 -0.000000715 -0.000000569 26 6 0.000000000 0.000000572 0.000000246 27 6 -0.000000058 0.000000344 0.000000001 28 6 -0.000000464 0.000000663 0.000000328 29 6 0.000000052 0.000000947 0.000000258 30 6 0.000000190 0.000001125 0.000000534 31 6 0.000000019 0.000000966 0.000000561 32 1 0.000000985 -0.000001117 0.000000190 33 1 0.000000886 0.000000296 0.000000645 34 1 -0.000000144 -0.000000206 -0.000000106 35 1 -0.000000011 0.000000971 0.000000371 36 1 -0.000000053 0.000000251 0.000000068 37 1 0.000000059 -0.000000540 -0.000000151 38 1 -0.000000074 -0.000001241 -0.000000513 39 1 -0.000000646 -0.000001312 -0.000000939 40 1 -0.000000509 -0.000000593 -0.000000585 41 1 -0.000000303 0.000000079 -0.000000184 42 1 -0.000000071 0.000001105 0.000000409 43 1 0.000000273 0.000001431 0.000000747 44 1 0.000000575 0.000000481 0.000000516 45 1 0.000000477 0.000000049 0.000000366 46 1 -0.000000724 0.000000537 -0.000000252 47 1 -0.000000753 0.000001036 -0.000000070 48 1 -0.000000640 0.000001011 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 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 0.000000300 RMS 0.000000076 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= 2.14D-11 DEPred=-5.73D-11 R=-3.73D-01 Trust test=-3.73D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00244 0.00306 0.00407 0.00728 Eigenvalues --- 0.00867 0.01017 0.01450 0.01550 0.01646 Eigenvalues --- 0.01820 0.01904 0.02043 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02213 0.02225 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02270 Eigenvalues --- 0.02289 0.02297 0.02301 0.02349 0.02481 Eigenvalues --- 0.02518 0.02538 0.02904 0.03247 0.04381 Eigenvalues --- 0.04726 0.04965 0.05200 0.05447 0.05533 Eigenvalues --- 0.05613 0.06001 0.06743 0.06847 0.07182 Eigenvalues --- 0.07457 0.08439 0.08552 0.09538 0.12763 Eigenvalues --- 0.15374 0.15723 0.15830 0.15972 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16019 0.16089 0.16242 0.17294 0.17609 Eigenvalues --- 0.18793 0.19435 0.21228 0.22028 0.22236 Eigenvalues --- 0.22608 0.23033 0.23340 0.23428 0.23728 Eigenvalues --- 0.24152 0.24547 0.24829 0.24959 0.24999 Eigenvalues --- 0.25228 0.25345 0.25741 0.25945 0.26939 Eigenvalues --- 0.27610 0.29275 0.29598 0.30243 0.30953 Eigenvalues --- 0.32115 0.33039 0.34093 0.34549 0.34655 Eigenvalues --- 0.34711 0.34849 0.34954 0.35122 0.35486 Eigenvalues --- 0.35535 0.35572 0.35597 0.35614 0.35660 Eigenvalues --- 0.35813 0.35964 0.36032 0.36314 0.36380 Eigenvalues --- 0.38686 0.40566 0.40784 0.42472 0.42768 Eigenvalues --- 0.43337 0.43691 0.46092 0.46160 0.46917 Eigenvalues --- 0.47044 0.47236 0.47283 0.47555 0.47880 Eigenvalues --- 0.48331 0.48653 0.49897 0.51377 0.52305 Eigenvalues --- 0.52736 0.53241 0.54005 0.55996 0.60045 Eigenvalues --- 0.64904 0.66991 1.30627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.36288191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56926 0.43074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 0.00000 2.04291 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 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 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 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 0.00000 2.00638 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 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 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.255947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926445 6.673657 2 9 0 -1.989263 10.819217 2.821686 3 9 0 2.367751 9.376065 -0.054740 4 8 0 1.084467 8.418407 4.470013 5 7 0 1.125833 11.197520 5.089248 6 7 0 2.143262 10.918516 5.935561 7 7 0 2.702133 12.623068 4.566777 8 7 0 -0.492353 7.381519 6.489986 9 7 0 3.769319 4.254672 11.990079 10 6 0 3.060288 11.796624 5.583595 11 6 0 1.480229 12.213059 4.284102 12 6 0 -0.101827 10.427958 5.115920 13 6 0 -0.055080 9.191359 4.179726 14 6 0 -1.351195 8.339271 4.373894 15 6 0 -1.368964 7.117939 3.443990 16 6 0 -1.478358 7.879582 5.803362 17 6 0 -2.193853 7.228681 8.034171 18 6 0 -0.874540 7.012734 7.765495 19 6 0 2.985397 4.722480 11.278599 20 6 0 0.121014 6.429809 8.682266 21 6 0 -0.114470 6.371340 10.060180 22 6 0 0.818215 5.810022 10.914148 23 6 0 2.013889 5.301830 10.397237 24 6 0 2.264412 5.361859 9.023759 25 6 0 1.322476 5.922353 8.177973 26 6 0 0.069846 9.649358 2.730013 27 6 0 1.179019 9.294912 1.966266 28 6 0 1.283486 9.734328 0.658426 29 6 0 0.320696 10.524807 0.057914 30 6 0 -0.791108 10.885657 0.808383 31 6 0 -0.892899 10.445726 2.114704 32 1 0 4.018832 11.848011 6.080831 33 1 0 0.825187 12.618341 3.526557 34 1 0 0.912722 7.973419 5.322995 35 1 0 -2.207696 8.974789 4.140691 36 1 0 -2.744118 7.002894 8.934783 37 1 0 -1.027558 6.782110 10.475296 38 1 0 0.628876 5.770803 11.980397 39 1 0 3.191684 4.967668 8.624598 40 1 0 1.511239 5.963531 7.112525 41 1 0 1.954030 8.677470 2.398995 42 1 0 0.441069 10.847317 -0.969033 43 1 0 -1.579574 11.502610 0.394528 44 1 0 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6.332756 9.531525 4.986587 5.953534 18 C 2.540040 6.338231 8.789418 4.083360 5.355018 19 C 8.187417 11.551486 12.267107 7.976857 9.148343 20 C 3.984813 7.620142 9.490180 4.756662 6.053966 21 C 4.699689 8.700244 10.839806 6.072717 7.038503 22 C 6.072295 9.922797 11.637622 6.957114 7.940354 23 C 6.758201 10.190964 11.223566 6.760832 7.982640 24 C 6.291556 9.292051 9.926917 5.609934 7.129634 25 C 4.977351 7.977261 8.988786 4.476147 6.116066 26 C 5.273569 2.370001 3.620760 2.360572 3.012956 27 C 6.427565 3.618460 2.346089 2.654421 3.657289 28 C 7.590276 4.070328 1.346323 4.037258 4.668830 29 C 7.835903 3.614004 2.350049 4.948423 5.139564 30 C 6.923955 2.343795 3.605861 4.797149 4.700822 31 C 5.610593 1.356957 4.059864 3.683406 3.672653 32 H 8.042806 6.912137 6.817757 4.792433 3.126631 33 H 6.810497 3.413915 5.071247 4.312399 2.133336 34 H 4.118826 4.772486 5.744959 0.977286 3.239580 35 H 2.847528 2.278026 6.220722 3.355049 4.117367 36 H 2.453644 7.245970 10.610121 6.049456 6.881827 37 H 4.423398 8.706369 11.363907 6.572788 7.289887 38 H 6.768923 10.780683 12.683301 7.976418 8.785451 39 H 7.115220 9.734301 9.769531 5.797287 7.455031 40 H 4.919299 7.364950 7.984277 3.631999 5.624662 41 H 6.569806 4.507250 2.584573 2.261054 3.778097 42 H 8.867507 4.502982 2.590871 5.991392 6.106907 43 H 7.360177 2.554598 4.506152 5.763594 5.427035 44 H 4.183813 2.295728 6.144326 3.359272 2.073749 45 H 3.538252 3.824600 6.766958 2.722088 2.044119 46 H 4.193690 4.642443 5.468642 2.623015 5.181007 47 H 3.433613 4.388223 6.570008 3.939717 5.961098 48 H 4.592888 3.472089 4.882125 3.366829 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445694 6.432520 0.000000 9 N 9.149211 11.237186 7.628240 0.000000 10 C 1.317532 1.358382 5.738986 9.921028 0.000000 11 C 2.200630 1.319493 5.665755 11.311849 2.087747 12 C 2.439853 3.603090 3.364722 10.017449 3.477203 13 C 3.301323 4.419124 2.967158 9.999927 4.296949 14 C 4.615467 5.900643 2.476437 10.045392 5.733921 15 C 5.743522 6.938366 3.180568 10.374772 6.788687 16 C 4.729558 6.442538 1.300663 8.885582 5.999235 17 C 6.068740 8.068018 2.302818 7.749411 7.380882 18 C 5.264116 7.382427 1.381664 6.857073 6.567280 19 C 8.224847 10.370539 6.488147 1.157403 9.081971 20 C 5.637585 7.871206 2.467400 5.383584 6.858848 21 C 6.541150 8.786059 3.729550 4.825828 7.717034 22 C 7.255259 9.500309 4.874465 3.505105 8.323527 23 C 7.174291 9.384480 5.086548 2.591374 8.151592 24 C 6.358308 8.531204 4.254267 3.505662 7.339915 25 C 5.537484 7.735875 2.876120 4.827045 6.652657 26 C 4.023103 4.375568 4.426800 11.337441 4.657942 27 C 4.395584 4.489895 5.188313 11.514795 4.783597 28 C 5.476283 5.062864 6.534248 12.830135 5.627378 29 C 6.166319 5.513963 7.205057 13.913452 6.297304 30 C 5.907585 5.417274 6.681979 13.776711 6.202077 31 C 4.903137 4.865977 5.356574 12.553424 5.430084 32 H 2.098292 2.150992 6.361427 9.624981 1.081060 33 H 3.229555 2.145928 6.159718 12.257654 3.146792 34 H 3.250086 5.039156 1.920012 8.151027 4.392818 35 H 5.092197 6.131713 3.316639 10.936961 6.147876 36 H 6.943624 8.962560 3.345271 7.701456 8.240233 37 H 6.911812 9.107029 4.065518 5.629613 8.110769 38 H 8.082843 10.306003 5.830624 3.487281 9.118189 39 H 6.613826 8.678174 4.894423 3.488337 7.476603 40 H 5.131916 7.228312 2.532316 5.640006 6.225926 41 H 4.191109 4.563626 4.939684 10.716590 4.592886 42 H 7.111677 6.237860 8.277680 14.915723 7.120282 43 H 6.701025 6.082443 7.437745 14.683327 6.967151 44 H 3.266043 3.955230 4.073782 10.944604 4.121085 45 H 2.527236 4.182725 2.756276 9.189126 3.751249 46 H 5.641283 6.969484 3.005522 9.657272 6.671793 47 H 6.641867 7.926157 3.474313 10.554172 7.748313 48 H 6.090545 6.952414 4.187086 11.338851 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897791 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976849 2.526394 1.506937 2.481673 17 C 7.239193 4.809172 4.825267 3.916773 4.665026 18 C 6.686435 4.391024 4.275005 3.672854 4.350969 19 C 10.358440 8.947740 8.922409 8.919762 9.277919 20 C 7.391704 5.362246 5.284887 4.937156 5.489361 21 C 8.368501 6.395468 6.521945 6.142970 6.775332 22 C 9.240923 7.469355 7.586075 7.340188 7.892887 23 C 9.242310 7.658051 7.620139 7.538600 7.942895 24 C 8.367690 6.821705 6.596194 6.599912 6.886150 25 C 7.400006 5.630744 5.345095 5.240326 5.575291 26 C 3.313146 2.515600 1.525463 2.537328 2.998003 27 C 3.738806 3.583947 2.536361 3.621037 3.662662 28 C 4.396402 4.719054 3.806065 4.763658 4.651919 29 C 4.696316 5.076547 4.348405 5.118542 5.091877 30 C 4.359082 4.386282 3.844259 4.417086 4.634225 31 C 3.668990 3.103773 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221950 6.637927 7.639035 33 H 1.080374 2.860630 3.598014 4.874942 5.922461 34 H 4.401807 2.664010 1.930565 2.481927 3.077108 35 H 4.909964 2.738148 2.163835 1.091724 2.153313 36 H 8.162093 5.770310 5.884800 4.952559 5.661545 37 H 8.609012 6.547679 6.810609 6.305283 7.047596 38 H 10.072756 8.327309 8.545085 8.269014 8.869971 39 H 8.617695 7.278241 6.938150 7.076294 7.229237 40 H 6.859849 5.149710 4.633955 4.619282 4.804828 41 H 4.034663 3.830461 2.733424 3.865116 3.816600 42 H 5.526349 6.123499 5.431213 6.168417 6.054688 43 H 4.999593 5.062624 4.689743 5.088637 5.344990 44 H 2.720303 1.089660 2.184906 2.813102 4.225156 45 H 3.297643 1.089280 2.176737 2.737708 4.183423 46 H 6.079706 4.222620 2.784056 2.169344 1.091279 47 H 6.848222 4.710756 3.511996 2.171224 1.091846 48 H 5.884001 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027141 2.500934 3.716512 1.399113 22 C 5.973062 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452127 2.418944 25 C 4.161033 3.753897 2.487157 3.717376 1.398332 26 C 3.869692 6.254447 5.761921 10.288484 6.767380 27 C 4.877306 7.243276 6.561745 10.530417 7.377862 28 C 6.126845 8.530637 7.910410 11.866052 8.755181 29 C 6.576015 8.989331 8.553950 12.910128 9.549258 30 C 5.870145 8.219073 7.962908 12.722899 9.093106 31 C 4.531451 6.861628 6.611899 11.479272 7.764565 32 H 6.785610 7.984435 7.082590 8.880201 7.163614 33 H 5.739859 7.647327 7.230525 11.274098 8.085488 34 H 2.440659 4.189978 3.175379 7.094633 3.780772 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742036 2.723898 4.581613 2.158308 38 H 6.858801 5.066154 4.644142 2.672956 3.401453 39 H 6.184489 5.870673 4.631904 2.673274 3.401499 40 H 3.784554 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145567 6.290586 9.775123 6.920362 42 H 7.639173 10.054601 9.629477 13.928091 10.619057 43 H 6.510918 8.775418 8.659516 13.611471 9.864680 44 H 3.387586 5.160666 5.010447 9.858872 6.122942 45 H 2.569565 3.956101 3.547206 8.105903 4.479190 46 H 2.769334 4.791486 4.198201 8.597370 5.102180 47 H 2.685135 4.464760 4.392189 9.447938 5.588127 48 H 3.436934 5.698761 5.407206 10.257761 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031857 9.070867 9.025886 7.925277 6.718624 27 C 8.702403 9.609331 9.366055 8.152006 7.069656 28 C 10.082507 10.990746 10.724969 9.489968 8.430673 29 C 10.839095 11.846288 11.706750 10.527129 9.387305 30 C 10.316619 11.422717 11.445228 10.360547 9.133042 31 C 8.963099 10.091970 10.173958 9.140533 7.882386 32 H 7.931792 8.370318 8.093432 7.335461 6.839719 33 H 9.088245 10.046380 10.106957 9.216677 8.168183 34 H 5.105164 5.995850 5.839340 4.726835 3.539162 35 H 6.797050 8.065458 8.393853 7.543035 6.170828 36 H 2.929237 4.246298 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263817 9.056498 8.681612 7.414655 6.433203 42 H 11.915809 12.912264 12.744342 11.544293 10.425922 43 H 11.040892 12.199072 12.305155 11.267151 10.007156 44 H 7.076844 8.229058 8.540009 7.772001 6.543503 45 H 5.409933 6.503122 6.798000 6.086283 4.904949 46 H 6.455297 7.444996 7.325319 6.172280 4.940623 47 H 6.782577 7.941452 8.097234 7.135656 5.821608 48 H 7.837341 8.942416 8.944940 7.838008 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626415 5.613599 6.430571 7.190452 7.201413 33 H 3.165420 3.688480 4.093135 4.082754 3.605978 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989131 5.046225 4.094192 36 H 7.308990 8.318929 9.601063 10.029744 9.215664 37 H 8.331556 9.142579 10.508447 11.151117 10.504485 38 H 10.046159 10.630373 12.013537 12.839047 12.368993 39 H 8.149247 8.192023 9.477455 10.607188 10.581986 40 H 5.905027 6.139418 7.478380 8.484701 8.322879 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987937 4.920305 4.975420 4.040130 45 H 3.460999 4.488557 5.708032 6.129171 5.423419 46 H 3.319643 3.649074 4.727869 5.433607 5.217417 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927396 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466967 0.000000 33 H 3.108923 4.161381 0.000000 34 H 4.434602 5.023415 4.980979 0.000000 35 H 2.827891 7.126654 4.780273 3.483904 0.000000 36 H 7.860889 8.795323 8.574502 5.230622 5.211472 37 H 9.129058 8.392898 9.261708 5.632949 6.806452 38 H 11.022822 9.123001 10.880934 7.018055 8.931554 39 H 9.437777 7.382008 9.493320 5.012862 8.081816 40 H 7.130789 6.479160 7.590542 2.756862 5.632934 41 H 3.363414 5.279360 4.251605 3.182732 4.521268 42 H 3.383811 7.968836 4.847103 6.933351 6.052403 43 H 2.132495 7.987209 4.103333 6.554122 4.562692 44 H 2.799979 5.158772 2.678040 3.644728 2.561342 45 H 4.098933 4.602303 3.784084 2.559284 3.028764 46 H 4.242243 7.414980 6.258881 2.653844 3.060114 47 H 4.428867 8.596083 6.840314 3.882045 2.514176 48 H 3.069538 7.887994 5.750288 3.754828 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744361 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815265 10.099901 7.352043 5.457003 42 H 11.091013 12.233374 13.910212 11.583345 9.503062 43 H 9.723146 11.144942 13.113476 11.541422 9.239372 44 H 6.056323 7.087399 9.032903 8.286875 6.107821 45 H 4.864566 5.513143 7.318958 6.656158 4.598748 46 H 5.799044 6.885494 8.468971 6.399542 4.061853 47 H 5.351730 6.963008 8.869576 7.555341 5.164366 48 H 6.691925 8.110872 9.929644 8.105657 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478703 5.974525 4.513831 0.000000 45 H 4.571389 7.186930 6.069474 1.770137 0.000000 46 H 3.490852 6.387331 6.050782 4.763303 4.411523 47 H 4.893555 6.870220 5.983302 4.909180 4.829089 48 H 3.557941 5.131663 4.545015 4.417847 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521749139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2985 935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000136 0.000000778 0.000000268 2 9 0.000000331 0.000001113 0.000000669 3 9 -0.000000337 0.000000407 -0.000000083 4 8 -0.000000145 -0.000000039 -0.000000083 5 7 0.000000744 -0.000000141 0.000000392 6 7 0.000000657 -0.000000499 0.000000219 7 7 0.000001114 -0.000000441 0.000000387 8 7 -0.000000269 -0.000000032 -0.000000005 9 7 -0.000000569 -0.000002067 -0.000001213 10 6 0.000000932 -0.000000849 0.000000394 11 6 0.000000759 -0.000000233 0.000000503 12 6 0.000000522 0.000000199 0.000000357 13 6 0.000000069 0.000000360 0.000000149 14 6 -0.000000161 0.000000662 0.000000093 15 6 -0.000000628 0.000000812 -0.000000085 16 6 -0.000000042 0.000000384 0.000000136 17 6 0.000000048 0.000000247 0.000000041 18 6 -0.000000121 -0.000000065 -0.000000172 19 6 -0.000000092 -0.000001947 -0.000000656 20 6 -0.000000238 -0.000000496 -0.000000393 21 6 -0.000000085 -0.000000639 -0.000000435 22 6 -0.000000339 -0.000000982 -0.000000444 23 6 -0.000000467 -0.000001282 -0.000000817 24 6 -0.000000498 -0.000001176 -0.000001022 25 6 -0.000000546 -0.000000731 -0.000000555 26 6 0.000000007 0.000000554 0.000000218 27 6 -0.000000188 0.000000400 0.000000079 28 6 -0.000000210 0.000000593 0.000000128 29 6 -0.000000024 0.000000957 0.000000339 30 6 0.000000131 0.000001127 0.000000547 31 6 0.000000235 0.000000886 0.000000460 32 1 0.000001005 -0.000001108 0.000000203 33 1 0.000000960 0.000000195 0.000000658 34 1 -0.000000165 -0.000000133 -0.000000165 35 1 -0.000000030 0.000000949 0.000000365 36 1 -0.000000053 0.000000265 0.000000075 37 1 0.000000094 -0.000000469 -0.000000142 38 1 -0.000000021 -0.000001203 -0.000000484 39 1 -0.000000626 -0.000001418 -0.000000932 40 1 -0.000000535 -0.000000663 -0.000000544 41 1 -0.000000288 0.000000105 -0.000000154 42 1 -0.000000057 0.000001101 0.000000395 43 1 0.000000265 0.000001413 0.000000726 44 1 0.000000647 0.000000451 0.000000592 45 1 0.000000510 0.000000041 0.000000321 46 1 -0.000000760 0.000000560 -0.000000261 47 1 -0.000000757 0.000001041 -0.000000071 48 1 -0.000000638 0.000001011 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 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 0.000000389 RMS 0.000000082 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= -4.55D-12 DEPred=-3.26D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00298 0.00397 0.00419 0.00685 Eigenvalues --- 0.00870 0.01018 0.01419 0.01585 0.01638 Eigenvalues --- 0.01821 0.01907 0.02056 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02231 Eigenvalues --- 0.02238 0.02239 0.02262 0.02264 0.02269 Eigenvalues --- 0.02288 0.02297 0.02307 0.02347 0.02506 Eigenvalues --- 0.02516 0.02538 0.02908 0.03235 0.04384 Eigenvalues --- 0.04711 0.04933 0.05179 0.05436 0.05529 Eigenvalues --- 0.05615 0.06010 0.06586 0.06742 0.07074 Eigenvalues --- 0.07420 0.08403 0.08560 0.09541 0.12781 Eigenvalues --- 0.15197 0.15689 0.15817 0.15972 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16019 0.16087 0.16236 0.17283 0.17417 Eigenvalues --- 0.18798 0.19409 0.21257 0.22026 0.22197 Eigenvalues --- 0.22910 0.23169 0.23253 0.23425 0.23722 Eigenvalues --- 0.24144 0.24580 0.24832 0.24945 0.25001 Eigenvalues --- 0.25195 0.25267 0.25745 0.25945 0.26758 Eigenvalues --- 0.27468 0.29202 0.29600 0.30217 0.30891 Eigenvalues --- 0.32054 0.33044 0.34094 0.34540 0.34647 Eigenvalues --- 0.34710 0.34819 0.34947 0.35118 0.35482 Eigenvalues --- 0.35534 0.35570 0.35595 0.35610 0.35659 Eigenvalues --- 0.35811 0.35958 0.36029 0.36315 0.36376 Eigenvalues --- 0.38611 0.40498 0.40955 0.42440 0.42757 Eigenvalues --- 0.43284 0.43624 0.45992 0.46119 0.46931 Eigenvalues --- 0.47053 0.47255 0.47279 0.47526 0.47915 Eigenvalues --- 0.48305 0.48650 0.49883 0.51399 0.52275 Eigenvalues --- 0.52729 0.53263 0.54010 0.55974 0.60038 Eigenvalues --- 0.64748 0.66957 1.30612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.51167293D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31485877D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 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 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 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0.00000 0.00000 0.00000 0.00710 D84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 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 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D92 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 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 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000223 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.230723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926485 6.673671 2 9 0 -1.989277 10.819194 2.821669 3 9 0 2.367768 9.376080 -0.054729 4 8 0 1.084472 8.418429 4.470024 5 7 0 1.125813 11.197534 5.089252 6 7 0 2.143221 10.918553 5.935597 7 7 0 2.702121 12.623078 4.566792 8 7 0 -0.492351 7.381511 6.489981 9 7 0 3.769312 4.254620 11.990055 10 6 0 3.060252 11.796659 5.583638 11 6 0 1.480225 12.213058 4.284094 12 6 0 -0.101845 10.427970 5.115913 13 6 0 -0.055082 9.191367 4.179726 14 6 0 -1.351190 8.339266 4.373892 15 6 0 -1.368939 7.117927 3.443996 16 6 0 -1.478354 7.879587 5.803362 17 6 0 -2.193839 7.228721 8.034185 18 6 0 -0.874533 7.012746 7.765498 19 6 0 2.985393 4.722439 11.278580 20 6 0 0.121019 6.429809 8.682263 21 6 0 -0.114438 6.371385 10.060183 22 6 0 0.818243 5.810054 10.914147 23 6 0 2.013887 5.301803 10.397223 24 6 0 2.264384 5.361787 9.023738 25 6 0 1.322451 5.922295 8.177957 26 6 0 0.069846 9.649359 2.730011 27 6 0 1.179027 9.294923 1.966271 28 6 0 1.283496 9.734333 0.658430 29 6 0 0.320699 10.524798 0.057909 30 6 0 -0.791114 10.885638 0.808371 31 6 0 -0.892905 10.445712 2.114694 32 1 0 4.018783 11.848060 6.080898 33 1 0 0.825202 12.618320 3.526522 34 1 0 0.912723 7.973434 5.323001 35 1 0 -2.207695 8.974773 4.140679 36 1 0 -2.744099 7.002950 8.934804 37 1 0 -1.027502 6.782202 10.475308 38 1 0 0.628927 5.770871 11.980401 39 1 0 3.191632 4.967550 8.624567 40 1 0 1.511192 5.963439 7.112504 41 1 0 1.954043 8.677492 2.399008 42 1 0 0.441073 10.847304 -0.969038 43 1 0 -1.579585 11.502580 0.394508 44 1 0 -0.929774 11.081061 4.841384 45 1 0 -0.240030 10.104710 6.146902 46 1 0 -0.486810 6.499188 3.616915 47 1 0 -2.259920 6.514089 3.627464 48 1 0 -1.377229 7.427869 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917659 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647815 4.234228 4.799722 0.000000 5 N 5.481959 3.871545 5.596489 2.847557 0.000000 6 N 5.977012 5.175322 6.189802 3.085364 1.352497 7 N 7.665592 5.320589 5.658025 4.506132 2.188581 8 N 2.551363 5.245471 7.415647 2.764380 4.375218 9 N 9.342027 12.661528 13.163226 9.005362 10.139686 10 C 7.254485 5.837950 6.174943 4.068941 2.084568 11 C 6.630312 4.014847 5.259426 3.819739 1.343569 12 C 4.117841 2.996500 5.825890 2.421318 1.449167 13 C 4.045176 2.869713 4.882103 1.407228 2.499292 14 C 2.847114 2.994428 5.875229 2.438844 3.849284 15 C 3.697813 3.804141 5.594936 2.960281 5.057060 16 C 1.734571 4.218155 7.165848 2.938744 4.277898 17 C 1.718390 6.332746 9.531524 4.986579 5.953503 18 C 2.540040 6.338229 8.789415 4.083355 5.355010 19 C 8.187416 11.551498 12.267099 7.976858 9.148370 20 C 3.984812 7.620146 9.490175 4.756660 6.053970 21 C 4.699690 8.700237 10.839787 6.072697 7.038473 22 C 6.072296 9.922794 11.637603 6.957098 7.940336 23 C 6.758200 10.190974 11.223558 6.760832 7.982661 24 C 6.291553 9.292071 9.926923 5.609952 7.129690 25 C 4.977348 7.977279 8.988795 4.476168 6.116119 26 C 5.273561 2.370001 3.620760 2.360572 3.012961 27 C 6.427562 3.618460 2.346089 2.654423 3.657290 28 C 7.590273 4.070328 1.346323 4.037260 4.668834 29 C 7.835898 3.614004 2.350049 4.948424 5.139571 30 C 6.923947 2.343796 3.605862 4.797149 4.700833 31 C 5.610581 1.356957 4.059864 3.683406 3.672664 32 H 8.042751 6.912158 6.817804 4.792438 3.126631 33 H 6.810478 3.413937 5.071192 4.312366 2.133336 34 H 4.118817 4.772486 5.744959 0.977286 3.239579 35 H 2.847527 2.278022 6.220720 3.355049 4.117370 36 H 2.453645 7.245957 10.610120 6.049446 6.881790 37 H 4.423401 8.706349 11.363879 6.572755 7.289823 38 H 6.768926 10.780674 12.683275 7.976393 8.785414 39 H 7.115217 9.734330 9.769548 5.797320 7.455117 40 H 4.919293 7.364978 7.984302 3.632047 5.624751 41 H 6.569804 4.507250 2.584574 2.261056 3.778093 42 H 8.867503 4.502982 2.590871 5.991393 6.106915 43 H 7.360167 2.554598 4.506152 5.763594 5.427048 44 H 4.183787 2.295729 6.144320 3.359271 2.073751 45 H 3.538209 3.824595 6.766959 2.722089 2.044117 46 H 4.193713 4.642443 5.468646 2.623015 5.181003 47 H 3.433651 4.388220 6.570010 3.939718 5.961096 48 H 4.592909 3.472089 4.882126 3.366828 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445699 6.432521 0.000000 9 N 9.149242 11.237208 7.628239 0.000000 10 C 1.317533 1.358382 5.738987 9.921054 0.000000 11 C 2.200629 1.319493 5.665761 11.311874 2.087747 12 C 2.439852 3.603090 3.364739 10.017482 3.477202 13 C 3.301331 4.419121 2.967163 9.999935 4.296955 14 C 4.615468 5.900643 2.476435 10.045387 5.733923 15 C 5.743526 6.938363 3.180552 10.374742 6.788691 16 C 4.729546 6.442529 1.300664 8.885581 5.999223 17 C 6.068692 8.067982 2.302818 7.749410 7.380834 18 C 5.264095 7.382411 1.381663 6.857072 6.567257 19 C 8.224873 10.370556 6.488146 1.157403 9.081990 20 C 5.637579 7.871199 2.467399 5.383584 6.858838 21 C 6.541099 8.786013 3.729546 4.825828 7.716976 22 C 7.255224 9.500274 4.874461 3.505105 8.323483 23 C 7.174309 9.384490 5.086546 2.591375 8.151603 24 C 6.358376 8.531256 4.254268 3.505662 7.339978 25 C 5.537547 7.735922 2.876122 4.827045 6.652713 26 C 4.023123 4.375573 4.426802 11.337446 4.657963 27 C 4.395610 4.489893 5.188313 11.514794 4.783621 28 C 5.476312 5.062869 6.534248 12.830132 5.627409 29 C 6.166347 5.513980 7.205057 13.913453 6.297337 30 C 5.907609 5.417297 6.681980 13.776717 6.202108 31 C 4.903156 4.865996 5.356576 12.553432 5.430109 32 H 2.098292 2.150993 6.361426 9.625005 1.081060 33 H 3.229555 2.145928 6.159724 12.257678 3.146792 34 H 3.250096 5.039146 1.920012 8.151030 4.392820 35 H 5.092198 6.131721 3.316641 10.936963 6.147881 36 H 6.943564 8.962515 3.345271 7.701455 8.240173 37 H 6.911719 9.106947 4.065512 5.629614 8.110669 38 H 8.082783 10.305944 5.830620 3.487281 9.118116 39 H 6.613937 8.678264 4.894425 3.488337 7.476713 40 H 5.132029 7.228399 2.532321 5.640007 6.226032 41 H 4.191133 4.563612 4.939683 10.716584 4.592904 42 H 7.111706 6.237878 8.277679 14.915722 7.120318 43 H 6.701047 6.082472 7.437747 14.683335 6.967183 44 H 3.266039 3.955234 4.073804 10.944643 4.121084 45 H 2.527227 4.182724 2.756298 9.189169 3.751243 46 H 5.641288 6.969475 3.005501 9.657233 6.671795 47 H 6.641869 7.926155 3.474295 10.554135 7.748315 48 H 6.090554 6.952415 4.187072 11.338820 6.994819 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390971 1.551715 0.000000 14 C 4.799088 2.544434 1.563225 0.000000 15 C 5.897785 3.918829 2.562552 1.535152 0.000000 16 C 5.462631 2.976847 2.526393 1.506937 2.481675 17 C 7.239168 4.809152 4.825258 3.916773 4.665037 18 C 6.686427 4.391025 4.275002 3.672852 4.350963 19 C 10.358462 8.947770 8.922417 8.919758 9.277891 20 C 7.391706 5.362259 5.284889 4.937153 5.489346 21 C 8.368471 6.395456 6.521932 6.142965 6.775325 22 C 9.240903 7.469353 7.586066 7.340183 7.892873 23 C 9.242326 7.658077 7.620145 7.538596 7.942870 24 C 8.367739 6.821756 6.596215 6.599911 6.886115 25 C 7.400051 5.630794 5.345117 5.240325 5.575258 26 C 3.313141 2.515600 1.525463 2.537328 2.998003 27 C 3.738788 3.583946 2.536362 3.621038 3.662664 28 C 4.396388 4.719053 3.806065 4.763659 4.651921 29 C 4.696314 5.076546 4.348405 5.118542 5.091878 30 C 4.359091 4.386281 3.844259 4.417084 4.634225 31 C 3.669000 3.103773 2.557281 3.122678 3.614942 32 H 3.131454 4.464015 5.221959 6.637930 7.639042 33 H 1.080374 2.860631 3.597997 4.874938 5.922448 34 H 4.401796 2.664017 1.930566 2.481923 3.077098 35 H 4.909972 2.738151 2.163835 1.091723 2.153313 36 H 8.162062 5.770286 5.884790 4.952560 5.661560 37 H 8.608951 6.547640 6.810582 6.305275 7.047598 38 H 10.072717 8.327293 8.545068 8.269008 8.869963 39 H 8.617773 7.278313 6.938184 7.076294 7.229194 40 H 6.859927 5.149787 4.633996 4.619283 4.804784 41 H 4.034635 3.830459 2.733424 3.865117 3.816602 42 H 5.526348 6.123498 5.431213 6.168417 6.054689 43 H 4.999610 5.062624 4.689743 5.088636 5.344991 44 H 2.720310 1.089660 2.184907 2.813109 4.225161 45 H 3.297646 1.089280 2.176736 2.737706 4.183420 46 H 6.079693 4.222620 2.784057 2.169344 1.091279 47 H 6.848218 4.710757 3.511996 2.171224 1.091846 48 H 5.883996 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027144 2.500934 3.716512 1.399113 22 C 5.973060 4.402208 3.771730 2.451990 2.418992 23 C 6.320148 5.196337 4.265709 1.433972 2.792210 24 C 5.542402 4.933600 3.763195 2.452128 2.418944 25 C 4.161033 3.753893 2.487156 3.717377 1.398332 26 C 3.869690 6.254440 5.761919 10.288488 6.767380 27 C 4.877306 7.243272 6.561742 10.530415 7.377859 28 C 6.126845 8.530634 7.910407 11.866049 8.755178 29 C 6.576014 8.989327 8.553947 12.910128 9.549256 30 C 5.870143 8.219067 7.962905 12.722904 9.093106 31 C 4.531448 6.861621 6.611897 11.479279 7.764566 32 H 6.785596 7.984378 7.082561 8.880217 7.163597 33 H 5.739857 7.647314 7.230524 11.274119 8.085494 34 H 2.440656 4.189969 3.175373 7.094634 3.780769 35 H 2.120351 4.267116 4.331995 9.797966 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820228 2.742043 2.723898 4.581614 2.158307 38 H 6.858799 5.066158 4.644142 2.672956 3.401453 39 H 6.184491 5.870668 4.631903 2.673274 3.401499 40 H 3.784555 4.022150 2.686844 4.590156 2.148075 41 H 4.899758 7.145564 6.290583 9.775117 6.920357 42 H 7.639172 10.054598 9.629474 13.928089 10.619054 43 H 6.510916 8.775411 8.659514 13.611478 9.864681 44 H 3.387591 5.160655 5.010457 9.858909 6.122962 45 H 2.569559 3.956074 3.547208 8.105943 4.479209 46 H 2.769334 4.791497 4.198191 8.597333 5.102158 47 H 2.685138 4.464780 4.392184 9.447904 5.588109 48 H 3.436934 5.698771 5.407201 10.257732 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031843 9.070856 9.025889 7.925293 6.718641 27 C 8.702387 9.609316 9.366052 8.152018 7.069669 28 C 10.082490 10.990731 10.724965 9.489978 8.430685 29 C 10.839080 11.846276 11.706748 10.527140 9.387317 30 C 10.316608 11.422709 11.445231 10.360562 9.133056 31 C 8.963088 10.091963 10.173963 9.140550 7.882402 32 H 7.931721 8.370260 8.093438 7.335528 6.839777 33 H 9.088226 10.046369 10.106974 9.216719 8.168222 34 H 5.105146 5.995836 5.839340 4.726853 3.539183 35 H 6.797050 8.065458 8.393855 7.543038 6.170832 36 H 2.929244 4.246302 5.260324 5.271265 4.275215 37 H 1.083874 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082823 41 H 8.263797 9.056480 8.681606 7.414665 6.433216 42 H 11.915795 12.912251 12.744340 11.544303 10.425932 43 H 11.040882 12.199066 12.305160 11.267166 10.007171 44 H 7.076841 8.229065 8.540041 7.772054 6.543554 45 H 5.409922 6.503125 6.798035 6.086345 4.905010 46 H 6.455285 7.444976 7.325285 6.172235 4.940581 47 H 6.782576 7.941442 8.097203 7.135608 5.821563 48 H 7.837333 8.942402 8.944915 7.837975 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626441 5.613633 6.430615 7.190497 7.201451 33 H 3.165395 3.688434 4.093088 4.082724 3.605968 34 H 3.200432 3.617304 4.999647 5.880573 5.636122 35 H 2.762652 4.037379 4.989129 5.046223 4.094189 36 H 7.308983 8.318924 9.601060 10.029739 9.215657 37 H 8.331530 9.142551 10.508420 11.151092 10.504462 38 H 10.046141 10.630350 12.013514 12.839028 12.368977 39 H 8.149275 8.192047 9.477476 10.607209 10.582010 40 H 5.905060 6.139448 7.478406 8.484726 8.322905 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401544 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987932 4.920300 4.975413 4.040125 45 H 3.460999 4.488557 5.708033 6.129169 5.423417 46 H 3.319644 3.649078 4.727873 5.433611 5.217419 47 H 4.007885 4.724293 5.633909 5.957104 5.405100 48 H 2.671974 3.194762 3.927397 4.236597 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466996 0.000000 33 H 3.108919 4.161382 0.000000 34 H 4.434601 5.023420 4.980960 0.000000 35 H 2.827888 7.126658 4.780281 3.483903 0.000000 36 H 7.860880 8.795251 8.574486 5.230613 5.211473 37 H 9.129036 8.392780 9.261664 5.632918 6.806449 38 H 11.022808 9.122910 10.880908 7.018034 8.931554 39 H 9.437805 7.382130 9.493384 5.012894 8.081821 40 H 7.130818 6.479274 7.590605 2.756912 5.632939 41 H 3.363414 5.279390 4.251552 3.182732 4.521268 42 H 3.383811 7.968884 4.847073 6.933350 6.052401 43 H 2.132495 7.987247 4.103338 6.554122 4.562688 44 H 2.799976 5.158769 2.678053 3.644735 2.561351 45 H 4.098930 4.602295 3.784091 2.559295 3.028761 46 H 4.242244 7.414986 6.258859 2.653832 3.060114 47 H 4.428866 8.596086 6.840307 3.882035 2.514176 48 H 3.069538 7.888008 5.750272 3.754818 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317021 0.000000 38 H 4.708607 2.455983 0.000000 39 H 6.282675 4.951696 4.298186 0.000000 40 H 4.744351 4.292294 4.950949 2.470225 0.000000 41 H 8.221512 8.815234 10.099874 7.352066 5.457036 42 H 11.091009 12.233349 13.910192 11.583365 9.503084 43 H 9.723138 11.144922 13.113463 11.541447 9.239397 44 H 6.056307 7.087372 9.032897 8.286946 6.107893 45 H 4.864532 5.513100 7.318945 6.656241 4.598836 46 H 5.799058 6.885492 8.468956 6.399487 4.061795 47 H 5.351755 6.963024 8.869575 7.555279 5.164301 48 H 6.691940 8.110872 9.929634 8.105615 5.719834 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478698 5.974518 4.513827 0.000000 45 H 4.571391 7.186929 6.069471 1.770137 0.000000 46 H 3.490855 6.387335 6.050784 4.763307 4.411521 47 H 4.893557 6.870221 5.983301 4.909187 4.829086 48 H 3.557940 5.131664 4.545016 4.417851 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521766472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000008 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 708. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3115 787. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000295 0.000000737 0.000000369 2 9 0.000000499 0.000001122 0.000000554 3 9 -0.000000083 0.000000305 -0.000000262 4 8 0.000000063 -0.000000215 -0.000000094 5 7 0.000000643 0.000000221 0.000000183 6 7 0.000000769 -0.000000437 0.000000686 7 7 0.000001033 -0.000000124 0.000000762 8 7 -0.000000557 0.000000434 -0.000000396 9 7 -0.000000512 -0.000002050 -0.000001169 10 6 0.000001002 -0.000001242 -0.000000257 11 6 0.000000766 -0.000000543 0.000000614 12 6 0.000000609 -0.000000190 0.000000244 13 6 -0.000000426 0.000000591 0.000000061 14 6 -0.000000156 0.000000721 0.000000186 15 6 -0.000000681 0.000000940 0.000000038 16 6 0.000000706 0.000000110 0.000000146 17 6 -0.000000226 0.000000200 -0.000000093 18 6 -0.000000139 -0.000000087 0.000000044 19 6 -0.000000463 -0.000001778 -0.000000980 20 6 -0.000000243 -0.000000504 -0.000000315 21 6 -0.000000110 -0.000000698 -0.000000365 22 6 0.000000008 -0.000001206 -0.000000625 23 6 -0.000000394 -0.000001301 -0.000000720 24 6 -0.000000507 -0.000001124 -0.000000611 25 6 -0.000000369 -0.000000769 -0.000000562 26 6 0.000000040 0.000000527 0.000000301 27 6 0.000000054 0.000000320 -0.000000097 28 6 -0.000000670 0.000000701 0.000000533 29 6 0.000000099 0.000000948 0.000000188 30 6 0.000000267 0.000001113 0.000000485 31 6 -0.000000074 0.000001023 0.000000636 32 1 0.000001002 -0.000001117 0.000000163 33 1 0.000000927 0.000000310 0.000000692 34 1 -0.000000157 -0.000000207 -0.000000136 35 1 -0.000000021 0.000000981 0.000000385 36 1 -0.000000031 0.000000239 0.000000084 37 1 0.000000035 -0.000000545 -0.000000139 38 1 -0.000000085 -0.000001248 -0.000000517 39 1 -0.000000648 -0.000001306 -0.000000937 40 1 -0.000000505 -0.000000576 -0.000000604 41 1 -0.000000306 0.000000084 -0.000000196 42 1 -0.000000089 0.000001102 0.000000437 43 1 0.000000257 0.000001434 0.000000752 44 1 0.000000600 0.000000490 0.000000501 45 1 0.000000499 0.000000096 0.000000406 46 1 -0.000000733 0.000000523 -0.000000264 47 1 -0.000000760 0.000001014 -0.000000077 48 1 -0.000000639 0.000000980 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 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 0.000000471 RMS 0.000000102 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= 2.82D-11 DEPred=-4.23D-11 R=-6.66D-01 Trust test=-6.66D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00231 0.00246 0.00307 0.00410 0.00727 Eigenvalues --- 0.00866 0.01021 0.01458 0.01554 0.01647 Eigenvalues --- 0.01821 0.01905 0.02039 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02213 0.02225 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02270 Eigenvalues --- 0.02291 0.02297 0.02302 0.02353 0.02487 Eigenvalues --- 0.02520 0.02543 0.02910 0.03237 0.04386 Eigenvalues --- 0.04728 0.04969 0.05197 0.05442 0.05533 Eigenvalues --- 0.05613 0.06003 0.06743 0.06873 0.07215 Eigenvalues --- 0.07424 0.08438 0.08550 0.09541 0.12766 Eigenvalues --- 0.15335 0.15726 0.15836 0.15972 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16013 Eigenvalues --- 0.16019 0.16087 0.16250 0.17299 0.17622 Eigenvalues --- 0.18786 0.19449 0.21244 0.22026 0.22256 Eigenvalues --- 0.22654 0.23043 0.23340 0.23414 0.23710 Eigenvalues --- 0.24151 0.24552 0.24823 0.24971 0.24998 Eigenvalues --- 0.25224 0.25492 0.25750 0.25964 0.27057 Eigenvalues --- 0.27563 0.29333 0.29600 0.30254 0.30820 Eigenvalues --- 0.32136 0.33039 0.34120 0.34543 0.34659 Eigenvalues --- 0.34714 0.34821 0.34955 0.35124 0.35487 Eigenvalues --- 0.35535 0.35571 0.35596 0.35618 0.35656 Eigenvalues --- 0.35810 0.35961 0.36035 0.36322 0.36396 Eigenvalues --- 0.38678 0.40606 0.40763 0.42478 0.42767 Eigenvalues --- 0.43351 0.43770 0.46073 0.46158 0.46909 Eigenvalues --- 0.47068 0.47269 0.47289 0.47530 0.47826 Eigenvalues --- 0.48360 0.48648 0.49894 0.51369 0.52274 Eigenvalues --- 0.52751 0.53203 0.54007 0.56065 0.60048 Eigenvalues --- 0.65120 0.67013 1.30633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.22675509D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47663 0.52337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 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 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 -0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 0.00000 -0.00000 0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 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 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.362733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926464 6.673664 2 9 0 -1.989269 10.819206 2.821677 3 9 0 2.367761 9.376073 -0.054734 4 8 0 1.084469 8.418416 4.470018 5 7 0 1.125822 11.197527 5.089251 6 7 0 2.143241 10.918532 5.935578 7 7 0 2.702126 12.623072 4.566785 8 7 0 -0.492352 7.381515 6.489983 9 7 0 3.769317 4.254648 11.990067 10 6 0 3.060271 11.796639 5.583614 11 6 0 1.480226 12.213059 4.284099 12 6 0 -0.101837 10.427963 5.115916 13 6 0 -0.055082 9.191362 4.179726 14 6 0 -1.351193 8.339268 4.373893 15 6 0 -1.368953 7.117933 3.443992 16 6 0 -1.478356 7.879584 5.803362 17 6 0 -2.193846 7.228701 8.034178 18 6 0 -0.874537 7.012740 7.765497 19 6 0 2.985396 4.722461 11.278590 20 6 0 0.121016 6.429809 8.682264 21 6 0 -0.114454 6.371363 10.060181 22 6 0 0.818229 5.810039 10.914147 23 6 0 2.013889 5.301817 10.397230 24 6 0 2.264399 5.361824 9.023748 25 6 0 1.322464 5.922325 8.177965 26 6 0 0.069846 9.649358 2.730012 27 6 0 1.179023 9.294917 1.966269 28 6 0 1.283492 9.734331 0.658429 29 6 0 0.320699 10.524803 0.057912 30 6 0 -0.791109 10.885648 0.808377 31 6 0 -0.892901 10.445719 2.114699 32 1 0 4.018809 11.848032 6.080861 33 1 0 0.825192 12.618332 3.526543 34 1 0 0.912722 7.973425 5.322997 35 1 0 -2.207696 8.974781 4.140686 36 1 0 -2.744109 7.002922 8.934794 37 1 0 -1.027530 6.782156 10.475302 38 1 0 0.628902 5.770838 11.980399 39 1 0 3.191659 4.967610 8.624583 40 1 0 1.511216 5.963486 7.112514 41 1 0 1.954037 8.677481 2.399002 42 1 0 0.441073 10.847312 -0.969035 43 1 0 -1.579578 11.502596 0.394518 44 1 0 -0.929765 11.081056 4.841393 45 1 0 -0.240017 10.104700 6.146905 46 1 0 -0.486827 6.499188 3.616906 47 1 0 -2.259936 6.514100 3.627462 48 1 0 -1.377246 7.427878 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917669 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647819 4.234228 4.799721 0.000000 5 N 5.481977 3.871539 5.596488 2.847563 0.000000 6 N 5.977038 5.175316 6.189784 3.085360 1.352498 7 N 7.665611 5.320575 5.658024 4.506141 2.188581 8 N 2.551363 5.245470 7.415647 2.764379 4.375213 9 N 9.342028 12.661521 13.163229 9.005360 10.139670 10 C 7.254509 5.837938 6.174923 4.068940 2.084567 11 C 6.630326 4.014835 5.259437 3.819751 1.343568 12 C 4.117856 2.996499 5.825891 2.421319 1.449167 13 C 4.045182 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994430 5.875229 2.438843 3.849283 15 C 3.697800 3.804142 5.594936 2.960281 5.057061 16 C 1.734572 4.218158 7.165848 2.938744 4.277901 17 C 1.718390 6.332752 9.531524 4.986583 5.953518 18 C 2.540040 6.338231 8.789416 4.083357 5.355013 19 C 8.187417 11.551492 12.267102 7.976858 9.148355 20 C 3.984813 7.620144 9.490177 4.756661 6.053967 21 C 4.699690 8.700241 10.839796 6.072707 7.038487 22 C 6.072296 9.922796 11.637611 6.957106 7.940344 23 C 6.758200 10.190969 11.223561 6.760832 7.982649 24 C 6.291554 9.292061 9.926919 5.609942 7.129660 25 C 4.977349 7.977270 8.988790 4.476157 6.116092 26 C 5.273565 2.370001 3.620760 2.360572 3.012959 27 C 6.427564 3.618461 2.346089 2.654421 3.657290 28 C 7.590275 4.070328 1.346323 4.037258 4.668832 29 C 7.835902 3.614004 2.350049 4.948423 5.139567 30 C 6.923952 2.343795 3.605861 4.797149 4.700827 31 C 5.610588 1.356957 4.059864 3.683406 3.672658 32 H 8.042779 6.912146 6.817775 4.792434 3.126631 33 H 6.810487 3.413924 5.071223 4.312385 2.133336 34 H 4.118822 4.772486 5.744959 0.977286 3.239580 35 H 2.847527 2.278025 6.220722 3.355049 4.117368 36 H 2.453645 7.245965 10.610120 6.049451 6.881807 37 H 4.423400 8.706360 11.363893 6.572771 7.289854 38 H 6.768925 10.780679 12.683287 7.976405 8.785432 39 H 7.115219 9.734316 9.769539 5.797303 7.455073 40 H 4.919296 7.364965 7.984289 3.632022 5.624705 41 H 6.569805 4.507250 2.584573 2.261055 3.778096 42 H 8.867506 4.502982 2.590871 5.991393 6.106910 43 H 7.360173 2.554598 4.506152 5.763594 5.427041 44 H 4.183799 2.295728 6.144323 3.359272 2.073750 45 H 3.538230 3.824598 6.766959 2.722089 2.044118 46 H 4.193701 4.642443 5.468645 2.623015 5.181006 47 H 3.433631 4.388222 6.570010 3.939717 5.961097 48 H 4.592898 3.472089 4.882128 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445696 6.432520 0.000000 9 N 9.149225 11.237195 7.628240 0.000000 10 C 1.317532 1.358383 5.738985 9.921039 0.000000 11 C 2.200630 1.319493 5.665757 11.311860 2.087747 12 C 2.439852 3.603090 3.364730 10.017465 3.477202 13 C 3.301327 4.419122 2.967161 9.999931 4.296951 14 C 4.615467 5.900643 2.476436 10.045390 5.733921 15 C 5.743524 6.938365 3.180560 10.374758 6.788688 16 C 4.729551 6.442533 1.300663 8.885581 5.999228 17 C 6.068716 8.067999 2.302818 7.749411 7.380858 18 C 5.264105 7.382418 1.381663 6.857073 6.567268 19 C 8.224858 10.370546 6.488147 1.157403 9.081979 20 C 5.637581 7.871202 2.467400 5.383585 6.858842 21 C 6.541123 8.786035 3.729548 4.825828 7.717004 22 C 7.255240 9.500290 4.874463 3.505105 8.323503 23 C 7.174298 9.384484 5.086547 2.591375 8.151596 24 C 6.358340 8.531229 4.254268 3.505662 7.339944 25 C 5.537514 7.735897 2.876121 4.827045 6.652683 26 C 4.023112 4.375569 4.426801 11.337443 4.657950 27 C 4.395595 4.489893 5.188313 11.514794 4.783606 28 C 5.476295 5.062864 6.534248 12.830132 5.627389 29 C 6.166331 5.513969 7.205058 13.913452 6.297317 30 C 5.907595 5.417283 6.681980 13.776714 6.202090 31 C 4.903145 4.865985 5.356575 12.553428 5.430094 32 H 2.098292 2.150992 6.361425 9.624991 1.081060 33 H 3.229555 2.145928 6.159721 12.257665 3.146792 34 H 3.250091 5.039151 1.920012 8.151028 4.392818 35 H 5.092197 6.131716 3.316640 10.936962 6.147877 36 H 6.943593 8.962537 3.345271 7.701456 8.240203 37 H 6.911765 9.106987 4.065515 5.629614 8.110719 38 H 8.082812 10.305972 5.830622 3.487281 9.118152 39 H 6.613879 8.678218 4.894424 3.488337 7.476656 40 H 5.131971 7.228354 2.532318 5.640006 6.225976 41 H 4.191119 4.563618 4.939683 10.716586 4.592892 42 H 7.111690 6.237866 8.277680 14.915722 7.120297 43 H 6.701034 6.082455 7.437746 14.683330 6.967164 44 H 3.266041 3.955232 4.073792 10.944622 4.121085 45 H 2.527232 4.182725 2.756286 9.189146 3.751246 46 H 5.641285 6.969479 3.005512 9.657254 6.671793 47 H 6.641868 7.926155 3.474305 10.554155 7.748313 48 H 6.090549 6.952415 4.187079 11.338837 6.994813 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390975 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897788 3.918828 2.562552 1.535152 0.000000 16 C 5.462633 2.976847 2.526394 1.506937 2.481674 17 C 7.239179 4.809161 4.825262 3.916773 4.665032 18 C 6.686430 4.391023 4.275003 3.672853 4.350967 19 C 10.358450 8.947754 8.922413 8.919761 9.277906 20 C 7.391704 5.362251 5.284888 4.937155 5.489355 21 C 8.368485 6.395461 6.521938 6.142967 6.775329 22 C 9.240911 7.469353 7.586070 7.340185 7.892881 23 C 9.242316 7.658063 7.620141 7.538599 7.942884 24 C 8.367713 6.821729 6.596204 6.599912 6.886134 25 C 7.400028 5.630768 5.345106 5.240326 5.575275 26 C 3.313143 2.515600 1.525463 2.537328 2.998003 27 C 3.738798 3.583947 2.536361 3.621038 3.662664 28 C 4.396394 4.719053 3.806065 4.763659 4.651921 29 C 4.696314 5.076546 4.348405 5.118543 5.091879 30 C 4.359085 4.386281 3.844259 4.417086 4.634226 31 C 3.668994 3.103773 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221953 6.637928 7.639037 33 H 1.080374 2.860631 3.598007 4.874940 5.922455 34 H 4.401802 2.664014 1.930566 2.481925 3.077103 35 H 4.909967 2.738149 2.163835 1.091724 2.153313 36 H 8.162076 5.770297 5.884795 4.952560 5.661553 37 H 8.608980 6.547659 6.810596 6.305279 7.047597 38 H 10.072735 8.327300 8.545076 8.269011 8.869968 39 H 8.617733 7.278276 6.938167 7.076294 7.229217 40 H 6.859887 5.149747 4.633975 4.619283 4.804807 41 H 4.034650 3.830460 2.733424 3.865117 3.816602 42 H 5.526348 6.123499 5.431213 6.168418 6.054690 43 H 4.999600 5.062624 4.689743 5.088637 5.344991 44 H 2.720306 1.089660 2.184906 2.813104 4.225158 45 H 3.297644 1.089280 2.176737 2.737706 4.183421 46 H 6.079700 4.222620 2.784057 2.169344 1.091279 47 H 6.848220 4.710756 3.511996 2.171224 1.091846 48 H 5.883999 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027142 2.500934 3.716512 1.399113 22 C 5.973060 4.402207 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452128 2.418944 25 C 4.161033 3.753895 2.487156 3.717377 1.398332 26 C 3.869691 6.254443 5.761920 10.288485 6.767380 27 C 4.877306 7.243274 6.561744 10.530416 7.377860 28 C 6.126845 8.530636 7.910408 11.866050 8.755179 29 C 6.576015 8.989329 8.553948 12.910127 9.549257 30 C 5.870145 8.219071 7.962907 12.722901 9.093106 31 C 4.531450 6.861625 6.611898 11.479275 7.764566 32 H 6.785602 7.984407 7.082575 8.880207 7.163604 33 H 5.739858 7.647319 7.230524 11.274107 8.085490 34 H 2.440657 4.189973 3.175375 7.094633 3.780770 35 H 2.120351 4.267115 4.331994 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820230 2.742040 2.723898 4.581614 2.158308 38 H 6.858800 5.066156 4.644142 2.672956 3.401453 39 H 6.184490 5.870670 4.631903 2.673274 3.401499 40 H 3.784554 4.022153 2.686845 4.590156 2.148075 41 H 4.899757 7.145565 6.290584 9.775119 6.920359 42 H 7.639173 10.054600 9.629476 13.928089 10.619055 43 H 6.510918 8.775415 8.659516 13.611474 9.864681 44 H 3.387588 5.160660 5.010451 9.858890 6.122951 45 H 2.569562 3.956087 3.547206 8.105922 4.479198 46 H 2.769334 4.791492 4.198197 8.597353 5.102170 47 H 2.685136 4.464770 4.392187 9.447923 5.588119 48 H 3.436934 5.698765 5.407204 10.257748 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031849 9.070861 9.025887 7.925284 6.718632 27 C 8.702395 9.609322 9.366053 8.152011 7.069662 28 C 10.082498 10.990737 10.724966 9.489972 8.430678 29 C 10.839087 11.846282 11.706749 10.527134 9.387310 30 C 10.316613 11.422713 11.445229 10.360554 9.133049 31 C 8.963094 10.091967 10.173960 9.140542 7.882394 32 H 7.931756 8.370288 8.093434 7.335492 6.839746 33 H 9.088234 10.046373 10.106965 9.216697 8.168202 34 H 5.105155 5.995842 5.839340 4.726844 3.539172 35 H 6.797049 8.065458 8.393854 7.543036 6.170830 36 H 2.929240 4.246300 5.260325 5.271268 4.275218 37 H 1.083874 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263807 9.056488 8.681609 7.414659 6.433209 42 H 11.915802 12.912257 12.744341 11.544298 10.425927 43 H 11.040887 12.199069 12.305158 11.267158 10.007163 44 H 7.076842 8.229061 8.540024 7.772026 6.543527 45 H 5.409926 6.503122 6.798017 6.086313 4.904978 46 H 6.455292 7.444987 7.325303 6.172259 4.940603 47 H 6.782577 7.941448 8.097220 7.135633 5.821587 48 H 7.837338 8.942410 8.944929 7.837993 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626425 5.613612 6.430588 7.190470 7.201429 33 H 3.165409 3.688460 4.093114 4.082741 3.605973 34 H 3.200432 3.617303 4.999646 5.880574 5.636123 35 H 2.762653 4.037381 4.989131 5.046225 4.094192 36 H 7.308986 8.318927 9.601062 10.029742 9.215661 37 H 8.331543 9.142565 10.508433 11.151105 10.504474 38 H 10.046150 10.630361 12.013525 12.839037 12.368985 39 H 8.149260 8.192034 9.477465 10.607198 10.581998 40 H 5.905043 6.139432 7.478393 8.484713 8.322892 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987934 4.920302 4.975417 4.040127 45 H 3.460999 4.488557 5.708032 6.129170 5.423418 46 H 3.319644 3.649077 4.727871 5.433610 5.217418 47 H 4.007886 4.724294 5.633909 5.957106 5.405102 48 H 2.671975 3.194764 3.927399 4.236598 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466979 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023416 4.980971 0.000000 35 H 2.827891 7.126655 4.780277 3.483904 0.000000 36 H 7.860885 8.795287 8.574492 5.230617 5.211472 37 H 9.129047 8.392839 9.261684 5.632934 6.806450 38 H 11.022815 9.122955 10.880919 7.018044 8.931554 39 H 9.437791 7.382066 9.493352 5.012877 8.081818 40 H 7.130803 6.479214 7.590573 2.756886 5.632936 41 H 3.363414 5.279371 4.251582 3.182732 4.521269 42 H 3.383811 7.968855 4.847089 6.933350 6.052404 43 H 2.132495 7.987224 4.103335 6.554122 4.562691 44 H 2.799977 5.158771 2.678045 3.644732 2.561345 45 H 4.098931 4.602300 3.784087 2.559290 3.028762 46 H 4.242243 7.414982 6.258872 2.653838 3.060114 47 H 4.428868 8.596083 6.840311 3.882040 2.514176 48 H 3.069539 7.887999 5.750282 3.754823 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317012 0.000000 38 H 4.708603 2.455982 0.000000 39 H 6.282679 4.951696 4.298186 0.000000 40 H 4.744356 4.292294 4.950949 2.470224 0.000000 41 H 8.221514 8.815249 10.099887 7.352054 5.457019 42 H 11.091011 12.233361 13.910201 11.583355 9.503073 43 H 9.723143 11.144933 13.113469 11.541434 9.239384 44 H 6.056314 7.087385 9.032899 8.286910 6.107856 45 H 4.864548 5.513120 7.318950 6.656198 4.598791 46 H 5.799051 6.885494 8.468965 6.399516 4.061826 47 H 5.351742 6.963016 8.869577 7.555312 5.164335 48 H 6.691932 8.110872 9.929640 8.105637 5.719855 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478701 5.974521 4.513829 0.000000 45 H 4.571390 7.186930 6.069473 1.770137 0.000000 46 H 3.490854 6.387333 6.050783 4.763305 4.411522 47 H 4.893557 6.870223 5.983303 4.909182 4.829087 48 H 3.557942 5.131665 4.545016 4.417848 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522569055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3448 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3347 934. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000017 0.000000723 0.000000259 2 9 0.000000339 0.000001123 0.000000661 3 9 -0.000000310 0.000000393 -0.000000107 4 8 -0.000000147 -0.000000079 -0.000000065 5 7 0.000000674 -0.000000206 0.000000480 6 7 0.000000737 -0.000000530 0.000000211 7 7 0.000001183 -0.000000442 0.000000479 8 7 -0.000000213 0.000000083 -0.000000216 9 7 -0.000000360 -0.000002184 -0.000001019 10 6 0.000000882 -0.000000805 0.000000300 11 6 0.000000786 -0.000000209 0.000000465 12 6 0.000000504 0.000000196 0.000000348 13 6 0.000000065 0.000000337 0.000000146 14 6 -0.000000150 0.000000679 0.000000167 15 6 -0.000000652 0.000000814 -0.000000075 16 6 -0.000000178 0.000000464 -0.000000032 17 6 -0.000000026 0.000000253 0.000000002 18 6 -0.000000286 -0.000000136 0.000000168 19 6 -0.000000754 -0.000001558 -0.000001262 20 6 -0.000000226 -0.000000485 -0.000000432 21 6 -0.000000060 -0.000000678 -0.000000271 22 6 -0.000000004 -0.000001144 -0.000000562 23 6 -0.000000287 -0.000001385 -0.000000642 24 6 -0.000000527 -0.000001192 -0.000000636 25 6 -0.000000388 -0.000000801 -0.000000538 26 6 0.000000003 0.000000583 0.000000186 27 6 -0.000000227 0.000000392 0.000000135 28 6 -0.000000199 0.000000576 0.000000137 29 6 -0.000000043 0.000000980 0.000000309 30 6 0.000000100 0.000001132 0.000000598 31 6 0.000000283 0.000000856 0.000000446 32 1 0.000000983 -0.000001117 0.000000192 33 1 0.000000940 0.000000217 0.000000639 34 1 -0.000000141 -0.000000099 -0.000000205 35 1 -0.000000005 0.000000932 0.000000380 36 1 -0.000000035 0.000000250 0.000000075 37 1 0.000000054 -0.000000463 -0.000000149 38 1 -0.000000058 -0.000001189 -0.000000553 39 1 -0.000000680 -0.000001371 -0.000000952 40 1 -0.000000533 -0.000000645 -0.000000600 41 1 -0.000000292 0.000000102 -0.000000159 42 1 -0.000000051 0.000001102 0.000000385 43 1 0.000000268 0.000001418 0.000000727 44 1 0.000000654 0.000000447 0.000000596 45 1 0.000000502 0.000000058 0.000000321 46 1 -0.000000756 0.000000559 -0.000000264 47 1 -0.000000745 0.000001047 -0.000000073 48 1 -0.000000637 0.000001003 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002184 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 0.000000315 RMS 0.000000059 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 62 DE= -2.27D-11 DEPred=-4.36D-11 R= 5.21D-01 Trust test= 5.21D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00232 0.00299 0.00390 0.00412 0.00662 Eigenvalues --- 0.00868 0.01011 0.01431 0.01584 0.01638 Eigenvalues --- 0.01821 0.01906 0.02048 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02214 0.02223 0.02231 Eigenvalues --- 0.02238 0.02239 0.02262 0.02263 0.02269 Eigenvalues --- 0.02287 0.02297 0.02305 0.02347 0.02507 Eigenvalues --- 0.02517 0.02539 0.02907 0.03237 0.04390 Eigenvalues --- 0.04716 0.04917 0.05179 0.05436 0.05527 Eigenvalues --- 0.05616 0.06008 0.06652 0.06741 0.07085 Eigenvalues --- 0.07514 0.08409 0.08560 0.09547 0.12795 Eigenvalues --- 0.15194 0.15734 0.15821 0.15976 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16018 0.16083 0.16244 0.17268 0.17429 Eigenvalues --- 0.18789 0.19427 0.21249 0.22027 0.22232 Eigenvalues --- 0.22948 0.23242 0.23285 0.23415 0.23733 Eigenvalues --- 0.24143 0.24607 0.24845 0.24962 0.25002 Eigenvalues --- 0.25226 0.25420 0.25743 0.25980 0.26907 Eigenvalues --- 0.27432 0.29241 0.29599 0.30228 0.30874 Eigenvalues --- 0.32062 0.33044 0.34101 0.34538 0.34649 Eigenvalues --- 0.34712 0.34808 0.34946 0.35117 0.35488 Eigenvalues --- 0.35534 0.35572 0.35595 0.35615 0.35657 Eigenvalues --- 0.35808 0.35960 0.36030 0.36317 0.36389 Eigenvalues --- 0.38629 0.40560 0.40821 0.42507 0.42760 Eigenvalues --- 0.43321 0.43656 0.46088 0.46170 0.46914 Eigenvalues --- 0.47061 0.47280 0.47335 0.47549 0.47830 Eigenvalues --- 0.48325 0.48651 0.49917 0.51395 0.52249 Eigenvalues --- 0.52756 0.53246 0.54014 0.56081 0.60065 Eigenvalues --- 0.64985 0.66975 1.30532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.53314458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32293930D-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 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86277 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.796212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978052 7.926487 6.673672 2 9 0 -1.989279 10.819192 2.821666 3 9 0 2.367771 9.376082 -0.054727 4 8 0 1.084472 8.418431 4.470025 5 7 0 1.125810 11.197535 5.089255 6 7 0 2.143214 10.918555 5.935604 7 7 0 2.702119 12.623078 4.566798 8 7 0 -0.492351 7.381510 6.489980 9 7 0 3.769313 4.254617 11.990051 10 6 0 3.060247 11.796660 5.583646 11 6 0 1.480225 12.213057 4.284096 12 6 0 -0.101849 10.427971 5.115912 13 6 0 -0.055083 9.191367 4.179726 14 6 0 -1.351190 8.339265 4.373891 15 6 0 -1.368937 7.117925 3.443995 16 6 0 -1.478354 7.879587 5.803361 17 6 0 -2.193838 7.228724 8.034186 18 6 0 -0.874532 7.012747 7.765498 19 6 0 2.985394 4.722438 11.278576 20 6 0 0.121020 6.429809 8.682262 21 6 0 -0.114432 6.371395 10.060184 22 6 0 0.818250 5.810063 10.914146 23 6 0 2.013889 5.301802 10.397220 24 6 0 2.264380 5.361776 9.023734 25 6 0 1.322447 5.922286 8.177954 26 6 0 0.069846 9.649359 2.730010 27 6 0 1.179028 9.294924 1.966272 28 6 0 1.283498 9.734334 0.658430 29 6 0 0.320700 10.524798 0.057909 30 6 0 -0.791113 10.885636 0.808370 31 6 0 -0.892906 10.445711 2.114692 32 1 0 4.018775 11.848063 6.080910 33 1 0 0.825205 12.618317 3.526520 34 1 0 0.912723 7.973435 5.323002 35 1 0 -2.207696 8.974771 4.140678 36 1 0 -2.744098 7.002955 8.934806 37 1 0 -1.027492 6.782219 10.475310 38 1 0 0.628937 5.770887 11.980402 39 1 0 3.191624 4.967532 8.624562 40 1 0 1.511184 5.963423 7.112500 41 1 0 1.954044 8.677494 2.399010 42 1 0 0.441075 10.847304 -0.969038 43 1 0 -1.579585 11.502577 0.394506 44 1 0 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6.332746 9.531523 4.986578 5.953498 18 C 2.540040 6.338229 8.789414 4.083355 5.355006 19 C 8.187415 11.551498 12.267096 7.976857 9.148368 20 C 3.984812 7.620146 9.490174 4.756659 6.053967 21 C 4.699691 8.700235 10.839783 6.072693 7.038463 22 C 6.072297 9.922793 11.637598 6.957094 7.940328 23 C 6.758199 10.190974 11.223555 6.760831 7.982659 24 C 6.291553 9.292074 9.926923 5.609954 7.129695 25 C 4.977347 7.977282 8.988796 4.476171 6.116125 26 C 5.273560 2.370001 3.620760 2.360572 3.012962 27 C 6.427561 3.618460 2.346089 2.654422 3.657291 28 C 7.590274 4.070328 1.346323 4.037260 4.668836 29 C 7.835898 3.614004 2.350049 4.948423 5.139573 30 C 6.923947 2.343795 3.605862 4.797149 4.700835 31 C 5.610581 1.356957 4.059864 3.683406 3.672665 32 H 8.042743 6.912161 6.817811 4.792438 3.126631 33 H 6.810477 3.413940 5.071186 4.312362 2.133336 34 H 4.118816 4.772486 5.744959 0.977286 3.239578 35 H 2.847527 2.278022 6.220721 3.355049 4.117370 36 H 2.453645 7.245957 10.610120 6.049445 6.881784 37 H 4.423402 8.706345 11.363873 6.572749 7.289809 38 H 6.768927 10.780671 12.683268 7.976388 8.785403 39 H 7.115216 9.734335 9.769550 5.797324 7.455127 40 H 4.919292 7.364984 7.984305 3.632055 5.624764 41 H 6.569804 4.507250 2.584574 2.261056 3.778094 42 H 8.867504 4.502982 2.590871 5.991393 6.106917 43 H 7.360167 2.554598 4.506152 5.763594 5.427050 44 H 4.183785 2.295728 6.144318 3.359271 2.073751 45 H 3.538203 3.824594 6.766960 2.722090 2.044117 46 H 4.193715 4.642442 5.468647 2.623015 5.181002 47 H 3.433654 4.388221 6.570011 3.939718 5.961096 48 H 4.592911 3.472089 4.882128 3.366829 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432519 0.000000 9 N 9.149240 11.237203 7.628239 0.000000 10 C 1.317532 1.358382 5.738984 9.921048 0.000000 11 C 2.200629 1.319493 5.665759 11.311871 2.087747 12 C 2.439851 3.603090 3.364740 10.017484 3.477202 13 C 3.301333 4.419121 2.967164 9.999934 4.296955 14 C 4.615468 5.900643 2.476435 10.045386 5.733922 15 C 5.743527 6.938363 3.180551 10.374739 6.788691 16 C 4.729542 6.442527 1.300664 8.885580 5.999220 17 C 6.068684 8.067976 2.302818 7.749410 7.380826 18 C 5.264090 7.382407 1.381663 6.857072 6.567251 19 C 8.224870 10.370551 6.488145 1.157403 9.081985 20 C 5.637574 7.871195 2.467399 5.383584 6.858831 21 C 6.541085 8.786000 3.729545 4.825828 7.716960 22 C 7.255212 9.500261 4.874461 3.505105 8.323468 23 C 7.174305 9.384485 5.086546 2.591374 8.151597 24 C 6.358382 8.531260 4.254269 3.505661 7.339982 25 C 5.537553 7.735926 2.876123 4.827044 6.652718 26 C 4.023126 4.375575 4.426802 11.337444 4.657965 27 C 4.395615 4.489894 5.188313 11.514791 4.783625 28 C 5.476317 5.062871 6.534248 12.830129 5.627413 29 C 6.166352 5.513983 7.205057 13.913450 6.297342 30 C 5.907613 5.417301 6.681980 13.776716 6.202113 31 C 4.903159 4.866000 5.356577 12.553431 5.430112 32 H 2.098292 2.150993 6.361422 9.624998 1.081060 33 H 3.229555 2.145928 6.159724 12.257675 3.146792 34 H 3.250096 5.039143 1.920012 8.151028 4.392818 35 H 5.092198 6.131722 3.316641 10.936963 6.147881 36 H 6.943555 8.962509 3.345271 7.701455 8.240164 37 H 6.911699 9.106928 4.065511 5.629614 8.110647 38 H 8.082766 10.305927 5.830619 3.487281 9.118097 39 H 6.613950 8.678274 4.894426 3.488336 7.476725 40 H 5.132045 7.228412 2.532322 5.640006 6.226046 41 H 4.191138 4.563611 4.939683 10.716581 4.592906 42 H 7.111711 6.237882 8.277679 14.915719 7.120324 43 H 6.701051 6.082477 7.437747 14.683334 6.967188 44 H 3.266038 3.955235 4.073806 10.944646 4.121083 45 H 2.527226 4.182724 2.756299 9.189172 3.751242 46 H 5.641288 6.969473 3.005500 9.657229 6.671794 47 H 6.641868 7.926155 3.474294 10.554132 7.748314 48 H 6.090556 6.952416 4.187071 11.338817 6.994821 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390970 1.551715 0.000000 14 C 4.799088 2.544433 1.563225 0.000000 15 C 5.897784 3.918829 2.562552 1.535152 0.000000 16 C 5.462630 2.976846 2.526393 1.506937 2.481674 17 C 7.239164 4.809150 4.825257 3.916773 4.665039 18 C 6.686424 4.391025 4.275002 3.672852 4.350963 19 C 10.358459 8.947771 8.922416 8.919757 9.277889 20 C 7.391703 5.362259 5.284889 4.937153 5.489345 21 C 8.368461 6.395451 6.521929 6.142964 6.775326 22 C 9.240894 7.469349 7.586063 7.340182 7.892873 23 C 9.242323 7.658079 7.620144 7.538596 7.942868 24 C 8.367743 6.821762 6.596218 6.599911 6.886112 25 C 7.400056 5.630801 5.345120 5.240326 5.575255 26 C 3.313140 2.515600 1.525463 2.537328 2.998003 27 C 3.738787 3.583946 2.536362 3.621038 3.662665 28 C 4.396387 4.719053 3.806065 4.763659 4.651922 29 C 4.696314 5.076546 4.348405 5.118542 5.091879 30 C 4.359093 4.386281 3.844259 4.417085 4.634226 31 C 3.669002 3.103773 2.557281 3.122678 3.614942 32 H 3.131454 4.464015 5.221959 6.637929 7.639042 33 H 1.080374 2.860631 3.597996 4.874938 5.922447 34 H 4.401793 2.664017 1.930566 2.481923 3.077098 35 H 4.909972 2.738150 2.163835 1.091723 2.153313 36 H 8.162057 5.770283 5.884788 4.952561 5.661562 37 H 8.608936 6.547631 6.810576 6.305274 7.047600 38 H 10.072704 8.327286 8.545064 8.269006 8.869963 39 H 8.617782 7.278323 6.938188 7.076294 7.229189 40 H 6.859939 5.149799 4.634003 4.619284 4.804779 41 H 4.034632 3.830460 2.733424 3.865117 3.816602 42 H 5.526349 6.123498 5.431213 6.168417 6.054690 43 H 4.999613 5.062624 4.689743 5.088636 5.344991 44 H 2.720311 1.089660 2.184907 2.813109 4.225162 45 H 3.297646 1.089280 2.176737 2.737704 4.183420 46 H 6.079691 4.222620 2.784056 2.169344 1.091279 47 H 6.848218 4.710756 3.511996 2.171224 1.091846 48 H 5.883996 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717569 3.027145 2.500934 3.716512 1.399113 22 C 5.973059 4.402209 3.771730 2.451989 2.418992 23 C 6.320148 5.196337 4.265709 1.433971 2.792209 24 C 5.542402 4.933600 3.763195 2.452127 2.418944 25 C 4.161034 3.753892 2.487156 3.717376 1.398332 26 C 3.869690 6.254440 5.761918 10.288486 6.767379 27 C 4.877306 7.243271 6.561742 10.530413 7.377858 28 C 6.126845 8.530634 7.910407 11.866046 8.755177 29 C 6.576014 8.989327 8.553947 12.910126 9.549255 30 C 5.870143 8.219067 7.962905 12.722902 9.093105 31 C 4.531448 6.861620 6.611897 11.479278 7.764566 32 H 6.785592 7.984369 7.082554 8.880210 7.163589 33 H 5.739857 7.647312 7.230522 11.274117 8.085492 34 H 2.440656 4.189968 3.175372 7.094633 3.780768 35 H 2.120351 4.267116 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820227 2.742046 2.723898 4.581614 2.158307 38 H 6.858798 5.066159 4.644142 2.672956 3.401453 39 H 6.184491 5.870667 4.631903 2.673274 3.401499 40 H 3.784556 4.022148 2.686844 4.590156 2.148075 41 H 4.899757 7.145563 6.290582 9.775114 6.920356 42 H 7.639172 10.054598 9.629474 13.928087 10.619054 43 H 6.510916 8.775411 8.659515 13.611477 9.864681 44 H 3.387592 5.160655 5.010458 9.858912 6.122964 45 H 2.569558 3.956070 3.547208 8.105946 4.479210 46 H 2.769334 4.791498 4.198192 8.597330 5.102157 47 H 2.685138 4.464782 4.392184 9.447901 5.588108 48 H 3.436934 5.698772 5.407201 10.257730 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031840 9.070853 9.025888 7.925295 6.718644 27 C 8.702383 9.609311 9.366050 8.152019 7.069671 28 C 10.082487 10.990726 10.724963 9.489979 8.430686 29 C 10.839077 11.846272 11.706747 10.527141 9.387318 30 C 10.316605 11.422706 11.445230 10.360564 9.133059 31 C 8.963086 10.091961 10.173963 9.140553 7.882405 32 H 7.931703 8.370243 8.093431 7.335532 6.839781 33 H 9.088219 10.046362 10.106972 9.216722 8.168226 34 H 5.105142 5.995832 5.839339 4.726855 3.539186 35 H 6.797049 8.065457 8.393855 7.543039 6.170833 36 H 2.929246 4.246304 5.260324 5.271264 4.275214 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082824 41 H 8.263793 9.056475 8.681604 7.414665 6.433217 42 H 11.915792 12.912247 12.744339 11.544304 10.425934 43 H 11.040880 12.199064 12.305160 11.267168 10.007173 44 H 7.076839 8.229064 8.540044 7.772061 6.543561 45 H 5.409918 6.503122 6.798039 6.086354 4.905019 46 H 6.455285 7.444975 7.325282 6.172231 4.940577 47 H 6.782578 7.941443 8.097201 7.135603 5.821557 48 H 7.837333 8.942401 8.944913 7.837972 6.554835 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626444 5.613638 6.430621 7.190503 7.201456 33 H 3.165393 3.688429 4.093083 4.082721 3.605968 34 H 3.200432 3.617303 4.999647 5.880573 5.636122 35 H 2.762652 4.037380 4.989130 5.046223 4.094190 36 H 7.308982 8.318924 9.601060 10.029739 9.215657 37 H 8.331525 9.142545 10.508415 11.151088 10.504458 38 H 10.046137 10.630344 12.013509 12.839023 12.368973 39 H 8.149278 8.192050 9.477479 10.607212 10.582014 40 H 5.905065 6.139453 7.478411 8.484730 8.322909 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739872 3.987931 4.920298 4.975412 4.040123 45 H 3.460999 4.488558 5.708033 6.129169 5.423416 46 H 3.319644 3.649078 4.727873 5.433611 5.217419 47 H 4.007886 4.724294 5.633910 5.957106 5.405101 48 H 2.671975 3.194763 3.927399 4.236598 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.467000 0.000000 33 H 3.108919 4.161381 0.000000 34 H 4.434602 5.023418 4.980958 0.000000 35 H 2.827889 7.126658 4.780283 3.483903 0.000000 36 H 7.860880 8.795240 8.574484 5.230611 5.211473 37 H 9.129031 8.392755 9.261652 5.632913 6.806448 38 H 11.022804 9.122887 10.880898 7.018029 8.931553 39 H 9.437808 7.382144 9.493392 5.012898 8.081822 40 H 7.130823 6.479289 7.590615 2.756920 5.632940 41 H 3.363413 5.279395 4.251546 3.182731 4.521268 42 H 3.383811 7.968892 4.847070 6.933350 6.052402 43 H 2.132495 7.987252 4.103340 6.554122 4.562689 44 H 2.799975 5.158769 2.678054 3.644736 2.561351 45 H 4.098929 4.602294 3.784092 2.559297 3.028759 46 H 4.242244 7.414986 6.258857 2.653831 3.060114 47 H 4.428867 8.596085 6.840307 3.882034 2.514176 48 H 3.069539 7.888010 5.750272 3.754818 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317027 0.000000 38 H 4.708610 2.455983 0.000000 39 H 6.282674 4.951696 4.298186 0.000000 40 H 4.744349 4.292294 4.950949 2.470225 0.000000 41 H 8.221511 8.815228 10.099868 7.352069 5.457041 42 H 11.091009 12.233344 13.910187 11.583368 9.503088 43 H 9.723138 11.144918 13.113460 11.541450 9.239401 44 H 6.056306 7.087365 9.032893 8.286956 6.107904 45 H 4.864528 5.513090 7.318940 6.656253 4.598850 46 H 5.799060 6.885494 8.468956 6.399481 4.061789 47 H 5.351757 6.963029 8.869577 7.555272 5.164292 48 H 6.691941 8.110873 9.929634 8.105611 5.719830 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478697 5.974516 4.513826 0.000000 45 H 4.571392 7.186929 6.069470 1.770137 0.000000 46 H 3.490855 6.387335 6.050784 4.763307 4.411521 47 H 4.893557 6.870223 5.983302 4.909187 4.829085 48 H 3.557941 5.131666 4.545016 4.417851 4.744985 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 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 3121.4522750594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000002 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 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1693. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2439 618. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000346 0.000000752 0.000000365 2 9 0.000000471 0.000001123 0.000000582 3 9 -0.000000140 0.000000320 -0.000000222 4 8 0.000000047 -0.000000171 -0.000000130 5 7 0.000000661 0.000000270 0.000000142 6 7 0.000000802 -0.000000546 0.000000617 7 7 0.000000960 -0.000000238 0.000000642 8 7 -0.000000485 0.000000369 -0.000000305 9 7 -0.000000551 -0.000002030 -0.000001199 10 6 0.000001008 -0.000001131 -0.000000116 11 6 0.000000794 -0.000000431 0.000000617 12 6 0.000000571 -0.000000149 0.000000280 13 6 -0.000000357 0.000000565 0.000000120 14 6 -0.000000166 0.000000703 0.000000165 15 6 -0.000000664 0.000000919 0.000000017 16 6 0.000000652 0.000000096 0.000000274 17 6 -0.000000208 0.000000209 -0.000000077 18 6 -0.000000100 -0.000000042 -0.000000161 19 6 -0.000000306 -0.000001865 -0.000000846 20 6 -0.000000256 -0.000000502 -0.000000297 21 6 -0.000000151 -0.000000680 -0.000000361 22 6 -0.000000111 -0.000001158 -0.000000580 23 6 -0.000000396 -0.000001303 -0.000000718 24 6 -0.000000493 -0.000001107 -0.000000750 25 6 -0.000000364 -0.000000762 -0.000000610 26 6 0.000000054 0.000000509 0.000000314 27 6 0.000000063 0.000000328 -0.000000149 28 6 -0.000000635 0.000000704 0.000000471 29 6 0.000000099 0.000000922 0.000000244 30 6 0.000000288 0.000001114 0.000000442 31 6 -0.000000085 0.000001034 0.000000608 32 1 0.000001016 -0.000001131 0.000000165 33 1 0.000000946 0.000000279 0.000000727 34 1 -0.000000189 -0.000000208 -0.000000108 35 1 -0.000000026 0.000000982 0.000000368 36 1 -0.000000041 0.000000235 0.000000090 37 1 0.000000040 -0.000000552 -0.000000153 38 1 -0.000000092 -0.000001255 -0.000000497 39 1 -0.000000629 -0.000001308 -0.000000942 40 1 -0.000000515 -0.000000572 -0.000000577 41 1 -0.000000302 0.000000081 -0.000000183 42 1 -0.000000085 0.000001100 0.000000444 43 1 0.000000261 0.000001434 0.000000756 44 1 0.000000608 0.000000481 0.000000517 45 1 0.000000497 0.000000079 0.000000395 46 1 -0.000000743 0.000000526 -0.000000264 47 1 -0.000000763 0.000001020 -0.000000077 48 1 -0.000000641 0.000000986 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 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 0.000000434 RMS 0.000000102 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= -7.73D-12 DEPred=-1.80D-11 R= 4.30D-01 Trust test= 4.30D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00231 0.00248 0.00307 0.00411 0.00725 Eigenvalues --- 0.00864 0.01021 0.01473 0.01553 0.01647 Eigenvalues --- 0.01821 0.01906 0.02035 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02265 0.02271 Eigenvalues --- 0.02290 0.02297 0.02302 0.02354 0.02489 Eigenvalues --- 0.02521 0.02543 0.02914 0.03240 0.04387 Eigenvalues --- 0.04733 0.04971 0.05196 0.05441 0.05533 Eigenvalues --- 0.05614 0.06003 0.06744 0.06875 0.07221 Eigenvalues --- 0.07441 0.08440 0.08550 0.09537 0.12762 Eigenvalues --- 0.15319 0.15753 0.15839 0.15975 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16019 0.16083 0.16263 0.17301 0.17602 Eigenvalues --- 0.18791 0.19458 0.21228 0.22025 0.22277 Eigenvalues --- 0.22703 0.23048 0.23351 0.23428 0.23710 Eigenvalues --- 0.24149 0.24561 0.24824 0.24968 0.24998 Eigenvalues --- 0.25211 0.25539 0.25769 0.26006 0.27064 Eigenvalues --- 0.27549 0.29369 0.29617 0.30261 0.30803 Eigenvalues --- 0.32125 0.33039 0.34110 0.34542 0.34661 Eigenvalues --- 0.34715 0.34812 0.34952 0.35116 0.35489 Eigenvalues --- 0.35535 0.35572 0.35596 0.35619 0.35657 Eigenvalues --- 0.35809 0.35958 0.36036 0.36320 0.36401 Eigenvalues --- 0.38689 0.40586 0.40669 0.42492 0.42769 Eigenvalues --- 0.43357 0.43806 0.46092 0.46233 0.46905 Eigenvalues --- 0.47068 0.47284 0.47349 0.47534 0.47798 Eigenvalues --- 0.48377 0.48648 0.49954 0.51401 0.52256 Eigenvalues --- 0.52774 0.53172 0.54008 0.56142 0.60071 Eigenvalues --- 0.65371 0.67025 1.30542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.35117619D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33332 0.66668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 0.00000 0.00000 0.00000 0.00000 3.27786 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 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D98 -3.13391 -0.00000 0.00000 -0.00000 0.00000 -3.13391 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 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D105 -0.01162 0.00000 0.00000 -0.00000 0.00000 -0.01162 D106 3.12679 -0.00000 0.00000 -0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.954493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926471 6.673666 2 9 0 -1.989272 10.819202 2.821673 3 9 0 2.367765 9.376077 -0.054731 4 8 0 1.084470 8.418421 4.470020 5 7 0 1.125817 11.197529 5.089253 6 7 0 2.143232 10.918539 5.935587 7 7 0 2.702123 12.623074 4.566790 8 7 0 -0.492352 7.381513 6.489982 9 7 0 3.769316 4.254639 11.990062 10 6 0 3.060262 11.796644 5.583625 11 6 0 1.480225 12.213058 4.284099 12 6 0 -0.101841 10.427965 5.115915 13 6 0 -0.055082 9.191364 4.179726 14 6 0 -1.351192 8.339266 4.373892 15 6 0 -1.368948 7.117930 3.443993 16 6 0 -1.478355 7.879584 5.803361 17 6 0 -2.193844 7.228708 8.034180 18 6 0 -0.874535 7.012742 7.765497 19 6 0 2.985396 4.722454 11.278585 20 6 0 0.121018 6.429809 8.682264 21 6 0 -0.114446 6.371376 10.060182 22 6 0 0.818238 5.810050 10.914147 23 6 0 2.013889 5.301813 10.397227 24 6 0 2.264392 5.361806 9.023743 25 6 0 1.322457 5.922310 8.177961 26 6 0 0.069846 9.649358 2.730011 27 6 0 1.179025 9.294920 1.966270 28 6 0 1.283495 9.734333 0.658430 29 6 0 0.320700 10.524802 0.057911 30 6 0 -0.791110 10.885645 0.808375 31 6 0 -0.892902 10.445717 2.114697 32 1 0 4.018797 11.848041 6.080877 33 1 0 0.825195 12.618328 3.526537 34 1 0 0.912722 7.973428 5.322999 35 1 0 -2.207696 8.974777 4.140683 36 1 0 -2.744105 7.002932 8.934797 37 1 0 -1.027515 6.782181 10.475305 38 1 0 0.628916 5.770858 11.980400 39 1 0 3.191646 4.967581 8.624575 40 1 0 1.511203 5.963461 7.112509 41 1 0 1.954039 8.677485 2.399005 42 1 0 0.441075 10.847310 -0.969035 43 1 0 -1.579579 11.502591 0.394514 44 1 0 -0.929770 11.081057 4.841389 45 1 0 -0.240024 10.104703 6.146904 46 1 0 -0.486821 6.499188 3.616908 47 1 0 -2.259930 6.514095 3.627462 48 1 0 -1.377240 7.427874 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917666 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647817 4.234228 4.799721 0.000000 5 N 5.481969 3.871541 5.596489 2.847561 0.000000 6 N 5.977026 5.175318 6.189791 3.085361 1.352498 7 N 7.665603 5.320580 5.658024 4.506137 2.188581 8 N 2.551363 5.245471 7.415647 2.764379 4.375213 9 N 9.342027 12.661523 13.163225 9.005360 10.139673 10 C 7.254498 5.837942 6.174930 4.068939 2.084567 11 C 6.630320 4.014839 5.259433 3.819746 1.343568 12 C 4.117849 2.996499 5.825891 2.421318 1.449167 13 C 4.045180 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994430 5.875229 2.438843 3.849283 15 C 3.697805 3.804142 5.594937 2.960281 5.057060 16 C 1.734571 4.218157 7.165848 2.938744 4.277899 17 C 1.718390 6.332750 9.531524 4.986581 5.953511 18 C 2.540040 6.338230 8.789415 4.083357 5.355010 19 C 8.187416 11.551494 12.267099 7.976857 9.148358 20 C 3.984812 7.620145 9.490176 4.756660 6.053966 21 C 4.699691 8.700238 10.839791 6.072702 7.038476 22 C 6.072296 9.922795 11.637606 6.957101 7.940336 23 C 6.758200 10.190971 11.223559 6.760831 7.982652 24 C 6.291554 9.292066 9.926920 5.609947 7.129672 25 C 4.977348 7.977275 8.988792 4.476163 6.116103 26 C 5.273564 2.370001 3.620760 2.360572 3.012960 27 C 6.427563 3.618460 2.346089 2.654422 3.657290 28 C 7.590274 4.070328 1.346323 4.037259 4.668833 29 C 7.835901 3.614004 2.350049 4.948423 5.139569 30 C 6.923951 2.343795 3.605862 4.797149 4.700829 31 C 5.610586 1.356957 4.059864 3.683406 3.672660 32 H 8.042767 6.912150 6.817785 4.792435 3.126631 33 H 6.810483 3.413929 5.071212 4.312378 2.133336 34 H 4.118820 4.772487 5.744959 0.977286 3.239580 35 H 2.847526 2.278025 6.220722 3.355049 4.117368 36 H 2.453645 7.245963 10.610120 6.049449 6.881799 37 H 4.423401 8.706354 11.363885 6.572763 7.289836 38 H 6.768926 10.780675 12.683280 7.976398 8.785419 39 H 7.115217 9.734323 9.769543 5.797311 7.455092 40 H 4.919294 7.364972 7.984295 3.632035 5.624727 41 H 6.569805 4.507250 2.584573 2.261055 3.778096 42 H 8.867506 4.502982 2.590871 5.991393 6.106913 43 H 7.360171 2.554598 4.506152 5.763594 5.427044 44 H 4.183794 2.295728 6.144321 3.359272 2.073750 45 H 3.538220 3.824596 6.766959 2.722090 2.044118 46 H 4.193706 4.642443 5.468646 2.623015 5.181005 47 H 3.433638 4.388222 6.570011 3.939717 5.961097 48 H 4.592902 3.472089 4.882129 3.366829 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432519 0.000000 9 N 9.149228 11.237196 7.628239 0.000000 10 C 1.317532 1.358383 5.738984 9.921040 0.000000 11 C 2.200630 1.319493 5.665757 11.311862 2.087747 12 C 2.439852 3.603090 3.364733 10.017470 3.477202 13 C 3.301328 4.419122 2.967162 9.999931 4.296952 14 C 4.615467 5.900642 2.476436 10.045388 5.733921 15 C 5.743524 6.938364 3.180558 10.374752 6.788689 16 C 4.729547 6.442530 1.300663 8.885581 5.999224 17 C 6.068704 8.067991 2.302818 7.749410 7.380847 18 C 5.264099 7.382414 1.381663 6.857072 6.567261 19 C 8.224860 10.370546 6.488146 1.157403 9.081979 20 C 5.637577 7.871198 2.467400 5.383584 6.858837 21 C 6.541107 8.786020 3.729547 4.825828 7.716986 22 C 7.255228 9.500277 4.874462 3.505105 8.323489 23 C 7.174299 9.384483 5.086546 2.591374 8.151594 24 C 6.358354 8.531240 4.254268 3.505661 7.339957 25 C 5.537528 7.735908 2.876122 4.827044 6.652695 26 C 4.023116 4.375571 4.426801 11.337443 4.657954 27 C 4.395601 4.489893 5.188313 11.514792 4.783611 28 C 5.476302 5.062866 6.534248 12.830130 5.627396 29 C 6.166338 5.513973 7.205058 13.913451 6.297324 30 C 5.907601 5.417289 6.681980 13.776714 6.202096 31 C 4.903149 4.865989 5.356576 12.553428 5.430099 32 H 2.098292 2.150992 6.361423 9.624991 1.081060 33 H 3.229555 2.145928 6.159721 12.257667 3.146792 34 H 3.250092 5.039149 1.920012 8.151028 4.392817 35 H 5.092197 6.131718 3.316641 10.936962 6.147878 36 H 6.943580 8.962527 3.345271 7.701455 8.240189 37 H 6.911739 9.106964 4.065513 5.629613 8.110691 38 H 8.082792 10.305953 5.830621 3.487281 9.118129 39 H 6.613904 8.678238 4.894425 3.488336 7.476680 40 H 5.131998 7.228376 2.532320 5.640006 6.226002 41 H 4.191125 4.563616 4.939683 10.716584 4.592895 42 H 7.111696 6.237871 8.277680 14.915720 7.120304 43 H 6.701039 6.082462 7.437746 14.683331 6.967171 44 H 3.266040 3.955233 4.073796 10.944629 4.121084 45 H 2.527230 4.182724 2.756290 9.189154 3.751245 46 H 5.641286 6.969477 3.005509 9.657246 6.671793 47 H 6.641868 7.926155 3.474301 10.554148 7.748313 48 H 6.090552 6.952415 4.187077 11.338830 6.994815 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897787 3.918828 2.562552 1.535152 0.000000 16 C 5.462632 2.976847 2.526393 1.506937 2.481674 17 C 7.239174 4.809157 4.825260 3.916773 4.665034 18 C 6.686427 4.391023 4.275003 3.672853 4.350966 19 C 10.358451 8.947758 8.922413 8.919759 9.277901 20 C 7.391702 5.362253 5.284888 4.937154 5.489352 21 C 8.368474 6.395456 6.521934 6.142966 6.775329 22 C 9.240903 7.469350 7.586067 7.340184 7.892879 23 C 9.242317 7.658068 7.620142 7.538598 7.942879 24 C 8.367723 6.821740 6.596209 6.599911 6.886127 25 C 7.400038 5.630779 5.345111 5.240326 5.575269 26 C 3.313142 2.515600 1.525463 2.537328 2.998004 27 C 3.738794 3.583946 2.536361 3.621038 3.662665 28 C 4.396392 4.719053 3.806065 4.763659 4.651922 29 C 4.696314 5.076546 4.348405 5.118543 5.091880 30 C 4.359087 4.386281 3.844259 4.417086 4.634226 31 C 3.668996 3.103772 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221954 6.637927 7.639038 33 H 1.080374 2.860631 3.598003 4.874940 5.922453 34 H 4.401799 2.664015 1.930566 2.481924 3.077102 35 H 4.909969 2.738149 2.163835 1.091724 2.153313 36 H 8.162069 5.770292 5.884792 4.952560 5.661556 37 H 8.608962 6.547647 6.810588 6.305277 7.047599 38 H 10.072721 8.327293 8.545071 8.269009 8.869967 39 H 8.617751 7.278293 6.938175 7.076294 7.229208 40 H 6.859907 5.149766 4.633986 4.619284 4.804797 41 H 4.034644 3.830460 2.733424 3.865117 3.816603 42 H 5.526348 6.123498 5.431213 6.168418 6.054691 43 H 4.999603 5.062623 4.689743 5.088637 5.344992 44 H 2.720307 1.089660 2.184906 2.813106 4.225158 45 H 3.297644 1.089280 2.176737 2.737705 4.183421 46 H 6.079697 4.222620 2.784057 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027144 2.500934 3.716512 1.399113 22 C 5.973060 4.402208 3.771730 2.451989 2.418992 23 C 6.320148 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933601 3.763195 2.452127 2.418944 25 C 4.161033 3.753894 2.487156 3.717376 1.398332 26 C 3.869691 6.254442 5.761919 10.288485 6.767379 27 C 4.877306 7.243273 6.561743 10.530414 7.377859 28 C 6.126845 8.530635 7.910408 11.866048 8.755178 29 C 6.576015 8.989329 8.553948 12.910126 9.549256 30 C 5.870144 8.219070 7.962906 12.722901 9.093106 31 C 4.531450 6.861624 6.611898 11.479276 7.764566 32 H 6.785598 7.984393 7.082567 8.880206 7.163598 33 H 5.739857 7.647317 7.230523 11.274109 8.085490 34 H 2.440656 4.189972 3.175374 7.094633 3.780769 35 H 2.120350 4.267115 4.331995 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820229 2.742043 2.723898 4.581614 2.158307 38 H 6.858799 5.066157 4.644142 2.672956 3.401453 39 H 6.184490 5.870669 4.631903 2.673274 3.401499 40 H 3.784555 4.022151 2.686844 4.590156 2.148075 41 H 4.899757 7.145564 6.290584 9.775117 6.920358 42 H 7.639173 10.054599 9.629475 13.928088 10.619055 43 H 6.510918 8.775414 8.659516 13.611475 9.864681 44 H 3.387589 5.160658 5.010453 9.858896 6.122955 45 H 2.569560 3.956080 3.547206 8.105929 4.479202 46 H 2.769334 4.791494 4.198196 8.597346 5.102167 47 H 2.685137 4.464774 4.392186 9.447915 5.588116 48 H 3.436934 5.698768 5.407203 10.257742 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031845 9.070858 9.025887 7.925288 6.718637 27 C 8.702390 9.609318 9.366052 8.152014 7.069665 28 C 10.082493 10.990733 10.724965 9.489975 8.430681 29 C 10.839083 11.846278 11.706748 10.527137 9.387314 30 C 10.316610 11.422710 11.445229 10.360558 9.133053 31 C 8.963090 10.091964 10.173961 9.140546 7.882398 32 H 7.931735 8.370270 8.093431 7.335505 6.839758 33 H 9.088227 10.046367 10.106966 9.216706 8.168211 34 H 5.105150 5.995838 5.839339 4.726848 3.539177 35 H 6.797049 8.065457 8.393854 7.543037 6.170831 36 H 2.929243 4.246302 5.260325 5.271266 4.275216 37 H 1.083875 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263801 9.056483 8.681607 7.414661 6.433212 42 H 11.915798 12.912253 12.744340 11.544300 10.425929 43 H 11.040884 12.199067 12.305158 11.267162 10.007167 44 H 7.076839 8.229061 8.540030 7.772038 6.543539 45 H 5.409922 6.503121 6.798023 6.086327 4.904993 46 H 6.455291 7.444984 7.325297 6.172250 4.940595 47 H 6.782578 7.941447 8.097214 7.135623 5.821577 48 H 7.837337 8.942408 8.944924 7.837986 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626431 5.613619 6.430597 7.190480 7.201437 33 H 3.165404 3.688451 4.093105 4.082735 3.605972 34 H 3.200432 3.617303 4.999646 5.880574 5.636123 35 H 2.762653 4.037381 4.989131 5.046225 4.094192 36 H 7.308985 8.318926 9.601061 10.029741 9.215660 37 H 8.331535 9.142557 10.508426 11.151098 10.504468 38 H 10.046144 10.630354 12.013518 12.839031 12.368980 39 H 8.149267 8.192040 9.477470 10.607203 10.582004 40 H 5.905051 6.139441 7.478400 8.484720 8.322899 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987933 4.920300 4.975415 4.040125 45 H 3.460999 4.488557 5.708032 6.129170 5.423417 46 H 3.319644 3.649077 4.727872 5.433610 5.217419 47 H 4.007886 4.724294 5.633910 5.957107 5.405102 48 H 2.671976 3.194764 3.927400 4.236599 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466985 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023416 4.980967 0.000000 35 H 2.827891 7.126656 4.780279 3.483903 0.000000 36 H 7.860883 8.795271 8.574489 5.230615 5.211472 37 H 9.129041 8.392807 9.261670 5.632926 6.806449 38 H 11.022810 9.122928 10.880909 7.018038 8.931553 39 H 9.437797 7.382093 9.493367 5.012885 8.081819 40 H 7.130811 6.479241 7.590590 2.756899 5.632938 41 H 3.363414 5.279378 4.251571 3.182731 4.521269 42 H 3.383811 7.968866 4.847083 6.933350 6.052404 43 H 2.132495 7.987232 4.103337 6.554122 4.562691 44 H 2.799976 5.158770 2.678048 3.644733 2.561347 45 H 4.098931 4.602298 3.784088 2.559293 3.028760 46 H 4.242244 7.414982 6.258868 2.653836 3.060114 47 H 4.428868 8.596083 6.840310 3.882038 2.514176 48 H 3.069539 7.888003 5.750279 3.754822 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317019 0.000000 38 H 4.708606 2.455982 0.000000 39 H 6.282677 4.951696 4.298186 0.000000 40 H 4.744353 4.292294 4.950949 2.470224 0.000000 41 H 8.221513 8.815241 10.099880 7.352060 5.457028 42 H 11.091011 12.233355 13.910195 11.583360 9.503079 43 H 9.723142 11.144927 13.113465 11.541440 9.239391 44 H 6.056311 7.087376 9.032895 8.286926 6.107873 45 H 4.864541 5.513108 7.318945 6.656218 4.598813 46 H 5.799055 6.885495 8.468963 6.399505 4.061813 47 H 5.351747 6.963022 8.869578 7.555298 5.164320 48 H 6.691935 8.110873 9.929638 8.105629 5.719847 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478700 5.974519 4.513827 0.000000 45 H 4.571391 7.186929 6.069471 1.770137 0.000000 46 H 3.490855 6.387334 6.050784 4.763305 4.411522 47 H 4.893558 6.870224 5.983303 4.909184 4.829086 48 H 3.557942 5.131666 4.545017 4.417849 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523223805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1365 732. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000737 0.000000287 2 9 0.000000359 0.000001112 0.000000650 3 9 -0.000000317 0.000000392 -0.000000097 4 8 -0.000000100 -0.000000059 -0.000000108 5 7 0.000000678 -0.000000127 0.000000379 6 7 0.000000738 -0.000000577 0.000000291 7 7 0.000001075 -0.000000518 0.000000472 8 7 -0.000000242 0.000000079 -0.000000165 9 7 -0.000000578 -0.000002051 -0.000001219 10 6 0.000000910 -0.000000746 0.000000241 11 6 0.000000871 -0.000000171 0.000000509 12 6 0.000000532 0.000000171 0.000000356 13 6 -0.000000012 0.000000318 0.000000181 14 6 -0.000000159 0.000000691 0.000000141 15 6 -0.000000651 0.000000829 -0.000000061 16 6 -0.000000020 0.000000376 0.000000104 17 6 -0.000000053 0.000000252 0.000000019 18 6 -0.000000194 -0.000000084 -0.000000046 19 6 -0.000000116 -0.000001942 -0.000000678 20 6 -0.000000233 -0.000000502 -0.000000346 21 6 -0.000000115 -0.000000636 -0.000000379 22 6 -0.000000316 -0.000001005 -0.000000475 23 6 -0.000000443 -0.000001291 -0.000000806 24 6 -0.000000490 -0.000001164 -0.000000970 25 6 -0.000000467 -0.000000758 -0.000000584 26 6 0.000000029 0.000000559 0.000000219 27 6 -0.000000136 0.000000374 0.000000036 28 6 -0.000000259 0.000000605 0.000000151 29 6 -0.000000012 0.000000951 0.000000332 30 6 0.000000154 0.000001122 0.000000540 31 6 0.000000149 0.000000935 0.000000459 32 1 0.000000988 -0.000001130 0.000000195 33 1 0.000000943 0.000000210 0.000000659 34 1 -0.000000176 -0.000000132 -0.000000156 35 1 -0.000000011 0.000000947 0.000000364 36 1 -0.000000037 0.000000252 0.000000073 37 1 0.000000088 -0.000000487 -0.000000153 38 1 -0.000000041 -0.000001213 -0.000000479 39 1 -0.000000625 -0.000001392 -0.000000938 40 1 -0.000000531 -0.000000643 -0.000000565 41 1 -0.000000290 0.000000096 -0.000000149 42 1 -0.000000056 0.000001098 0.000000401 43 1 0.000000269 0.000001417 0.000000736 44 1 0.000000634 0.000000458 0.000000579 45 1 0.000000496 0.000000044 0.000000344 46 1 -0.000000750 0.000000551 -0.000000261 47 1 -0.000000749 0.000001045 -0.000000073 48 1 -0.000000638 0.000001005 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 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 0.000000307 RMS 0.000000050 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= -3.32D-11 DEPred=-3.95D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00387 0.00414 0.00641 Eigenvalues --- 0.00867 0.01009 0.01442 0.01586 0.01639 Eigenvalues --- 0.01821 0.01906 0.02046 0.02119 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02231 Eigenvalues --- 0.02238 0.02239 0.02262 0.02263 0.02269 Eigenvalues --- 0.02286 0.02297 0.02305 0.02347 0.02509 Eigenvalues --- 0.02519 0.02539 0.02908 0.03239 0.04395 Eigenvalues --- 0.04720 0.04909 0.05176 0.05440 0.05528 Eigenvalues --- 0.05618 0.06006 0.06680 0.06740 0.07087 Eigenvalues --- 0.07563 0.08410 0.08560 0.09548 0.12806 Eigenvalues --- 0.15196 0.15769 0.15824 0.15979 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16018 0.16085 0.16260 0.17262 0.17419 Eigenvalues --- 0.18792 0.19439 0.21243 0.22028 0.22253 Eigenvalues --- 0.22964 0.23250 0.23348 0.23432 0.23739 Eigenvalues --- 0.24140 0.24601 0.24835 0.24966 0.25002 Eigenvalues --- 0.25224 0.25525 0.25751 0.26029 0.26941 Eigenvalues --- 0.27408 0.29265 0.29612 0.30244 0.30852 Eigenvalues --- 0.32053 0.33040 0.34095 0.34538 0.34652 Eigenvalues --- 0.34713 0.34807 0.34946 0.35116 0.35486 Eigenvalues --- 0.35534 0.35571 0.35594 0.35616 0.35658 Eigenvalues --- 0.35806 0.35957 0.36030 0.36315 0.36391 Eigenvalues --- 0.38703 0.40546 0.40965 0.42477 0.42771 Eigenvalues --- 0.43335 0.43728 0.46086 0.46198 0.46921 Eigenvalues --- 0.47054 0.47279 0.47385 0.47530 0.47851 Eigenvalues --- 0.48332 0.48648 0.49988 0.51476 0.52256 Eigenvalues --- 0.52780 0.53228 0.54014 0.56162 0.60088 Eigenvalues --- 0.65249 0.66987 1.30572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.49056706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32025465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86277 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15748 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 -0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11454 -0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27101 -0.00000 0.00000 0.00001 0.00001 1.27102 D6 -0.83643 0.00000 0.00000 0.00001 0.00001 -0.83643 D7 -2.93525 -0.00000 0.00000 0.00001 0.00001 -2.93525 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11824 0.00000 0.00000 0.00000 0.00000 3.11824 D10 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 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0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.242953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926490 6.673673 2 9 0 -1.989280 10.819189 2.821663 3 9 0 2.367775 9.376085 -0.054724 4 8 0 1.084472 8.418433 4.470026 5 7 0 1.125807 11.197537 5.089255 6 7 0 2.143209 10.918559 5.935608 7 7 0 2.702117 12.623079 4.566799 8 7 0 -0.492351 7.381510 6.489980 9 7 0 3.769314 4.254613 11.990048 10 6 0 3.060242 11.796663 5.583650 11 6 0 1.480224 12.213057 4.284095 12 6 0 -0.101851 10.427972 5.115911 13 6 0 -0.055084 9.191367 4.179726 14 6 0 -1.351190 8.339264 4.373891 15 6 0 -1.368935 7.117924 3.443996 16 6 0 -1.478353 7.879586 5.803361 17 6 0 -2.193837 7.228726 8.034187 18 6 0 -0.874531 7.012748 7.765498 19 6 0 2.985394 4.722434 11.278574 20 6 0 0.121020 6.429809 8.682262 21 6 0 -0.114427 6.371402 10.060184 22 6 0 0.818255 5.810070 10.914147 23 6 0 2.013889 5.301800 10.397219 24 6 0 2.264376 5.361766 9.023731 25 6 0 1.322443 5.922277 8.177952 26 6 0 0.069846 9.649359 2.730010 27 6 0 1.179029 9.294925 1.966273 28 6 0 1.283500 9.734335 0.658432 29 6 0 0.320702 10.524797 0.057909 30 6 0 -0.791112 10.885635 0.808368 31 6 0 -0.892906 10.445709 2.114691 32 1 0 4.018770 11.848067 6.080917 33 1 0 0.825205 12.618315 3.526517 34 1 0 0.912722 7.973436 5.323002 35 1 0 -2.207696 8.974769 4.140677 36 1 0 -2.744096 7.002959 8.934807 37 1 0 -1.027483 6.782234 10.475311 38 1 0 0.628946 5.770900 11.980403 39 1 0 3.191617 4.967515 8.624558 40 1 0 1.511176 5.963408 7.112497 41 1 0 1.954046 8.677497 2.399012 42 1 0 0.441078 10.847304 -0.969038 43 1 0 -1.579585 11.502575 0.394504 44 1 0 -0.929779 11.081061 4.841378 45 1 0 -0.240040 10.104712 6.146900 46 1 0 -0.486805 6.499188 3.616916 47 1 0 -2.259915 6.514085 3.627463 48 1 0 -1.377226 7.427865 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917658 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647813 4.234228 4.799722 0.000000 5 N 5.481950 3.871548 5.596490 2.847556 0.000000 6 N 5.977000 5.175325 6.189809 3.085366 1.352497 7 N 7.665584 5.320594 5.658023 4.506128 2.188581 8 N 2.551363 5.245473 7.415646 2.764379 4.375217 9 N 9.342027 12.661530 13.163219 9.005360 10.139688 10 C 7.254474 5.837954 6.174948 4.068940 2.084567 11 C 6.630306 4.014851 5.259421 3.819733 1.343569 12 C 4.117835 2.996500 5.825890 2.421318 1.449167 13 C 4.045174 2.869713 4.882103 1.407228 2.499292 14 C 2.847114 2.994428 5.875230 2.438844 3.849283 15 C 3.697817 3.804140 5.594938 2.960282 5.057060 16 C 1.734571 4.218155 7.165848 2.938744 4.277896 17 C 1.718390 6.332746 9.531523 4.986577 5.953495 18 C 2.540040 6.338230 8.789413 4.083354 5.355005 19 C 8.187416 11.551500 12.267094 7.976857 9.148371 20 C 3.984812 7.620147 9.490173 4.756658 6.053967 21 C 4.699691 8.700234 10.839780 6.072690 7.038458 22 C 6.072297 9.922793 11.637595 6.957091 7.940324 23 C 6.758199 10.190976 11.223554 6.760831 7.982661 24 C 6.291552 9.292077 9.926923 5.609957 7.129702 25 C 4.977346 7.977286 8.988797 4.476174 6.116132 26 C 5.273560 2.370001 3.620760 2.360572 3.012963 27 C 6.427561 3.618461 2.346089 2.654422 3.657291 28 C 7.590274 4.070328 1.346323 4.037259 4.668835 29 C 7.835899 3.614004 2.350049 4.948423 5.139574 30 C 6.923947 2.343795 3.605862 4.797149 4.700835 31 C 5.610581 1.356957 4.059864 3.683406 3.672666 32 H 8.042738 6.912162 6.817813 4.792438 3.126630 33 H 6.810475 3.413942 5.071180 4.312359 2.133336 34 H 4.118815 4.772486 5.744958 0.977286 3.239579 35 H 2.847526 2.278022 6.220722 3.355049 4.117370 36 H 2.453645 7.245957 10.610119 6.049444 6.881780 37 H 4.423403 8.706342 11.363868 6.572743 7.289798 38 H 6.768927 10.780670 12.683263 7.976383 8.785395 39 H 7.115215 9.734340 9.769552 5.797329 7.455140 40 H 4.919291 7.364989 7.984309 3.632062 5.624777 41 H 6.569804 4.507250 2.584574 2.261055 3.778093 42 H 8.867504 4.502982 2.590871 5.991393 6.106917 43 H 7.360167 2.554598 4.506152 5.763594 5.427051 44 H 4.183783 2.295728 6.144317 3.359271 2.073751 45 H 3.538199 3.824594 6.766960 2.722091 2.044117 46 H 4.193717 4.642442 5.468647 2.623015 5.181002 47 H 3.433657 4.388220 6.570012 3.939718 5.961096 48 H 4.592913 3.472088 4.882129 3.366829 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432519 0.000000 9 N 9.149243 11.237205 7.628239 0.000000 10 C 1.317533 1.358382 5.738984 9.921051 0.000000 11 C 2.200629 1.319493 5.665759 11.311874 2.087747 12 C 2.439851 3.603090 3.364742 10.017487 3.477202 13 C 3.301334 4.419120 2.967164 9.999935 4.296956 14 C 4.615468 5.900642 2.476435 10.045386 5.733922 15 C 5.743528 6.938363 3.180550 10.374737 6.788692 16 C 4.729541 6.442526 1.300664 8.885581 5.999218 17 C 6.068679 8.067972 2.302818 7.749410 7.380821 18 C 5.264087 7.382405 1.381663 6.857072 6.567248 19 C 8.224873 10.370553 6.488146 1.157403 9.081987 20 C 5.637573 7.871193 2.467399 5.383584 6.858830 21 C 6.541077 8.785992 3.729545 4.825828 7.716952 22 C 7.255206 9.500255 4.874460 3.505105 8.323461 23 C 7.174307 9.384486 5.086546 2.591375 8.151598 24 C 6.358391 8.531267 4.254269 3.505662 7.339991 25 C 5.537562 7.735934 2.876124 4.827045 6.652726 26 C 4.023128 4.375575 4.426802 11.337445 4.657966 27 C 4.395617 4.489892 5.188313 11.514790 4.783625 28 C 5.476319 5.062869 6.534247 12.830127 5.627414 29 C 6.166354 5.513983 7.205057 13.913450 6.297344 30 C 5.907615 5.417302 6.681980 13.776716 6.202115 31 C 4.903161 4.866000 5.356577 12.553432 5.430114 32 H 2.098292 2.150993 6.361421 9.625000 1.081060 33 H 3.229555 2.145928 6.159724 12.257678 3.146792 34 H 3.250098 5.039143 1.920011 8.151028 4.392818 35 H 5.092197 6.131722 3.316642 10.936963 6.147881 36 H 6.943549 8.962504 3.345271 7.701455 8.240158 37 H 6.911684 9.106915 4.065509 5.629614 8.110632 38 H 8.082755 10.305917 5.830619 3.487281 9.118085 39 H 6.613965 8.678288 4.894426 3.488336 7.476740 40 H 5.132061 7.228425 2.532323 5.640007 6.226062 41 H 4.191139 4.563609 4.939682 10.716580 4.592906 42 H 7.111713 6.237882 8.277679 14.915718 7.120325 43 H 6.701053 6.082479 7.437747 14.683335 6.967189 44 H 3.266038 3.955235 4.073808 10.944650 4.121083 45 H 2.527225 4.182724 2.756302 9.189177 3.751242 46 H 5.641290 6.969472 3.005498 9.657226 6.671794 47 H 6.641869 7.926154 3.474292 10.554129 7.748314 48 H 6.090558 6.952416 4.187070 11.338815 6.994822 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390969 1.551715 0.000000 14 C 4.799087 2.544433 1.563225 0.000000 15 C 5.897783 3.918828 2.562552 1.535152 0.000000 16 C 5.462629 2.976846 2.526393 1.506937 2.481675 17 C 7.239162 4.809148 4.825256 3.916773 4.665040 18 C 6.686423 4.391025 4.275002 3.672852 4.350963 19 C 10.358461 8.947774 8.922417 8.919757 9.277887 20 C 7.391702 5.362260 5.284889 4.937153 5.489345 21 C 8.368456 6.395448 6.521926 6.142963 6.775326 22 C 9.240889 7.469347 7.586061 7.340181 7.892873 23 C 9.242324 7.658081 7.620145 7.538595 7.942866 24 C 8.367750 6.821769 6.596221 6.599911 6.886109 25 C 7.400063 5.630807 5.345123 5.240326 5.575252 26 C 3.313139 2.515600 1.525463 2.537328 2.998004 27 C 3.738784 3.583946 2.536362 3.621038 3.662665 28 C 4.396384 4.719052 3.806065 4.763660 4.651923 29 C 4.696313 5.076545 4.348405 5.118543 5.091880 30 C 4.359093 4.386281 3.844259 4.417085 4.634226 31 C 3.669002 3.103773 2.557281 3.122679 3.614942 32 H 3.131454 4.464015 5.221960 6.637929 7.639042 33 H 1.080374 2.860631 3.597994 4.874938 5.922445 34 H 4.401792 2.664018 1.930567 2.481922 3.077097 35 H 4.909973 2.738149 2.163835 1.091723 2.153313 36 H 8.162054 5.770281 5.884787 4.952561 5.661563 37 H 8.608925 6.547623 6.810571 6.305272 7.047601 38 H 10.072697 8.327282 8.545060 8.269005 8.869963 39 H 8.617793 7.278332 6.938193 7.076295 7.229185 40 H 6.859951 5.149810 4.634009 4.619285 4.804774 41 H 4.034629 3.830459 2.733424 3.865117 3.816604 42 H 5.526347 6.123498 5.431213 6.168418 6.054691 43 H 4.999613 5.062624 4.689743 5.088637 5.344991 44 H 2.720311 1.089660 2.184907 2.813109 4.225161 45 H 3.297646 1.089280 2.176737 2.737704 4.183419 46 H 6.079690 4.222620 2.784056 2.169344 1.091279 47 H 6.848218 4.710756 3.511996 2.171224 1.091846 48 H 5.883995 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717569 3.027146 2.500934 3.716512 1.399113 22 C 5.973059 4.402209 3.771730 2.451990 2.418992 23 C 6.320148 5.196337 4.265709 1.433972 2.792210 24 C 5.542402 4.933599 3.763195 2.452128 2.418944 25 C 4.161034 3.753891 2.487155 3.717377 1.398332 26 C 3.869690 6.254439 5.761918 10.288487 6.767379 27 C 4.877306 7.243271 6.561741 10.530412 7.377857 28 C 6.126845 8.530634 7.910406 11.866045 8.755176 29 C 6.576014 8.989327 8.553946 12.910125 9.549255 30 C 5.870143 8.219067 7.962905 12.722903 9.093105 31 C 4.531449 6.861620 6.611897 11.479279 7.764566 32 H 6.785591 7.984363 7.082551 8.880212 7.163587 33 H 5.739856 7.647311 7.230522 11.274119 8.085493 34 H 2.440655 4.189967 3.175371 7.094633 3.780767 35 H 2.120351 4.267116 4.331995 9.797966 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820226 2.742048 2.723898 4.581615 2.158307 38 H 6.858798 5.066160 4.644142 2.672956 3.401453 39 H 6.184491 5.870666 4.631903 2.673274 3.401499 40 H 3.784556 4.022147 2.686843 4.590156 2.148075 41 H 4.899757 7.145562 6.290581 9.775112 6.920355 42 H 7.639173 10.054598 9.629474 13.928086 10.619053 43 H 6.510917 8.775411 8.659515 13.611478 9.864682 44 H 3.387593 5.160654 5.010459 9.858916 6.122966 45 H 2.569557 3.956067 3.547208 8.105950 4.479212 46 H 2.769334 4.791500 4.198191 8.597327 5.102156 47 H 2.685138 4.464783 4.392184 9.447898 5.588107 48 H 3.436934 5.698773 5.407201 10.257728 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031837 9.070851 9.025888 7.925297 6.718646 27 C 8.702379 9.609308 9.366049 8.152020 7.069673 28 C 10.082483 10.990723 10.724962 9.489980 8.430687 29 C 10.839075 11.846270 11.706746 10.527142 9.387320 30 C 10.316603 11.422704 11.445230 10.360566 9.133061 31 C 8.963084 10.091959 10.173963 9.140555 7.882407 32 H 7.931693 8.370234 8.093432 7.335541 6.839790 33 H 9.088214 10.046359 10.106973 9.216728 8.168232 34 H 5.105139 5.995829 5.839339 4.726857 3.539189 35 H 6.797048 8.065457 8.393855 7.543040 6.170833 36 H 2.929248 4.246305 5.260324 5.271263 4.275212 37 H 1.083875 2.131766 3.383449 3.867965 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082824 41 H 8.263789 9.056471 8.681602 7.414666 6.433219 42 H 11.915789 12.912245 12.744338 11.544305 10.425935 43 H 11.040879 12.199063 12.305160 11.267171 10.007175 44 H 7.076837 8.229063 8.540047 7.772068 6.543568 45 H 5.409915 6.503121 6.798042 6.086362 4.905027 46 H 6.455285 7.444975 7.325280 6.172227 4.940573 47 H 6.782579 7.941443 8.097198 7.135598 5.821552 48 H 7.837333 8.942401 8.944911 7.837969 6.554833 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626446 5.613640 6.430622 7.190505 7.201459 33 H 3.165390 3.688424 4.093078 4.082717 3.605967 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762653 4.037380 4.989131 5.046224 4.094191 36 H 7.308981 8.318923 9.601060 10.029739 9.215657 37 H 8.331520 9.142540 10.508410 11.151083 10.504454 38 H 10.046133 10.630340 12.013504 12.839019 12.368970 39 H 8.149282 8.192053 9.477481 10.607215 10.582017 40 H 5.905070 6.139458 7.478415 8.484734 8.322913 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739872 3.987930 4.920297 4.975411 4.040122 45 H 3.460999 4.488558 5.708033 6.129169 5.423416 46 H 3.319644 3.649078 4.727873 5.433611 5.217418 47 H 4.007886 4.724295 5.633911 5.957107 5.405102 48 H 2.671975 3.194764 3.927400 4.236599 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.467002 0.000000 33 H 3.108918 4.161381 0.000000 34 H 4.434602 5.023419 4.980956 0.000000 35 H 2.827889 7.126658 4.780283 3.483902 0.000000 36 H 7.860879 8.795233 8.574482 5.230610 5.211473 37 H 9.129027 8.392737 9.261643 5.632907 6.806446 38 H 11.022801 9.122873 10.880891 7.018025 8.931552 39 H 9.437813 7.382161 9.493401 5.012902 8.081823 40 H 7.130828 6.479305 7.590626 2.756928 5.632941 41 H 3.363414 5.279396 4.251541 3.182731 4.521269 42 H 3.383811 7.968894 4.847066 6.933350 6.052403 43 H 2.132495 7.987254 4.103340 6.554122 4.562690 44 H 2.799974 5.158768 2.678055 3.644737 2.561351 45 H 4.098929 4.602293 3.784092 2.559299 3.028758 46 H 4.242243 7.414986 6.258855 2.653830 3.060114 47 H 4.428867 8.596085 6.840306 3.882033 2.514176 48 H 3.069539 7.888012 5.750270 3.754817 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317030 0.000000 38 H 4.708612 2.455983 0.000000 39 H 6.282672 4.951696 4.298186 0.000000 40 H 4.744346 4.292294 4.950949 2.470225 0.000000 41 H 8.221511 8.815222 10.099863 7.352072 5.457046 42 H 11.091009 12.233340 13.910183 11.583370 9.503092 43 H 9.723138 11.144914 13.113457 11.541454 9.239405 44 H 6.056305 7.087359 9.032890 8.286966 6.107914 45 H 4.864524 5.513082 7.318936 6.656264 4.598863 46 H 5.799062 6.885495 8.468956 6.399476 4.061783 47 H 5.351759 6.963032 8.869579 7.555265 5.164284 48 H 6.691942 8.110874 9.929634 8.105608 5.719826 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478697 5.974515 4.513825 0.000000 45 H 4.571392 7.186928 6.069470 1.770137 0.000000 46 H 3.490856 6.387335 6.050784 4.763307 4.411521 47 H 4.893558 6.870224 5.983302 4.909188 4.829085 48 H 3.557943 5.131667 4.545016 4.417851 4.744985 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 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 3121.4522795547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000001 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 3.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2439 618. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000299 0.000000756 0.000000331 2 9 0.000000461 0.000001123 0.000000588 3 9 -0.000000158 0.000000326 -0.000000217 4 8 0.000000022 -0.000000178 -0.000000091 5 7 0.000000605 0.000000230 0.000000211 6 7 0.000000846 -0.000000542 0.000000531 7 7 0.000000995 -0.000000223 0.000000642 8 7 -0.000000496 0.000000333 -0.000000244 9 7 -0.000000499 -0.000002064 -0.000001149 10 6 0.000001010 -0.000001139 -0.000000038 11 6 0.000000790 -0.000000426 0.000000566 12 6 0.000000528 -0.000000130 0.000000282 13 6 -0.000000272 0.000000584 0.000000101 14 6 -0.000000166 0.000000693 0.000000167 15 6 -0.000000658 0.000000900 0.000000002 16 6 0.000000541 0.000000167 0.000000206 17 6 -0.000000161 0.000000201 -0.000000061 18 6 -0.000000095 -0.000000056 -0.000000133 19 6 -0.000000460 -0.000001770 -0.000000990 20 6 -0.000000259 -0.000000499 -0.000000323 21 6 -0.000000107 -0.000000706 -0.000000349 22 6 -0.000000030 -0.000001195 -0.000000593 23 6 -0.000000416 -0.000001293 -0.000000718 24 6 -0.000000510 -0.000001108 -0.000000679 25 6 -0.000000353 -0.000000771 -0.000000563 26 6 0.000000031 0.000000529 0.000000285 27 6 0.000000004 0.000000337 -0.000000088 28 6 -0.000000568 0.000000674 0.000000446 29 6 0.000000066 0.000000946 0.000000240 30 6 0.000000262 0.000001120 0.000000469 31 6 -0.000000002 0.000000985 0.000000600 32 1 0.000001015 -0.000001126 0.000000160 33 1 0.000000940 0.000000277 0.000000718 34 1 -0.000000163 -0.000000196 -0.000000129 35 1 -0.000000035 0.000000971 0.000000377 36 1 -0.000000041 0.000000233 0.000000093 37 1 0.000000028 -0.000000543 -0.000000140 38 1 -0.000000089 -0.000001254 -0.000000520 39 1 -0.000000635 -0.000001308 -0.000000937 40 1 -0.000000509 -0.000000576 -0.000000579 41 1 -0.000000310 0.000000085 -0.000000185 42 1 -0.000000082 0.000001101 0.000000431 43 1 0.000000260 0.000001436 0.000000747 44 1 0.000000618 0.000000475 0.000000529 45 1 0.000000507 0.000000081 0.000000375 46 1 -0.000000752 0.000000533 -0.000000267 47 1 -0.000000762 0.000001021 -0.000000076 48 1 -0.000000640 0.000000984 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002064 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 0.000000095 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 65 DE= 9.28D-11 DEPred=-1.24D-11 R=-7.46D+00 Trust test=-7.46D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00255 0.00308 0.00410 0.00712 Eigenvalues --- 0.00863 0.01020 0.01485 0.01552 0.01646 Eigenvalues --- 0.01821 0.01906 0.02034 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02265 0.02271 Eigenvalues --- 0.02289 0.02298 0.02302 0.02354 0.02493 Eigenvalues --- 0.02521 0.02541 0.02913 0.03243 0.04387 Eigenvalues --- 0.04735 0.04967 0.05197 0.05441 0.05532 Eigenvalues --- 0.05616 0.06002 0.06743 0.06875 0.07210 Eigenvalues --- 0.07461 0.08441 0.08550 0.09533 0.12766 Eigenvalues --- 0.15301 0.15778 0.15841 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16019 0.16082 0.16275 0.17291 0.17602 Eigenvalues --- 0.18783 0.19468 0.21226 0.22025 0.22296 Eigenvalues --- 0.22761 0.23069 0.23356 0.23422 0.23711 Eigenvalues --- 0.24146 0.24564 0.24816 0.24968 0.24998 Eigenvalues --- 0.25202 0.25580 0.25777 0.26050 0.27022 Eigenvalues --- 0.27524 0.29390 0.29630 0.30266 0.30812 Eigenvalues --- 0.32121 0.33035 0.34101 0.34541 0.34666 Eigenvalues --- 0.34717 0.34804 0.34953 0.35114 0.35489 Eigenvalues --- 0.35535 0.35571 0.35595 0.35620 0.35661 Eigenvalues --- 0.35807 0.35956 0.36036 0.36317 0.36401 Eigenvalues --- 0.38732 0.40599 0.40741 0.42498 0.42772 Eigenvalues --- 0.43357 0.43818 0.46090 0.46256 0.46902 Eigenvalues --- 0.47061 0.47281 0.47410 0.47534 0.47810 Eigenvalues --- 0.48379 0.48647 0.50008 0.51516 0.52261 Eigenvalues --- 0.52810 0.53155 0.54009 0.56213 0.60089 Eigenvalues --- 0.65658 0.67018 1.30617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.19263763D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29703 0.70297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27786 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86277 0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 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 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.467793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926476 6.673668 2 9 0 -1.989274 10.819198 2.821670 3 9 0 2.367769 9.376081 -0.054728 4 8 0 1.084470 8.418424 4.470022 5 7 0 1.125813 11.197532 5.089254 6 7 0 2.143225 10.918545 5.935593 7 7 0 2.702120 12.623076 4.566792 8 7 0 -0.492351 7.381512 6.489981 9 7 0 3.769316 4.254631 11.990058 10 6 0 3.060256 11.796650 5.583631 11 6 0 1.480223 12.213058 4.284098 12 6 0 -0.101845 10.427967 5.115914 13 6 0 -0.055083 9.191365 4.179726 14 6 0 -1.351192 8.339265 4.373892 15 6 0 -1.368944 7.117928 3.443994 16 6 0 -1.478354 7.879585 5.803361 17 6 0 -2.193842 7.228713 8.034182 18 6 0 -0.874534 7.012744 7.765497 19 6 0 2.985396 4.722448 11.278582 20 6 0 0.121018 6.429809 8.682263 21 6 0 -0.114439 6.371385 10.060183 22 6 0 0.818244 5.810057 10.914147 23 6 0 2.013889 5.301809 10.397224 24 6 0 2.264386 5.361793 9.023739 25 6 0 1.322452 5.922299 8.177958 26 6 0 0.069846 9.649358 2.730011 27 6 0 1.179027 9.294922 1.966272 28 6 0 1.283497 9.734334 0.658431 29 6 0 0.320702 10.524802 0.057911 30 6 0 -0.791110 10.885642 0.808373 31 6 0 -0.892903 10.445715 2.114695 32 1 0 4.018789 11.848048 6.080887 33 1 0 0.825196 12.618325 3.526532 34 1 0 0.912722 7.973429 5.323000 35 1 0 -2.207697 8.974775 4.140681 36 1 0 -2.744102 7.002940 8.934800 37 1 0 -1.027504 6.782199 10.475307 38 1 0 0.628926 5.770874 11.980401 39 1 0 3.191636 4.967558 8.624570 40 1 0 1.511194 5.963442 7.112505 41 1 0 1.954042 8.677489 2.399008 42 1 0 0.441077 10.847309 -0.969036 43 1 0 -1.579580 11.502586 0.394511 44 1 0 -0.929773 11.081057 4.841386 45 1 0 -0.240030 10.104706 6.146903 46 1 0 -0.486816 6.499188 3.616910 47 1 0 -2.259926 6.514092 3.627462 48 1 0 -1.377236 7.427871 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917664 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647816 4.234228 4.799721 0.000000 5 N 5.481963 3.871543 5.596489 2.847560 0.000000 6 N 5.977018 5.175320 6.189795 3.085363 1.352498 7 N 7.665597 5.320583 5.658022 4.506135 2.188581 8 N 2.551363 5.245472 7.415647 2.764379 4.375214 9 N 9.342027 12.661526 13.163223 9.005360 10.139678 10 C 7.254491 5.837945 6.174932 4.068939 2.084567 11 C 6.630315 4.014842 5.259429 3.819743 1.343568 12 C 4.117845 2.996499 5.825890 2.421318 1.449167 13 C 4.045178 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994429 5.875230 2.438843 3.849283 15 C 3.697808 3.804141 5.594938 2.960281 5.057060 16 C 1.734571 4.218157 7.165848 2.938743 4.277898 17 C 1.718390 6.332749 9.531524 4.986580 5.953506 18 C 2.540040 6.338231 8.789415 4.083355 5.355009 19 C 8.187416 11.551496 12.267097 7.976857 9.148363 20 C 3.984812 7.620146 9.490175 4.756659 6.053966 21 C 4.699691 8.700237 10.839787 6.072697 7.038470 22 C 6.072297 9.922794 11.637602 6.957097 7.940332 23 C 6.758200 10.190973 11.223557 6.760831 7.982655 24 C 6.291553 9.292070 9.926921 5.609950 7.129683 25 C 4.977348 7.977279 8.988794 4.476167 6.116114 26 C 5.273563 2.370001 3.620760 2.360572 3.012961 27 C 6.427563 3.618460 2.346089 2.654422 3.657290 28 C 7.590275 4.070328 1.346323 4.037259 4.668833 29 C 7.835901 3.614004 2.350049 4.948423 5.139570 30 C 6.923950 2.343795 3.605862 4.797149 4.700830 31 C 5.610585 1.356957 4.059864 3.683406 3.672662 32 H 8.042758 6.912153 6.817790 4.792435 3.126631 33 H 6.810480 3.413932 5.071203 4.312374 2.133336 34 H 4.118818 4.772487 5.744958 0.977286 3.239580 35 H 2.847526 2.278024 6.220723 3.355049 4.117369 36 H 2.453645 7.245961 10.610120 6.049447 6.881793 37 H 4.423402 8.706350 11.363879 6.572756 7.289822 38 H 6.768926 10.780673 12.683274 7.976393 8.785410 39 H 7.115217 9.734329 9.769546 5.797317 7.455109 40 H 4.919293 7.364978 7.984300 3.632044 5.624745 41 H 6.569805 4.507250 2.584573 2.261055 3.778095 42 H 8.867506 4.502982 2.590871 5.991393 6.106913 43 H 7.360171 2.554598 4.506152 5.763594 5.427045 44 H 4.183791 2.295728 6.144320 3.359272 2.073750 45 H 3.538214 3.824596 6.766959 2.722090 2.044118 46 H 4.193709 4.642443 5.468647 2.623015 5.181004 47 H 3.433644 4.388222 6.570013 3.939718 5.961096 48 H 4.592905 3.472089 4.882130 3.366830 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445696 6.432519 0.000000 9 N 9.149233 11.237199 7.628239 0.000000 10 C 1.317532 1.358382 5.738984 9.921044 0.000000 11 C 2.200630 1.319493 5.665758 11.311866 2.087747 12 C 2.439852 3.603090 3.364735 10.017475 3.477202 13 C 3.301330 4.419121 2.967162 9.999933 4.296952 14 C 4.615467 5.900642 2.476436 10.045388 5.733921 15 C 5.743525 6.938363 3.180555 10.374748 6.788689 16 C 4.729545 6.442529 1.300663 8.885581 5.999222 17 C 6.068697 8.067985 2.302818 7.749411 7.380839 18 C 5.264095 7.382411 1.381663 6.857072 6.567257 19 C 8.224865 10.370549 6.488146 1.157403 9.081982 20 C 5.637576 7.871197 2.467399 5.383584 6.858835 21 C 6.541097 8.786011 3.729546 4.825828 7.716975 22 C 7.255221 9.500270 4.874461 3.505105 8.323480 23 C 7.174302 9.384485 5.086546 2.591375 8.151596 24 C 6.358367 8.531250 4.254268 3.505662 7.339969 25 C 5.537540 7.735917 2.876123 4.827045 6.652706 26 C 4.023119 4.375571 4.426801 11.337443 4.657956 27 C 4.395605 4.489892 5.188313 11.514791 4.783613 28 C 5.476306 5.062865 6.534248 12.830129 5.627399 29 C 6.166341 5.513974 7.205058 13.913450 6.297328 30 C 5.907604 5.417291 6.681980 13.776715 6.202100 31 C 4.903152 4.865991 5.356576 12.553429 5.430102 32 H 2.098292 2.150992 6.361422 9.624995 1.081060 33 H 3.229555 2.145928 6.159722 12.257671 3.146792 34 H 3.250094 5.039147 1.920011 8.151028 4.392818 35 H 5.092197 6.131718 3.316641 10.936962 6.147878 36 H 6.943571 8.962520 3.345271 7.701455 8.240180 37 H 6.911721 9.106947 4.065512 5.629614 8.110671 38 H 8.082780 10.305941 5.830620 3.487281 9.118115 39 H 6.613925 8.678256 4.894425 3.488336 7.476701 40 H 5.132020 7.228394 2.532321 5.640006 6.226023 41 H 4.191128 4.563613 4.939683 10.716582 4.592897 42 H 7.111700 6.237872 8.277679 14.915719 7.120308 43 H 6.701042 6.082465 7.437747 14.683332 6.967174 44 H 3.266040 3.955234 4.073799 10.944636 4.121084 45 H 2.527229 4.182724 2.756293 9.189161 3.751244 46 H 5.641287 6.969476 3.005506 9.657241 6.671793 47 H 6.641868 7.926154 3.474299 10.554143 7.748313 48 H 6.090553 6.952415 4.187075 11.338826 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390972 1.551715 0.000000 14 C 4.799087 2.544433 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535151 0.000000 16 C 5.462631 2.976846 2.526393 1.506937 2.481674 17 C 7.239170 4.809154 4.825259 3.916773 4.665036 18 C 6.686426 4.391023 4.275002 3.672853 4.350965 19 C 10.358455 8.947763 8.922415 8.919759 9.277897 20 C 7.391702 5.362255 5.284888 4.937154 5.489350 21 C 8.368467 6.395452 6.521931 6.142965 6.775328 22 C 9.240898 7.469348 7.586064 7.340183 7.892877 23 C 9.242320 7.658072 7.620143 7.538597 7.942875 24 C 8.367733 6.821750 6.596213 6.599911 6.886121 25 C 7.400047 5.630789 5.345115 5.240326 5.575264 26 C 3.313141 2.515600 1.525463 2.537328 2.998004 27 C 3.738791 3.583946 2.536362 3.621038 3.662666 28 C 4.396389 4.719052 3.806065 4.763660 4.651923 29 C 4.696313 5.076546 4.348405 5.118543 5.091880 30 C 4.359088 4.386281 3.844259 4.417086 4.634227 31 C 3.668997 3.103772 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221955 6.637928 7.639039 33 H 1.080374 2.860631 3.598001 4.874939 5.922451 34 H 4.401798 2.664016 1.930567 2.481924 3.077100 35 H 4.909969 2.738148 2.163835 1.091724 2.153313 36 H 8.162064 5.770288 5.884791 4.952560 5.661558 37 H 8.608948 6.547638 6.810582 6.305275 7.047600 38 H 10.072712 8.327288 8.545067 8.269008 8.869966 39 H 8.617766 7.278306 6.938181 7.076295 7.229201 40 H 6.859923 5.149781 4.633994 4.619284 4.804790 41 H 4.034640 3.830460 2.733424 3.865117 3.816604 42 H 5.526347 6.123498 5.431213 6.168418 6.054691 43 H 4.999605 5.062623 4.689743 5.088638 5.344992 44 H 2.720308 1.089660 2.184906 2.813106 4.225159 45 H 3.297645 1.089280 2.176737 2.737705 4.183420 46 H 6.079695 4.222620 2.784056 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717569 3.027145 2.500934 3.716512 1.399113 22 C 5.973059 4.402209 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933600 3.763195 2.452128 2.418944 25 C 4.161033 3.753893 2.487156 3.717377 1.398332 26 C 3.869691 6.254441 5.761919 10.288486 6.767379 27 C 4.877306 7.243272 6.561742 10.530413 7.377858 28 C 6.126845 8.530635 7.910407 11.866047 8.755177 29 C 6.576015 8.989329 8.553948 12.910126 9.549256 30 C 5.870144 8.219069 7.962906 12.722902 9.093106 31 C 4.531450 6.861623 6.611898 11.479277 7.764566 32 H 6.785596 7.984385 7.082563 8.880209 7.163595 33 H 5.739857 7.647314 7.230522 11.274113 8.085491 34 H 2.440655 4.189970 3.175373 7.094633 3.780768 35 H 2.120351 4.267115 4.331995 9.797965 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820228 2.742045 2.723898 4.581614 2.158307 38 H 6.858799 5.066158 4.644142 2.672956 3.401453 39 H 6.184490 5.870668 4.631903 2.673274 3.401499 40 H 3.784555 4.022149 2.686844 4.590156 2.148075 41 H 4.899757 7.145564 6.290583 9.775115 6.920357 42 H 7.639173 10.054599 9.629475 13.928087 10.619054 43 H 6.510918 8.775414 8.659516 13.611476 9.864681 44 H 3.387590 5.160656 5.010454 9.858902 6.122958 45 H 2.569559 3.956076 3.547206 8.105936 4.479204 46 H 2.769334 4.791496 4.198195 8.597341 5.102164 47 H 2.685137 4.464776 4.392186 9.447911 5.588113 48 H 3.436934 5.698769 5.407203 10.257739 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031842 9.070855 9.025888 7.925291 6.718640 27 C 8.702386 9.609314 9.366051 8.152016 7.069668 28 C 10.082490 10.990729 10.724964 9.489976 8.430683 29 C 10.839080 11.846275 11.706747 10.527139 9.387316 30 C 10.316607 11.422708 11.445230 10.360561 9.133056 31 C 8.963088 10.091962 10.173962 9.140549 7.882401 32 H 7.931722 8.370259 8.093432 7.335518 6.839770 33 H 9.088222 10.046364 10.106969 9.216714 8.168219 34 H 5.105146 5.995835 5.839339 4.726851 3.539181 35 H 6.797048 8.065457 8.393855 7.543038 6.170832 36 H 2.929245 4.246303 5.260324 5.271265 4.275215 37 H 1.083875 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082823 41 H 8.263797 9.056479 8.681605 7.414663 6.433215 42 H 11.915795 12.912250 12.744339 11.544302 10.425932 43 H 11.040882 12.199065 12.305159 11.267165 10.007170 44 H 7.076837 8.229061 8.540035 7.772048 6.543548 45 H 5.409918 6.503120 6.798029 6.086338 4.905004 46 H 6.455290 7.444982 7.325292 6.172243 4.940588 47 H 6.782579 7.941446 8.097210 7.135615 5.821569 48 H 7.837336 8.942406 8.944920 7.837981 6.554843 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626434 5.613623 6.430602 7.190484 7.201441 33 H 3.165401 3.688444 4.093097 4.082730 3.605970 34 H 3.200432 3.617303 4.999646 5.880573 5.636123 35 H 2.762654 4.037381 4.989132 5.046226 4.094192 36 H 7.308984 8.318925 9.601061 10.029741 9.215659 37 H 8.331530 9.142551 10.508420 11.151093 10.504463 38 H 10.046140 10.630349 12.013513 12.839027 12.368976 39 H 8.149272 8.192045 9.477474 10.607207 10.582009 40 H 5.905058 6.139447 7.478405 8.484725 8.322904 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987932 4.920299 4.975413 4.040124 45 H 3.460999 4.488557 5.708032 6.129170 5.423417 46 H 3.319644 3.649078 4.727873 5.433611 5.217419 47 H 4.007886 4.724295 5.633911 5.957107 5.405103 48 H 2.671976 3.194765 3.927401 4.236600 3.850431 31 32 33 34 35 31 C 0.000000 32 H 6.466988 0.000000 33 H 3.108920 4.161381 0.000000 34 H 4.434602 5.023417 4.980965 0.000000 35 H 2.827891 7.126656 4.780280 3.483903 0.000000 36 H 7.860882 8.795260 8.574486 5.230613 5.211472 37 H 9.129036 8.392785 9.261660 5.632919 6.806447 38 H 11.022807 9.122910 10.880902 7.018033 8.931552 39 H 9.437803 7.382117 9.493380 5.012891 8.081821 40 H 7.130817 6.479264 7.590603 2.756909 5.632939 41 H 3.363414 5.279381 4.251563 3.182731 4.521269 42 H 3.383811 7.968871 4.847078 6.933350 6.052404 43 H 2.132495 7.987237 4.103337 6.554122 4.562692 44 H 2.799975 5.158770 2.678050 3.644735 2.561347 45 H 4.098930 4.602297 3.784089 2.559295 3.028759 46 H 4.242244 7.414983 6.258864 2.653834 3.060114 47 H 4.428868 8.596083 6.840309 3.882036 2.514176 48 H 3.069539 7.888005 5.750277 3.754820 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708609 2.455983 0.000000 39 H 6.282675 4.951696 4.298186 0.000000 40 H 4.744350 4.292294 4.950949 2.470224 0.000000 41 H 8.221512 8.815234 10.099874 7.352064 5.457034 42 H 11.091011 12.233349 13.910191 11.583363 9.503084 43 H 9.723141 11.144922 13.113462 11.541445 9.239396 44 H 6.056309 7.087369 9.032892 8.286939 6.107887 45 H 4.864535 5.513098 7.318940 6.656233 4.598830 46 H 5.799057 6.885496 8.468961 6.399496 4.061804 47 H 5.351751 6.963026 8.869579 7.555288 5.164309 48 H 6.691937 8.110874 9.929638 8.105623 5.719841 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478699 5.974518 4.513827 0.000000 45 H 4.571391 7.186929 6.069471 1.770137 0.000000 46 H 3.490856 6.387335 6.050784 4.763305 4.411522 47 H 4.893559 6.870225 5.983304 4.909184 4.829086 48 H 3.557944 5.131667 4.545017 4.417849 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523199470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000003 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2439 618. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000709 0.000000267 2 9 0.000000358 0.000001117 0.000000650 3 9 -0.000000323 0.000000390 -0.000000100 4 8 -0.000000119 -0.000000073 -0.000000087 5 7 0.000000650 -0.000000153 0.000000432 6 7 0.000000747 -0.000000580 0.000000233 7 7 0.000001111 -0.000000485 0.000000491 8 7 -0.000000219 0.000000113 -0.000000228 9 7 -0.000000401 -0.000002151 -0.000001056 10 6 0.000000915 -0.000000774 0.000000241 11 6 0.000000854 -0.000000175 0.000000509 12 6 0.000000514 0.000000179 0.000000353 13 6 0.000000019 0.000000337 0.000000168 14 6 -0.000000151 0.000000684 0.000000176 15 6 -0.000000650 0.000000823 -0.000000061 16 6 -0.000000127 0.000000437 0.000000026 17 6 -0.000000083 0.000000254 0.000000009 18 6 -0.000000260 -0.000000108 0.000000066 19 6 -0.000000672 -0.000001614 -0.000001184 20 6 -0.000000227 -0.000000497 -0.000000374 21 6 -0.000000078 -0.000000687 -0.000000269 22 6 -0.000000034 -0.000001145 -0.000000570 23 6 -0.000000312 -0.000001364 -0.000000676 24 6 -0.000000519 -0.000001172 -0.000000650 25 6 -0.000000360 -0.000000799 -0.000000553 26 6 0.000000014 0.000000570 0.000000209 27 6 -0.000000172 0.000000372 0.000000076 28 6 -0.000000224 0.000000588 0.000000140 29 6 -0.000000031 0.000000968 0.000000324 30 6 0.000000141 0.000001128 0.000000562 31 6 0.000000198 0.000000907 0.000000457 32 1 0.000000993 -0.000001132 0.000000187 33 1 0.000000931 0.000000222 0.000000655 34 1 -0.000000153 -0.000000120 -0.000000177 35 1 -0.000000009 0.000000937 0.000000372 36 1 -0.000000032 0.000000245 0.000000074 37 1 0.000000051 -0.000000484 -0.000000153 38 1 -0.000000066 -0.000001209 -0.000000540 39 1 -0.000000667 -0.000001353 -0.000000947 40 1 -0.000000530 -0.000000626 -0.000000597 41 1 -0.000000295 0.000000093 -0.000000153 42 1 -0.000000054 0.000001099 0.000000395 43 1 0.000000271 0.000001421 0.000000733 44 1 0.000000646 0.000000453 0.000000587 45 1 0.000000504 0.000000050 0.000000330 46 1 -0.000000757 0.000000554 -0.000000265 47 1 -0.000000748 0.000001045 -0.000000074 48 1 -0.000000638 0.000001002 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 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 0.000000253 RMS 0.000000029 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 66 DE= -5.28D-11 DEPred=-3.47D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00298 0.00362 0.00411 0.00639 Eigenvalues --- 0.00864 0.01009 0.01460 0.01580 0.01641 Eigenvalues --- 0.01821 0.01906 0.02044 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02213 0.02223 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02264 0.02270 Eigenvalues --- 0.02285 0.02298 0.02304 0.02348 0.02507 Eigenvalues --- 0.02520 0.02538 0.02909 0.03241 0.04394 Eigenvalues --- 0.04724 0.04915 0.05180 0.05444 0.05530 Eigenvalues --- 0.05620 0.06005 0.06740 0.06749 0.07105 Eigenvalues --- 0.07542 0.08416 0.08558 0.09546 0.12802 Eigenvalues --- 0.15242 0.15799 0.15827 0.15983 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16019 0.16082 0.16274 0.17265 0.17449 Eigenvalues --- 0.18792 0.19452 0.21235 0.22027 0.22272 Eigenvalues --- 0.22954 0.23242 0.23347 0.23406 0.23733 Eigenvalues --- 0.24138 0.24602 0.24830 0.24964 0.25002 Eigenvalues --- 0.25220 0.25550 0.25756 0.26073 0.26904 Eigenvalues --- 0.27444 0.29303 0.29621 0.30255 0.30906 Eigenvalues --- 0.32070 0.33039 0.34098 0.34540 0.34657 Eigenvalues --- 0.34713 0.34805 0.34945 0.35118 0.35491 Eigenvalues --- 0.35534 0.35572 0.35594 0.35621 0.35664 Eigenvalues --- 0.35805 0.35959 0.36031 0.36315 0.36394 Eigenvalues --- 0.38732 0.40589 0.40839 0.42526 0.42776 Eigenvalues --- 0.43344 0.43745 0.46100 0.46285 0.46916 Eigenvalues --- 0.47056 0.47278 0.47444 0.47576 0.47808 Eigenvalues --- 0.48337 0.48648 0.50060 0.51598 0.52261 Eigenvalues --- 0.52828 0.53201 0.54012 0.56233 0.60104 Eigenvalues --- 0.65549 0.66985 1.30555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.59779446D-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= 2.33081307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86277 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 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0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.296271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978055 7.926480 6.673669 2 9 0 -1.989277 10.819194 2.821667 3 9 0 2.367772 9.376084 -0.054726 4 8 0 1.084471 8.418427 4.470023 5 7 0 1.125810 11.197533 5.089255 6 7 0 2.143218 10.918549 5.935599 7 7 0 2.702119 12.623076 4.566796 8 7 0 -0.492351 7.381511 6.489980 9 7 0 3.769316 4.254626 11.990054 10 6 0 3.060251 11.796653 5.583639 11 6 0 1.480223 12.213057 4.284098 12 6 0 -0.101848 10.427968 5.115913 13 6 0 -0.055083 9.191365 4.179726 14 6 0 -1.351191 8.339264 4.373891 15 6 0 -1.368941 7.117926 3.443994 16 6 0 -1.478354 7.879585 5.803361 17 6 0 -2.193840 7.228717 8.034183 18 6 0 -0.874533 7.012745 7.765497 19 6 0 2.985395 4.722444 11.278579 20 6 0 0.121019 6.429809 8.682262 21 6 0 -0.114433 6.371394 10.060184 22 6 0 0.818249 5.810065 10.914147 23 6 0 2.013889 5.301806 10.397222 24 6 0 2.264382 5.361781 9.023736 25 6 0 1.322448 5.922289 8.177955 26 6 0 0.069846 9.649359 2.730011 27 6 0 1.179028 9.294923 1.966272 28 6 0 1.283499 9.734336 0.658431 29 6 0 0.320703 10.524801 0.057911 30 6 0 -0.791111 10.885640 0.808372 31 6 0 -0.892904 10.445713 2.114694 32 1 0 4.018782 11.848053 6.080899 33 1 0 0.825199 12.618322 3.526528 34 1 0 0.912722 7.973431 5.323000 35 1 0 -2.207697 8.974772 4.140679 36 1 0 -2.744100 7.002946 8.934803 37 1 0 -1.027494 6.782217 10.475309 38 1 0 0.628936 5.770889 11.980402 39 1 0 3.191627 4.967538 8.624565 40 1 0 1.511185 5.963425 7.112501 41 1 0 1.954044 8.677492 2.399009 42 1 0 0.441078 10.847309 -0.969036 43 1 0 -1.579582 11.502583 0.394509 44 1 0 -0.929776 11.081058 4.841383 45 1 0 -0.240035 10.104707 6.146902 46 1 0 -0.486812 6.499188 3.616912 47 1 0 -2.259922 6.514089 3.627462 48 1 0 -1.377233 7.427869 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917661 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647815 4.234228 4.799722 0.000000 5 N 5.481958 3.871545 5.596489 2.847558 0.000000 6 N 5.977011 5.175322 6.189800 3.085363 1.352498 7 N 7.665592 5.320588 5.658022 4.506132 2.188581 8 N 2.551363 5.245472 7.415647 2.764379 4.375215 9 N 9.342027 12.661527 13.163221 9.005359 10.139680 10 C 7.254484 5.837948 6.174937 4.068938 2.084567 11 C 6.630312 4.014846 5.259426 3.819739 1.343568 12 C 4.117840 2.996499 5.825890 2.421318 1.449167 13 C 4.045176 2.869713 4.882103 1.407228 2.499292 14 C 2.847114 2.994429 5.875230 2.438843 3.849283 15 C 3.697812 3.804141 5.594939 2.960282 5.057060 16 C 1.734571 4.218156 7.165848 2.938743 4.277897 17 C 1.718390 6.332748 9.531524 4.986579 5.953501 18 C 2.540040 6.338230 8.789415 4.083355 5.355006 19 C 8.187416 11.551497 12.267095 7.976856 9.148364 20 C 3.984812 7.620146 9.490174 4.756658 6.053965 21 C 4.699691 8.700235 10.839784 6.072694 7.038462 22 C 6.072297 9.922792 11.637598 6.957094 7.940326 23 C 6.758200 10.190973 11.223555 6.760830 7.982656 24 C 6.291553 9.292073 9.926923 5.609953 7.129690 25 C 4.977347 7.977282 8.988796 4.476170 6.116121 26 C 5.273561 2.370001 3.620760 2.360572 3.012962 27 C 6.427562 3.618460 2.346089 2.654422 3.657291 28 C 7.590274 4.070328 1.346323 4.037259 4.668834 29 C 7.835900 3.614004 2.350049 4.948423 5.139571 30 C 6.923949 2.343795 3.605862 4.797149 4.700832 31 C 5.610583 1.356957 4.059864 3.683406 3.672663 32 H 8.042750 6.912156 6.817797 4.792435 3.126631 33 H 6.810478 3.413936 5.071195 4.312369 2.133336 34 H 4.118817 4.772487 5.744959 0.977286 3.239579 35 H 2.847526 2.278024 6.220723 3.355049 4.117369 36 H 2.453645 7.245960 10.610120 6.049446 6.881787 37 H 4.423403 8.706345 11.363874 6.572750 7.289809 38 H 6.768927 10.780670 12.683269 7.976388 8.785400 39 H 7.115216 9.734334 9.769550 5.797323 7.455122 40 H 4.919292 7.364983 7.984305 3.632053 5.624760 41 H 6.569805 4.507250 2.584573 2.261055 3.778095 42 H 8.867505 4.502982 2.590871 5.991393 6.106915 43 H 7.360169 2.554598 4.506152 5.763594 5.427047 44 H 4.183788 2.295727 6.144318 3.359271 2.073751 45 H 3.538207 3.824594 6.766959 2.722091 2.044117 46 H 4.193712 4.642442 5.468647 2.623015 5.181003 47 H 3.433649 4.388222 6.570013 3.939718 5.961096 48 H 4.592908 3.472089 4.882130 3.366830 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432518 0.000000 9 N 9.149234 11.237198 7.628239 0.000000 10 C 1.317532 1.358382 5.738983 9.921043 0.000000 11 C 2.200629 1.319493 5.665758 11.311867 2.087747 12 C 2.439852 3.603090 3.364737 10.017478 3.477202 13 C 3.301331 4.419121 2.967163 9.999933 4.296953 14 C 4.615467 5.900642 2.476435 10.045387 5.733921 15 C 5.743526 6.938363 3.180553 10.374744 6.788689 16 C 4.729543 6.442527 1.300663 8.885580 5.999220 17 C 6.068689 8.067979 2.302818 7.749410 7.380832 18 C 5.264091 7.382408 1.381663 6.857072 6.567253 19 C 8.224865 10.370548 6.488145 1.157403 9.081981 20 C 5.637573 7.871194 2.467399 5.383584 6.858831 21 C 6.541086 8.786000 3.729545 4.825828 7.716962 22 C 7.255211 9.500261 4.874461 3.505105 8.323468 23 C 7.174302 9.384483 5.086546 2.591375 8.151594 24 C 6.358376 8.531256 4.254269 3.505661 7.339977 25 C 5.537548 7.735924 2.876123 4.827044 6.652714 26 C 4.023122 4.375573 4.426801 11.337443 4.657960 27 C 4.395609 4.489892 5.188313 11.514790 4.783617 28 C 5.476310 5.062867 6.534248 12.830128 5.627404 29 C 6.166346 5.513977 7.205057 13.913449 6.297333 30 C 5.907608 5.417295 6.681980 13.776714 6.202105 31 C 4.903155 4.865995 5.356576 12.553429 5.430106 32 H 2.098292 2.150992 6.361421 9.624993 1.081060 33 H 3.229555 2.145928 6.159722 12.257671 3.146792 34 H 3.250095 5.039145 1.920011 8.151027 4.392817 35 H 5.092197 6.131720 3.316641 10.936962 6.147879 36 H 6.943562 8.962513 3.345271 7.701455 8.240171 37 H 6.911702 9.106930 4.065510 5.629614 8.110651 38 H 8.082766 10.305926 5.830619 3.487281 9.118098 39 H 6.613941 8.678269 4.894426 3.488336 7.476717 40 H 5.132038 7.228408 2.532323 5.640006 6.226040 41 H 4.191132 4.563611 4.939683 10.716581 4.592900 42 H 7.111705 6.237876 8.277679 14.915718 7.120314 43 H 6.701046 6.082470 7.437747 14.683332 6.967180 44 H 3.266039 3.955234 4.073802 10.944640 4.121084 45 H 2.527228 4.182724 2.756296 9.189166 3.751244 46 H 5.641287 6.969474 3.005503 9.657235 6.671792 47 H 6.641868 7.926154 3.474297 10.554137 7.748313 48 H 6.090555 6.952416 4.187073 11.338822 6.994818 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390971 1.551715 0.000000 14 C 4.799087 2.544433 1.563225 0.000000 15 C 5.897785 3.918828 2.562552 1.535151 0.000000 16 C 5.462630 2.976846 2.526393 1.506937 2.481674 17 C 7.239166 4.809151 4.825258 3.916773 4.665037 18 C 6.686424 4.391023 4.275002 3.672853 4.350965 19 C 10.358455 8.947766 8.922415 8.919758 9.277893 20 C 7.391701 5.362256 5.284888 4.937154 5.489348 21 C 8.368460 6.395448 6.521928 6.142964 6.775328 22 C 9.240891 7.469346 7.586062 7.340182 7.892876 23 C 9.242320 7.658074 7.620143 7.538596 7.942872 24 C 8.367739 6.821757 6.596216 6.599911 6.886117 25 C 7.400053 5.630796 5.345119 5.240327 5.575259 26 C 3.313141 2.515599 1.525463 2.537328 2.998004 27 C 3.738789 3.583946 2.536362 3.621038 3.662666 28 C 4.396387 4.719052 3.806065 4.763660 4.651923 29 C 4.696313 5.076545 4.348405 5.118543 5.091881 30 C 4.359090 4.386281 3.844259 4.417086 4.634227 31 C 3.668999 3.103772 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221956 6.637928 7.639039 33 H 1.080374 2.860631 3.597999 4.874939 5.922450 34 H 4.401795 2.664017 1.930567 2.481923 3.077099 35 H 4.909971 2.738149 2.163835 1.091724 2.153313 36 H 8.162059 5.770285 5.884789 4.952561 5.661560 37 H 8.608935 6.547629 6.810576 6.305274 7.047601 38 H 10.072702 8.327283 8.545063 8.269007 8.869966 39 H 8.617778 7.278317 6.938187 7.076295 7.229195 40 H 6.859936 5.149794 4.634001 4.619285 4.804784 41 H 4.034636 3.830460 2.733424 3.865118 3.816604 42 H 5.526347 6.123498 5.431213 6.168418 6.054692 43 H 4.999608 5.062623 4.689743 5.088637 5.344992 44 H 2.720309 1.089660 2.184907 2.813107 4.225160 45 H 3.297645 1.089280 2.176737 2.737704 4.183420 46 H 6.079693 4.222620 2.784056 2.169344 1.091279 47 H 6.848218 4.710756 3.511996 2.171224 1.091846 48 H 5.883997 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717569 3.027146 2.500934 3.716512 1.399113 22 C 5.973059 4.402209 3.771730 2.451989 2.418992 23 C 6.320148 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933600 3.763195 2.452127 2.418944 25 C 4.161033 3.753892 2.487156 3.717376 1.398332 26 C 3.869690 6.254440 5.761919 10.288485 6.767379 27 C 4.877306 7.243272 6.561742 10.530412 7.377858 28 C 6.126845 8.530634 7.910407 11.866046 8.755177 29 C 6.576015 8.989328 8.553947 12.910125 9.549255 30 C 5.870144 8.219069 7.962906 12.722901 9.093105 31 C 4.531449 6.861622 6.611897 11.479277 7.764566 32 H 6.785593 7.984376 7.082557 8.880207 7.163590 33 H 5.739857 7.647313 7.230521 11.274113 8.085491 34 H 2.440655 4.189969 3.175372 7.094632 3.780768 35 H 2.120351 4.267115 4.331995 9.797964 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820227 2.742047 2.723898 4.581614 2.158307 38 H 6.858798 5.066160 4.644142 2.672956 3.401453 39 H 6.184491 5.870667 4.631903 2.673274 3.401499 40 H 3.784556 4.022148 2.686844 4.590156 2.148075 41 H 4.899757 7.145563 6.290582 9.775114 6.920356 42 H 7.639173 10.054599 9.629475 13.928086 10.619054 43 H 6.510917 8.775413 8.659515 13.611476 9.864681 44 H 3.387591 5.160655 5.010456 9.858906 6.122960 45 H 2.569558 3.956072 3.547206 8.105940 4.479207 46 H 2.769334 4.791498 4.198194 8.597336 5.102161 47 H 2.685137 4.464779 4.392185 9.447906 5.588111 48 H 3.436934 5.698771 5.407202 10.257734 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031839 9.070853 9.025887 7.925294 6.718643 27 C 8.702383 9.609311 9.366050 8.152018 7.069671 28 C 10.082487 10.990726 10.724963 9.489978 8.430686 29 C 10.839077 11.846272 11.706747 10.527141 9.387318 30 C 10.316605 11.422705 11.445229 10.360563 9.133058 31 C 8.963085 10.091960 10.173962 9.140552 7.882404 32 H 7.931707 8.370245 8.093429 7.335526 6.839777 33 H 9.088216 10.046359 10.106969 9.216720 8.168225 34 H 5.105142 5.995832 5.839339 4.726854 3.539185 35 H 6.797048 8.065456 8.393855 7.543039 6.170833 36 H 2.929247 4.246305 5.260324 5.271264 4.275214 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082824 41 H 8.263793 9.056475 8.681604 7.414665 6.433217 42 H 11.915792 12.912247 12.744338 11.544304 10.425934 43 H 11.040880 12.199063 12.305159 11.267168 10.007173 44 H 7.076835 8.229060 8.540039 7.772056 6.543557 45 H 5.409915 6.503118 6.798033 6.086348 4.905014 46 H 6.455289 7.444980 7.325288 6.172237 4.940582 47 H 6.782580 7.941446 8.097206 7.135608 5.821562 48 H 7.837335 8.942404 8.944917 7.837977 6.554839 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626438 5.613628 6.430609 7.190492 7.201447 33 H 3.165397 3.688437 4.093091 4.082726 3.605969 34 H 3.200432 3.617303 4.999646 5.880573 5.636123 35 H 2.762653 4.037381 4.989131 5.046226 4.094192 36 H 7.308983 8.318925 9.601060 10.029740 9.215658 37 H 8.331525 9.142546 10.508415 11.151088 10.504458 38 H 10.046136 10.630344 12.013509 12.839022 12.368973 39 H 8.149277 8.192049 9.477478 10.607211 10.582013 40 H 5.905064 6.139453 7.478410 8.484730 8.322909 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739872 3.987931 4.920298 4.975412 4.040123 45 H 3.460999 4.488558 5.708033 6.129169 5.423416 46 H 3.319644 3.649078 4.727873 5.433611 5.217419 47 H 4.007886 4.724295 5.633912 5.957108 5.405103 48 H 2.671976 3.194765 3.927401 4.236600 3.850431 31 32 33 34 35 31 C 0.000000 32 H 6.466993 0.000000 33 H 3.108920 4.161381 0.000000 34 H 4.434602 5.023416 4.980962 0.000000 35 H 2.827890 7.126656 4.780282 3.483903 0.000000 36 H 7.860881 8.795249 8.574484 5.230612 5.211472 37 H 9.129031 8.392761 9.261650 5.632914 6.806446 38 H 11.022803 9.122890 10.880894 7.018029 8.931551 39 H 9.437807 7.382134 9.493389 5.012896 8.081822 40 H 7.130822 6.479281 7.590614 2.756918 5.632941 41 H 3.363414 5.279385 4.251556 3.182731 4.521269 42 H 3.383811 7.968879 4.847075 6.933350 6.052404 43 H 2.132495 7.987243 4.103339 6.554122 4.562691 44 H 2.799974 5.158770 2.678052 3.644736 2.561349 45 H 4.098930 4.602296 3.784090 2.559296 3.028758 46 H 4.242244 7.414983 6.258861 2.653833 3.060114 47 H 4.428868 8.596083 6.840308 3.882035 2.514176 48 H 3.069540 7.888007 5.750275 3.754820 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708611 2.455983 0.000000 39 H 6.282673 4.951696 4.298186 0.000000 40 H 4.744348 4.292294 4.950949 2.470224 0.000000 41 H 8.221512 8.815229 10.099869 7.352068 5.457040 42 H 11.091010 12.233344 13.910186 11.583367 9.503089 43 H 9.723140 11.144918 13.113459 11.541449 9.239401 44 H 6.056307 7.087363 9.032889 8.286950 6.107900 45 H 4.864531 5.513089 7.318936 6.656246 4.598844 46 H 5.799059 6.885496 8.468960 6.399488 4.061795 47 H 5.351754 6.963029 8.869580 7.555278 5.164298 48 H 6.691939 8.110874 9.929637 8.105617 5.719835 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478698 5.974517 4.513825 0.000000 45 H 4.571392 7.186929 6.069470 1.770137 0.000000 46 H 3.490856 6.387335 6.050784 4.763306 4.411522 47 H 4.893559 6.870225 5.983304 4.909185 4.829085 48 H 3.557944 5.131668 4.545017 4.417849 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 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 3121.4523725721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2043 1001. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000212 0.000000715 0.000000278 2 9 0.000000383 0.000001129 0.000000642 3 9 -0.000000300 0.000000367 -0.000000124 4 8 -0.000000080 -0.000000091 -0.000000134 5 7 0.000000662 0.000000002 0.000000350 6 7 0.000000812 -0.000000655 0.000000280 7 7 0.000001031 -0.000000428 0.000000525 8 7 -0.000000300 0.000000180 -0.000000085 9 7 -0.000000536 -0.000002049 -0.000001173 10 6 0.000000947 -0.000000875 0.000000152 11 6 0.000000830 -0.000000170 0.000000564 12 6 0.000000505 0.000000094 0.000000352 13 6 -0.000000058 0.000000409 0.000000174 14 6 -0.000000148 0.000000697 0.000000135 15 6 -0.000000641 0.000000843 -0.000000047 16 6 0.000000163 0.000000306 0.000000202 17 6 -0.000000066 0.000000203 -0.000000001 18 6 -0.000000115 -0.000000056 -0.000000196 19 6 -0.000000249 -0.000001882 -0.000000808 20 6 -0.000000261 -0.000000496 -0.000000360 21 6 -0.000000137 -0.000000706 -0.000000369 22 6 -0.000000251 -0.000001111 -0.000000512 23 6 -0.000000404 -0.000001301 -0.000000759 24 6 -0.000000475 -0.000001085 -0.000000874 25 6 -0.000000423 -0.000000716 -0.000000579 26 6 0.000000038 0.000000538 0.000000247 27 6 -0.000000102 0.000000351 -0.000000021 28 6 -0.000000333 0.000000617 0.000000222 29 6 0.000000011 0.000000943 0.000000322 30 6 0.000000202 0.000001136 0.000000508 31 6 0.000000102 0.000000953 0.000000499 32 1 0.000001005 -0.000001152 0.000000162 33 1 0.000000929 0.000000248 0.000000707 34 1 -0.000000190 -0.000000150 -0.000000140 35 1 -0.000000027 0.000000961 0.000000359 36 1 -0.000000054 0.000000230 0.000000079 37 1 0.000000038 -0.000000557 -0.000000156 38 1 -0.000000084 -0.000001276 -0.000000499 39 1 -0.000000601 -0.000001307 -0.000000932 40 1 -0.000000507 -0.000000574 -0.000000553 41 1 -0.000000302 0.000000077 -0.000000161 42 1 -0.000000062 0.000001100 0.000000412 43 1 0.000000275 0.000001436 0.000000744 44 1 0.000000644 0.000000459 0.000000571 45 1 0.000000503 0.000000050 0.000000350 46 1 -0.000000758 0.000000548 -0.000000262 47 1 -0.000000762 0.000001038 -0.000000071 48 1 -0.000000640 0.000001005 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002049 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 0.000000473 RMS 0.000000100 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= 3.14D-11 DEPred=-1.30D-12 R=-2.42D+01 Trust test=-2.42D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00246 0.00307 0.00411 0.00738 Eigenvalues --- 0.00861 0.01026 0.01500 0.01545 0.01649 Eigenvalues --- 0.01822 0.01907 0.02036 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02293 0.02298 0.02302 0.02357 0.02491 Eigenvalues --- 0.02522 0.02539 0.02916 0.03244 0.04382 Eigenvalues --- 0.04739 0.04990 0.05206 0.05450 0.05536 Eigenvalues --- 0.05617 0.06000 0.06745 0.06886 0.07233 Eigenvalues --- 0.07466 0.08452 0.08553 0.09534 0.12755 Eigenvalues --- 0.15357 0.15796 0.15845 0.15981 0.15997 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16020 0.16082 0.16296 0.17303 0.17634 Eigenvalues --- 0.18803 0.19478 0.21185 0.22024 0.22287 Eigenvalues --- 0.22680 0.23057 0.23377 0.23445 0.23716 Eigenvalues --- 0.24146 0.24567 0.24816 0.24962 0.24998 Eigenvalues --- 0.25194 0.25571 0.25787 0.26091 0.26921 Eigenvalues --- 0.27574 0.29422 0.29667 0.30274 0.30973 Eigenvalues --- 0.32139 0.33037 0.34109 0.34548 0.34671 Eigenvalues --- 0.34716 0.34811 0.34949 0.35114 0.35492 Eigenvalues --- 0.35535 0.35571 0.35595 0.35620 0.35671 Eigenvalues --- 0.35808 0.35961 0.36036 0.36320 0.36396 Eigenvalues --- 0.38760 0.40601 0.40735 0.42508 0.42775 Eigenvalues --- 0.43347 0.43753 0.46092 0.46271 0.46908 Eigenvalues --- 0.47061 0.47281 0.47445 0.47592 0.47803 Eigenvalues --- 0.48372 0.48647 0.50083 0.51651 0.52267 Eigenvalues --- 0.52861 0.53138 0.54012 0.56249 0.60087 Eigenvalues --- 0.65859 0.67026 1.30605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.69279867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.08173 0.91827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.27786 R2 3.24729 -0.00000 -0.00000 0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 0.00000 2.73853 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49348 0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 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 1.56250 -0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86277 -0.00000 -0.00000 0.00000 -0.00000 1.86277 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 0.00000 -0.00000 1.79152 A7 1.78797 0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92680 0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86987 0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 -0.00000 0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 -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=-1.501054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926475 6.673667 2 9 0 -1.989275 10.819197 2.821670 3 9 0 2.367770 9.376082 -0.054728 4 8 0 1.084471 8.418424 4.470022 5 7 0 1.125813 11.197531 5.089255 6 7 0 2.143224 10.918544 5.935594 7 7 0 2.702120 12.623075 4.566794 8 7 0 -0.492352 7.381512 6.489981 9 7 0 3.769316 4.254632 11.990057 10 6 0 3.060256 11.796649 5.583633 11 6 0 1.480223 12.213058 4.284099 12 6 0 -0.101845 10.427966 5.115914 13 6 0 -0.055083 9.191364 4.179725 14 6 0 -1.351192 8.339265 4.373891 15 6 0 -1.368944 7.117928 3.443993 16 6 0 -1.478354 7.879584 5.803361 17 6 0 -2.193842 7.228712 8.034182 18 6 0 -0.874534 7.012744 7.765497 19 6 0 2.985396 4.722449 11.278582 20 6 0 0.121018 6.429809 8.682263 21 6 0 -0.114438 6.371388 10.060183 22 6 0 0.818245 5.810060 10.914147 23 6 0 2.013889 5.301810 10.397224 24 6 0 2.264385 5.361790 9.023739 25 6 0 1.322451 5.922296 8.177958 26 6 0 0.069846 9.649358 2.730011 27 6 0 1.179027 9.294922 1.966272 28 6 0 1.283498 9.734335 0.658431 29 6 0 0.320702 10.524802 0.057911 30 6 0 -0.791110 10.885643 0.808373 31 6 0 -0.892903 10.445715 2.114695 32 1 0 4.018788 11.848047 6.080889 33 1 0 0.825197 12.618325 3.526533 34 1 0 0.912722 7.973430 5.323000 35 1 0 -2.207697 8.974774 4.140681 36 1 0 -2.744102 7.002939 8.934800 37 1 0 -1.027502 6.782204 10.475308 38 1 0 0.628929 5.770879 11.980402 39 1 0 3.191633 4.967554 8.624569 40 1 0 1.511192 5.963438 7.112504 41 1 0 1.954042 8.677490 2.399007 42 1 0 0.441077 10.847310 -0.969036 43 1 0 -1.579580 11.502587 0.394511 44 1 0 -0.929774 11.081057 4.841385 45 1 0 -0.240031 10.104705 6.146903 46 1 0 -0.486816 6.499188 3.616910 47 1 0 -2.259925 6.514091 3.627462 48 1 0 -1.377236 7.427871 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917664 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647816 4.234228 4.799721 0.000000 5 N 5.481962 3.871543 5.596489 2.847560 0.000000 6 N 5.977017 5.175320 6.189795 3.085362 1.352498 7 N 7.665596 5.320584 5.658022 4.506134 2.188581 8 N 2.551363 5.245471 7.415647 2.764379 4.375214 9 N 9.342027 12.661525 13.163223 9.005359 10.139676 10 C 7.254490 5.837945 6.174933 4.068938 2.084567 11 C 6.630315 4.014843 5.259429 3.819742 1.343568 12 C 4.117844 2.996499 5.825890 2.421318 1.449167 13 C 4.045178 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994429 5.875230 2.438843 3.849283 15 C 3.697809 3.804142 5.594938 2.960282 5.057060 16 C 1.734571 4.218157 7.165848 2.938743 4.277898 17 C 1.718390 6.332749 9.531524 4.986580 5.953505 18 C 2.540040 6.338230 8.789415 4.083356 5.355008 19 C 8.187416 11.551495 12.267097 7.976856 9.148361 20 C 3.984812 7.620146 9.490175 4.756659 6.053965 21 C 4.699691 8.700236 10.839786 6.072696 7.038467 22 C 6.072297 9.922793 11.637601 6.957097 7.940328 23 C 6.758200 10.190972 11.223557 6.760831 7.982653 24 C 6.291553 9.292071 9.926922 5.609951 7.129683 25 C 4.977348 7.977280 8.988795 4.476168 6.116114 26 C 5.273562 2.370001 3.620760 2.360572 3.012961 27 C 6.427563 3.618460 2.346089 2.654422 3.657291 28 C 7.590275 4.070328 1.346323 4.037259 4.668833 29 C 7.835901 3.614004 2.350049 4.948423 5.139570 30 C 6.923950 2.343795 3.605862 4.797149 4.700831 31 C 5.610585 1.356957 4.059864 3.683406 3.672662 32 H 8.042757 6.912153 6.817790 4.792434 3.126631 33 H 6.810480 3.413933 5.071203 4.312373 2.133336 34 H 4.118818 4.772487 5.744959 0.977286 3.239580 35 H 2.847526 2.278024 6.220723 3.355049 4.117369 36 H 2.453645 7.245961 10.610120 6.049447 6.881792 37 H 4.423402 8.706348 11.363878 6.572754 7.289818 38 H 6.768927 10.780672 12.683272 7.976391 8.785406 39 H 7.115216 9.734330 9.769548 5.797318 7.455111 40 H 4.919293 7.364980 7.984302 3.632046 5.624748 41 H 6.569805 4.507250 2.584573 2.261055 3.778095 42 H 8.867506 4.502982 2.590871 5.991393 6.106914 43 H 7.360171 2.554598 4.506152 5.763594 5.427046 44 H 4.183791 2.295727 6.144319 3.359272 2.073750 45 H 3.538213 3.824595 6.766959 2.722091 2.044117 46 H 4.193709 4.642443 5.468647 2.623015 5.181004 47 H 3.433644 4.388222 6.570013 3.939718 5.961096 48 H 4.592905 3.472089 4.882130 3.366830 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445694 6.432518 0.000000 9 N 9.149231 11.237196 7.628239 0.000000 10 C 1.317532 1.358382 5.738982 9.921041 0.000000 11 C 2.200629 1.319493 5.665757 11.311864 2.087747 12 C 2.439852 3.603090 3.364735 10.017474 3.477202 13 C 3.301330 4.419121 2.967162 9.999932 4.296952 14 C 4.615467 5.900642 2.476436 10.045387 5.733920 15 C 5.743525 6.938363 3.180556 10.374748 6.788689 16 C 4.729545 6.442528 1.300663 8.885580 5.999221 17 C 6.068695 8.067984 2.302818 7.749410 7.380838 18 C 5.264094 7.382410 1.381664 6.857072 6.567256 19 C 8.224862 10.370546 6.488146 1.157403 9.081979 20 C 5.637574 7.871195 2.467399 5.383584 6.858833 21 C 6.541093 8.786007 3.729546 4.825828 7.716971 22 C 7.255217 9.500266 4.874461 3.505105 8.323475 23 C 7.174300 9.384482 5.086546 2.591375 8.151594 24 C 6.358367 8.531250 4.254269 3.505661 7.339969 25 C 5.537540 7.735918 2.876123 4.827044 6.652706 26 C 4.023119 4.375572 4.426801 11.337443 4.657957 27 C 4.395605 4.489892 5.188313 11.514791 4.783614 28 C 5.476306 5.062866 6.534248 12.830128 5.627399 29 C 6.166342 5.513975 7.205058 13.913450 6.297328 30 C 5.907604 5.417292 6.681980 13.776714 6.202101 31 C 4.903152 4.865992 5.356576 12.553429 5.430103 32 H 2.098292 2.150992 6.361421 9.624991 1.081060 33 H 3.229555 2.145928 6.159722 12.257669 3.146792 34 H 3.250093 5.039146 1.920012 8.151027 4.392816 35 H 5.092196 6.131719 3.316641 10.936962 6.147878 36 H 6.943569 8.962519 3.345271 7.701455 8.240179 37 H 6.911715 9.106942 4.065511 5.629614 8.110665 38 H 8.082775 10.305935 5.830620 3.487281 9.118108 39 H 6.613927 8.678258 4.894426 3.488336 7.476703 40 H 5.132023 7.228397 2.532322 5.640006 6.226026 41 H 4.191129 4.563613 4.939683 10.716582 4.592897 42 H 7.111700 6.237873 8.277680 14.915719 7.120309 43 H 6.701043 6.082466 7.437747 14.683332 6.967175 44 H 3.266040 3.955234 4.073799 10.944635 4.121084 45 H 2.527229 4.182724 2.756293 9.189161 3.751245 46 H 5.641287 6.969475 3.005506 9.657240 6.671792 47 H 6.641867 7.926154 3.474299 10.554142 7.748312 48 H 6.090553 6.952416 4.187075 11.338826 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390972 1.551715 0.000000 14 C 4.799087 2.544432 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535151 0.000000 16 C 5.462630 2.976846 2.526393 1.506937 2.481674 17 C 7.239169 4.809154 4.825259 3.916773 4.665036 18 C 6.686425 4.391023 4.275002 3.672853 4.350965 19 C 10.358453 8.947762 8.922414 8.919759 9.277897 20 C 7.391701 5.362255 5.284888 4.937154 5.489350 21 C 8.368464 6.395450 6.521930 6.142965 6.775329 22 C 9.240894 7.469346 7.586063 7.340183 7.892878 23 C 9.242318 7.658071 7.620142 7.538597 7.942875 24 C 8.367733 6.821751 6.596214 6.599912 6.886121 25 C 7.400047 5.630790 5.345116 5.240327 5.575263 26 C 3.313141 2.515599 1.525463 2.537328 2.998004 27 C 3.738791 3.583946 2.536362 3.621038 3.662666 28 C 4.396389 4.719052 3.806065 4.763660 4.651923 29 C 4.696313 5.076546 4.348405 5.118543 5.091881 30 C 4.359089 4.386281 3.844259 4.417086 4.634227 31 C 3.668998 3.103772 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221955 6.637927 7.639038 33 H 1.080374 2.860631 3.598001 4.874940 5.922452 34 H 4.401797 2.664016 1.930567 2.481924 3.077100 35 H 4.909969 2.738148 2.163835 1.091724 2.153313 36 H 8.162063 5.770288 5.884791 4.952560 5.661558 37 H 8.608944 6.547635 6.810580 6.305275 7.047601 38 H 10.072708 8.327286 8.545065 8.269007 8.869967 39 H 8.617768 7.278308 6.938182 7.076295 7.229200 40 H 6.859926 5.149784 4.633996 4.619285 4.804789 41 H 4.034640 3.830460 2.733424 3.865117 3.816604 42 H 5.526347 6.123498 5.431213 6.168419 6.054692 43 H 4.999606 5.062623 4.689743 5.088637 5.344992 44 H 2.720308 1.089660 2.184906 2.813106 4.225159 45 H 3.297645 1.089280 2.176737 2.737705 4.183420 46 H 6.079695 4.222620 2.784056 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717569 3.027145 2.500934 3.716512 1.399113 22 C 5.973059 4.402209 3.771730 2.451989 2.418992 23 C 6.320148 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933600 3.763195 2.452127 2.418944 25 C 4.161033 3.753893 2.487156 3.717376 1.398332 26 C 3.869691 6.254441 5.761919 10.288485 6.767379 27 C 4.877306 7.243273 6.561743 10.530413 7.377858 28 C 6.126845 8.530635 7.910408 11.866046 8.755177 29 C 6.576015 8.989329 8.553948 12.910125 9.549256 30 C 5.870144 8.219069 7.962906 12.722901 9.093106 31 C 4.531450 6.861623 6.611898 11.479276 7.764566 32 H 6.785595 7.984383 7.082561 8.880206 7.163593 33 H 5.739857 7.647314 7.230522 11.274111 8.085490 34 H 2.440656 4.189970 3.175373 7.094632 3.780768 35 H 2.120350 4.267115 4.331995 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820228 2.742046 2.723898 4.581614 2.158307 38 H 6.858798 5.066159 4.644142 2.672956 3.401453 39 H 6.184490 5.870668 4.631903 2.673274 3.401499 40 H 3.784555 4.022149 2.686844 4.590156 2.148075 41 H 4.899757 7.145564 6.290583 9.775115 6.920357 42 H 7.639173 10.054599 9.629475 13.928087 10.619054 43 H 6.510918 8.775413 8.659516 13.611475 9.864681 44 H 3.387590 5.160656 5.010454 9.858902 6.122958 45 H 2.569558 3.956075 3.547206 8.105935 4.479204 46 H 2.769334 4.791496 4.198195 8.597341 5.102164 47 H 2.685137 4.464777 4.392186 9.447910 5.588113 48 H 3.436934 5.698769 5.407203 10.257738 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031841 9.070854 9.025887 7.925292 6.718641 27 C 8.702385 9.609314 9.366051 8.152017 7.069669 28 C 10.082489 10.990728 10.724964 9.489977 8.430684 29 C 10.839079 11.846274 11.706747 10.527139 9.387317 30 C 10.316606 11.422707 11.445229 10.360561 9.133056 31 C 8.963087 10.091961 10.173961 9.140549 7.882402 32 H 7.931717 8.370254 8.093429 7.335518 6.839770 33 H 9.088219 10.046361 10.106967 9.216715 8.168220 34 H 5.105145 5.995834 5.839339 4.726851 3.539182 35 H 6.797048 8.065456 8.393854 7.543038 6.170832 36 H 2.929246 4.246304 5.260324 5.271264 4.275214 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082824 41 H 8.263796 9.056478 8.681605 7.414664 6.433216 42 H 11.915794 12.912249 12.744339 11.544303 10.425932 43 H 11.040881 12.199064 12.305158 11.267166 10.007171 44 H 7.076836 8.229059 8.540035 7.772049 6.543550 45 H 5.409916 6.503118 6.798029 6.086339 4.905005 46 H 6.455290 7.444982 7.325292 6.172243 4.940588 47 H 6.782580 7.941447 8.097209 7.135614 5.821568 48 H 7.837336 8.942406 8.944920 7.837981 6.554843 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626434 5.613623 6.430602 7.190485 7.201442 33 H 3.165401 3.688444 4.093097 4.082730 3.605971 34 H 3.200432 3.617303 4.999646 5.880574 5.636123 35 H 2.762654 4.037381 4.989132 5.046226 4.094192 36 H 7.308984 8.318925 9.601061 10.029741 9.215659 37 H 8.331528 9.142550 10.508419 11.151091 10.504461 38 H 10.046139 10.630348 12.013512 12.839025 12.368975 39 H 8.149273 8.192046 9.477475 10.607209 10.582010 40 H 5.905060 6.139449 7.478407 8.484727 8.322906 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987931 4.920299 4.975413 4.040124 45 H 3.460999 4.488558 5.708032 6.129170 5.423417 46 H 3.319644 3.649078 4.727873 5.433611 5.217419 47 H 4.007887 4.724295 5.633912 5.957108 5.405103 48 H 2.671976 3.194766 3.927401 4.236600 3.850431 31 32 33 34 35 31 C 0.000000 32 H 6.466989 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023416 4.980964 0.000000 35 H 2.827891 7.126656 4.780280 3.483903 0.000000 36 H 7.860882 8.795258 8.574486 5.230614 5.211472 37 H 9.129034 8.392778 9.261656 5.632918 6.806447 38 H 11.022805 9.122903 10.880898 7.018032 8.931552 39 H 9.437804 7.382118 9.493381 5.012892 8.081821 40 H 7.130819 6.479266 7.590606 2.756911 5.632940 41 H 3.363414 5.279381 4.251563 3.182731 4.521269 42 H 3.383811 7.968872 4.847079 6.933350 6.052404 43 H 2.132495 7.987238 4.103338 6.554122 4.562691 44 H 2.799975 5.158770 2.678050 3.644735 2.561347 45 H 4.098930 4.602297 3.784089 2.559295 3.028759 46 H 4.242244 7.414982 6.258865 2.653835 3.060114 47 H 4.428869 8.596083 6.840309 3.882037 2.514176 48 H 3.069540 7.888005 5.750278 3.754821 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317025 0.000000 38 H 4.708610 2.455983 0.000000 39 H 6.282674 4.951696 4.298186 0.000000 40 H 4.744350 4.292294 4.950949 2.470224 0.000000 41 H 8.221512 8.815233 10.099873 7.352066 5.457036 42 H 11.091011 12.233348 13.910189 11.583365 9.503086 43 H 9.723141 11.144921 13.113460 11.541446 9.239398 44 H 6.056309 7.087367 9.032890 8.286941 6.107890 45 H 4.864535 5.513095 7.318938 6.656235 4.598833 46 H 5.799057 6.885497 8.468962 6.399495 4.061803 47 H 5.351751 6.963027 8.869580 7.555286 5.164307 48 H 6.691938 8.110874 9.929638 8.105622 5.719840 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478699 5.974518 4.513826 0.000000 45 H 4.571391 7.186929 6.069471 1.770137 0.000000 46 H 3.490856 6.387335 6.050784 4.763306 4.411522 47 H 4.893559 6.870225 5.983304 4.909184 4.829085 48 H 3.557944 5.131668 4.545017 4.417849 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523680601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2248 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2210 1158. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 2 cycles NFock= 2 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 -0.000000173 0.000000736 0.000000275 2 9 0.000000354 0.000001114 0.000000652 3 9 -0.000000339 0.000000394 -0.000000085 4 8 -0.000000105 -0.000000043 -0.000000132 5 7 0.000000693 -0.000000090 0.000000358 6 7 0.000000759 -0.000000625 0.000000271 7 7 0.000001018 -0.000000516 0.000000467 8 7 -0.000000258 0.000000065 -0.000000046 9 7 -0.000000575 -0.000002045 -0.000001214 10 6 0.000000921 -0.000000766 0.000000249 11 6 0.000000891 -0.000000129 0.000000516 12 6 0.000000518 0.000000168 0.000000372 13 6 0.000000001 0.000000326 0.000000188 14 6 -0.000000155 0.000000695 0.000000113 15 6 -0.000000636 0.000000827 -0.000000062 16 6 0.000000039 0.000000348 0.000000186 17 6 -0.000000039 0.000000235 0.000000046 18 6 -0.000000106 -0.000000046 -0.000000242 19 6 -0.000000115 -0.000001948 -0.000000677 20 6 -0.000000254 -0.000000502 -0.000000339 21 6 -0.000000125 -0.000000649 -0.000000401 22 6 -0.000000328 -0.000001018 -0.000000469 23 6 -0.000000431 -0.000001292 -0.000000807 24 6 -0.000000483 -0.000001143 -0.000000973 25 6 -0.000000486 -0.000000733 -0.000000584 26 6 0.000000038 0.000000545 0.000000230 27 6 -0.000000126 0.000000369 0.000000005 28 6 -0.000000254 0.000000601 0.000000145 29 6 -0.000000007 0.000000941 0.000000349 30 6 0.000000173 0.000001126 0.000000519 31 6 0.000000127 0.000000951 0.000000466 32 1 0.000000994 -0.000001142 0.000000183 33 1 0.000000940 0.000000212 0.000000683 34 1 -0.000000196 -0.000000144 -0.000000139 35 1 -0.000000023 0.000000955 0.000000353 36 1 -0.000000053 0.000000246 0.000000076 37 1 0.000000076 -0.000000512 -0.000000153 38 1 -0.000000050 -0.000001238 -0.000000476 39 1 -0.000000611 -0.000001366 -0.000000931 40 1 -0.000000526 -0.000000621 -0.000000549 41 1 -0.000000294 0.000000087 -0.000000147 42 1 -0.000000056 0.000001098 0.000000405 43 1 0.000000274 0.000001424 0.000000739 44 1 0.000000639 0.000000461 0.000000578 45 1 0.000000500 0.000000037 0.000000349 46 1 -0.000000754 0.000000552 -0.000000259 47 1 -0.000000757 0.000001045 -0.000000070 48 1 -0.000000639 0.000001011 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 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 0.000000312 RMS 0.000000033 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= -5.91D-12 DEPred=-1.50D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00297 0.00346 0.00412 0.00644 Eigenvalues --- 0.00863 0.01010 0.01471 0.01580 0.01642 Eigenvalues --- 0.01821 0.01907 0.02050 0.02120 0.02126 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02264 0.02271 Eigenvalues --- 0.02287 0.02298 0.02304 0.02348 0.02510 Eigenvalues --- 0.02522 0.02537 0.02911 0.03238 0.04394 Eigenvalues --- 0.04724 0.04919 0.05182 0.05451 0.05530 Eigenvalues --- 0.05621 0.06007 0.06742 0.06755 0.07106 Eigenvalues --- 0.07517 0.08423 0.08560 0.09544 0.12797 Eigenvalues --- 0.15264 0.15796 0.15825 0.15985 0.15994 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16020 0.16084 0.16286 0.17260 0.17434 Eigenvalues --- 0.18809 0.19451 0.21254 0.22028 0.22278 Eigenvalues --- 0.22923 0.23213 0.23324 0.23424 0.23728 Eigenvalues --- 0.24140 0.24588 0.24824 0.24968 0.25001 Eigenvalues --- 0.25220 0.25575 0.25757 0.26092 0.26838 Eigenvalues --- 0.27446 0.29315 0.29638 0.30270 0.30941 Eigenvalues --- 0.32090 0.33043 0.34107 0.34544 0.34655 Eigenvalues --- 0.34712 0.34809 0.34943 0.35126 0.35488 Eigenvalues --- 0.35534 0.35571 0.35595 0.35617 0.35672 Eigenvalues --- 0.35805 0.35958 0.36030 0.36318 0.36381 Eigenvalues --- 0.38806 0.40574 0.40992 0.42513 0.42776 Eigenvalues --- 0.43334 0.43739 0.46082 0.46190 0.46928 Eigenvalues --- 0.47064 0.47275 0.47484 0.47599 0.47873 Eigenvalues --- 0.48324 0.48648 0.50171 0.51700 0.52278 Eigenvalues --- 0.52829 0.53189 0.54013 0.56259 0.60097 Eigenvalues --- 0.65588 0.66991 1.30609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.43916855D-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= 2.34397374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27786 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86277 -0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 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 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.074103D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926472 6.673666 2 9 0 -1.989273 10.819199 2.821671 3 9 0 2.367769 9.376081 -0.054728 4 8 0 1.084470 8.418422 4.470021 5 7 0 1.125814 11.197530 5.089254 6 7 0 2.143228 10.918541 5.935589 7 7 0 2.702119 12.623076 4.566792 8 7 0 -0.492351 7.381512 6.489982 9 7 0 3.769317 4.254635 11.990060 10 6 0 3.060258 11.796647 5.583628 11 6 0 1.480222 12.213059 4.284100 12 6 0 -0.101844 10.427965 5.115915 13 6 0 -0.055083 9.191364 4.179726 14 6 0 -1.351192 8.339265 4.373892 15 6 0 -1.368946 7.117929 3.443993 16 6 0 -1.478354 7.879583 5.803361 17 6 0 -2.193843 7.228709 8.034180 18 6 0 -0.874534 7.012742 7.765497 19 6 0 2.985396 4.722451 11.278584 20 6 0 0.121018 6.429809 8.682263 21 6 0 -0.114440 6.371385 10.060183 22 6 0 0.818243 5.810059 10.914148 23 6 0 2.013889 5.301811 10.397225 24 6 0 2.264387 5.361795 9.023741 25 6 0 1.322453 5.922300 8.177959 26 6 0 0.069847 9.649358 2.730011 27 6 0 1.179027 9.294921 1.966271 28 6 0 1.283497 9.734335 0.658431 29 6 0 0.320703 10.524803 0.057912 30 6 0 -0.791109 10.885644 0.808374 31 6 0 -0.892902 10.445716 2.114696 32 1 0 4.018793 11.848044 6.080881 33 1 0 0.825192 12.618329 3.526537 34 1 0 0.912722 7.973428 5.322999 35 1 0 -2.207697 8.974776 4.140682 36 1 0 -2.744104 7.002934 8.934798 37 1 0 -1.027505 6.782199 10.475307 38 1 0 0.628925 5.770875 11.980402 39 1 0 3.191637 4.967561 8.624571 40 1 0 1.511195 5.963443 7.112506 41 1 0 1.954042 8.677488 2.399007 42 1 0 0.441078 10.847312 -0.969035 43 1 0 -1.579579 11.502589 0.394513 44 1 0 -0.929772 11.081056 4.841387 45 1 0 -0.240028 10.104704 6.146903 46 1 0 -0.486818 6.499188 3.616908 47 1 0 -2.259928 6.514093 3.627462 48 1 0 -1.377239 7.427872 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917665 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647817 4.234228 4.799721 0.000000 5 N 5.481966 3.871542 5.596488 2.847561 0.000000 6 N 5.977023 5.175319 6.189790 3.085361 1.352498 7 N 7.665600 5.320581 5.658023 4.506137 2.188581 8 N 2.551363 5.245471 7.415647 2.764379 4.375213 9 N 9.342028 12.661525 13.163224 9.005360 10.139676 10 C 7.254495 5.837943 6.174928 4.068939 2.084567 11 C 6.630317 4.014840 5.259432 3.819746 1.343568 12 C 4.117847 2.996499 5.825890 2.421319 1.449167 13 C 4.045179 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994429 5.875230 2.438843 3.849283 15 C 3.697806 3.804141 5.594939 2.960282 5.057060 16 C 1.734572 4.218158 7.165848 2.938743 4.277898 17 C 1.718390 6.332750 9.531524 4.986580 5.953508 18 C 2.540040 6.338231 8.789415 4.083356 5.355009 19 C 8.187416 11.551495 12.267098 7.976857 9.148360 20 C 3.984812 7.620145 9.490175 4.756659 6.053965 21 C 4.699691 8.700236 10.839787 6.072698 7.038469 22 C 6.072297 9.922793 11.637602 6.957098 7.940330 23 C 6.758200 10.190972 11.223557 6.760831 7.982653 24 C 6.291553 9.292070 9.926922 5.609950 7.129681 25 C 4.977348 7.977279 8.988795 4.476166 6.116112 26 C 5.273563 2.370001 3.620760 2.360572 3.012960 27 C 6.427563 3.618460 2.346089 2.654422 3.657290 28 C 7.590275 4.070328 1.346323 4.037259 4.668833 29 C 7.835901 3.614004 2.350049 4.948423 5.139569 30 C 6.923951 2.343795 3.605862 4.797149 4.700829 31 C 5.610586 1.356957 4.059864 3.683406 3.672661 32 H 8.042763 6.912151 6.817784 4.792434 3.126631 33 H 6.810481 3.413931 5.071211 4.312378 2.133336 34 H 4.118819 4.772487 5.744959 0.977286 3.239580 35 H 2.847526 2.278025 6.220724 3.355049 4.117368 36 H 2.453645 7.245962 10.610120 6.049448 6.881796 37 H 4.423402 8.706349 11.363879 6.572756 7.289822 38 H 6.768926 10.780672 12.683274 7.976393 8.785409 39 H 7.115217 9.734328 9.769547 5.797317 7.455106 40 H 4.919293 7.364978 7.984301 3.632044 5.624743 41 H 6.569805 4.507250 2.584573 2.261055 3.778095 42 H 8.867507 4.502982 2.590871 5.991393 6.106912 43 H 7.360172 2.554598 4.506152 5.763594 5.427044 44 H 4.183793 2.295727 6.144320 3.359272 2.073750 45 H 3.538217 3.824596 6.766959 2.722091 2.044118 46 H 4.193707 4.642442 5.468647 2.623015 5.181005 47 H 3.433641 4.388222 6.570014 3.939717 5.961097 48 H 4.592903 3.472088 4.882131 3.366830 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432518 0.000000 9 N 9.149230 11.237198 7.628239 0.000000 10 C 1.317532 1.358382 5.738983 9.921042 0.000000 11 C 2.200630 1.319493 5.665757 11.311864 2.087747 12 C 2.439852 3.603090 3.364733 10.017472 3.477202 13 C 3.301328 4.419122 2.967162 9.999932 4.296952 14 C 4.615467 5.900642 2.476436 10.045388 5.733920 15 C 5.743524 6.938364 3.180557 10.374751 6.788689 16 C 4.729546 6.442530 1.300663 8.885581 5.999223 17 C 6.068701 8.067987 2.302818 7.749411 7.380843 18 C 5.264097 7.382412 1.381663 6.857072 6.567259 19 C 8.224862 10.370548 6.488146 1.157403 9.081981 20 C 5.637576 7.871197 2.467399 5.383584 6.858836 21 C 6.541098 8.786011 3.729546 4.825828 7.716976 22 C 7.255220 9.500270 4.874461 3.505105 8.323480 23 C 7.174300 9.384484 5.086546 2.591375 8.151595 24 C 6.358364 8.531249 4.254268 3.505662 7.339967 25 C 5.537538 7.735917 2.876123 4.827045 6.652705 26 C 4.023116 4.375571 4.426801 11.337443 4.657954 27 C 4.395601 4.489892 5.188313 11.514791 4.783610 28 C 5.476302 5.062865 6.534248 12.830129 5.627395 29 C 6.166338 5.513973 7.205058 13.913450 6.297324 30 C 5.907601 5.417289 6.681980 13.776714 6.202097 31 C 4.903150 4.865990 5.356576 12.553429 5.430100 32 H 2.098292 2.150992 6.361422 9.624993 1.081060 33 H 3.229555 2.145928 6.159722 12.257669 3.146792 34 H 3.250093 5.039149 1.920011 8.151028 4.392817 35 H 5.092196 6.131717 3.316641 10.936962 6.147878 36 H 6.943576 8.962523 3.345271 7.701455 8.240185 37 H 6.911723 9.106947 4.065511 5.629614 8.110673 38 H 8.082780 10.305940 5.830620 3.487282 9.118115 39 H 6.613921 8.678255 4.894426 3.488336 7.476698 40 H 5.132017 7.228394 2.532322 5.640006 6.226021 41 H 4.191125 4.563615 4.939683 10.716583 4.592894 42 H 7.111696 6.237871 8.277680 14.915719 7.120304 43 H 6.701040 6.082462 7.437747 14.683332 6.967171 44 H 3.266041 3.955233 4.073797 10.944632 4.121084 45 H 2.527231 4.182724 2.756291 9.189158 3.751246 46 H 5.641286 6.969477 3.005508 9.657244 6.671792 47 H 6.641867 7.926155 3.474301 10.554146 7.748313 48 H 6.090552 6.952416 4.187077 11.338829 6.994816 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799088 2.544432 1.563224 0.000000 15 C 5.897787 3.918828 2.562552 1.535152 0.000000 16 C 5.462631 2.976846 2.526393 1.506937 2.481674 17 C 7.239171 4.809155 4.825259 3.916773 4.665035 18 C 6.686426 4.391023 4.275002 3.672853 4.350966 19 C 10.358453 8.947761 8.922414 8.919759 9.277900 20 C 7.391702 5.362253 5.284888 4.937154 5.489351 21 C 8.368466 6.395450 6.521931 6.142965 6.775329 22 C 9.240896 7.469346 7.586064 7.340183 7.892879 23 C 9.242318 7.658069 7.620142 7.538597 7.942878 24 C 8.367732 6.821747 6.596213 6.599912 6.886124 25 C 7.400046 5.630787 5.345115 5.240327 5.575266 26 C 3.313143 2.515599 1.525463 2.537329 2.998004 27 C 3.738794 3.583946 2.536362 3.621039 3.662666 28 C 4.396391 4.719052 3.806065 4.763660 4.651923 29 C 4.696314 5.076546 4.348405 5.118544 5.091881 30 C 4.359088 4.386281 3.844259 4.417086 4.634227 31 C 3.668997 3.103772 2.557281 3.122680 3.614943 32 H 3.131453 4.464015 5.221954 6.637927 7.639038 33 H 1.080374 2.860631 3.598004 4.874940 5.922454 34 H 4.401800 2.664016 1.930566 2.481924 3.077101 35 H 4.909968 2.738148 2.163835 1.091724 2.153313 36 H 8.162066 5.770290 5.884792 4.952560 5.661557 37 H 8.608947 6.547636 6.810582 6.305275 7.047601 38 H 10.072710 8.327286 8.545066 8.269008 8.869968 39 H 8.617765 7.278303 6.938181 7.076296 7.229204 40 H 6.859923 5.149779 4.633994 4.619285 4.804793 41 H 4.034644 3.830460 2.733424 3.865118 3.816604 42 H 5.526348 6.123498 5.431213 6.168419 6.054692 43 H 4.999604 5.062623 4.689743 5.088638 5.344992 44 H 2.720307 1.089660 2.184906 2.813105 4.225158 45 H 3.297644 1.089280 2.176737 2.737705 4.183420 46 H 6.079697 4.222620 2.784056 2.169344 1.091279 47 H 6.848220 4.710755 3.511996 2.171224 1.091846 48 H 5.883999 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605452 5.699673 0.000000 20 C 3.598321 2.533147 1.473566 4.226182 0.000000 21 C 4.717569 3.027145 2.500933 3.716513 1.399113 22 C 5.973059 4.402209 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933600 3.763195 2.452128 2.418944 25 C 4.161033 3.753893 2.487156 3.717377 1.398332 26 C 3.869691 6.254442 5.761919 10.288485 6.767379 27 C 4.877306 7.243273 6.561743 10.530414 7.377858 28 C 6.126845 8.530635 7.910408 11.866047 8.755177 29 C 6.576016 8.989329 8.553948 12.910126 9.549256 30 C 5.870145 8.219070 7.962906 12.722901 9.093106 31 C 4.531450 6.861623 6.611898 11.479277 7.764566 32 H 6.785597 7.984389 7.082565 8.880208 7.163596 33 H 5.739857 7.647315 7.230522 11.274111 8.085490 34 H 2.440656 4.189971 3.175373 7.094633 3.780768 35 H 2.120351 4.267115 4.331994 9.797965 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820228 2.742045 2.723898 4.581614 2.158307 38 H 6.858798 5.066159 4.644142 2.672956 3.401453 39 H 6.184490 5.870668 4.631903 2.673274 3.401499 40 H 3.784555 4.022149 2.686844 4.590156 2.148075 41 H 4.899757 7.145564 6.290583 9.775116 6.920357 42 H 7.639174 10.054600 9.629475 13.928088 10.619055 43 H 6.510918 8.775414 8.659516 13.611475 9.864681 44 H 3.387589 5.160657 5.010453 9.858899 6.122956 45 H 2.569559 3.956078 3.547205 8.105933 4.479202 46 H 2.769334 4.791495 4.198196 8.597345 5.102166 47 H 2.685137 4.464775 4.392186 9.447914 5.588115 48 H 3.436934 5.698768 5.407203 10.257741 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031842 9.070855 9.025887 7.925291 6.718640 27 C 8.702386 9.609315 9.366051 8.152016 7.069668 28 C 10.082490 10.990729 10.724964 9.489977 8.430684 29 C 10.839080 11.846275 11.706747 10.527139 9.387316 30 C 10.316607 11.422707 11.445229 10.360560 9.133056 31 C 8.963087 10.091962 10.173961 9.140549 7.882401 32 H 7.931724 8.370260 8.093431 7.335516 6.839768 33 H 9.088220 10.046361 10.106967 9.216714 8.168219 34 H 5.105146 5.995835 5.839339 4.726851 3.539181 35 H 6.797047 8.065456 8.393854 7.543038 6.170832 36 H 2.929245 4.246303 5.260324 5.271264 4.275214 37 H 1.083875 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082823 41 H 8.263797 9.056479 8.681606 7.414664 6.433215 42 H 11.915795 12.912250 12.744339 11.544302 10.425932 43 H 11.040882 12.199065 12.305158 11.267165 10.007170 44 H 7.076835 8.229058 8.540032 7.772045 6.543546 45 H 5.409916 6.503117 6.798026 6.086335 4.905001 46 H 6.455292 7.444984 7.325295 6.172247 4.940592 47 H 6.782580 7.941448 8.097212 7.135618 5.821572 48 H 7.837337 8.942408 8.944923 7.837984 6.554846 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626431 5.613619 6.430596 7.190479 7.201437 33 H 3.165405 3.688450 4.093104 4.082735 3.605973 34 H 3.200432 3.617303 4.999646 5.880574 5.636123 35 H 2.762654 4.037382 4.989132 5.046227 4.094193 36 H 7.308985 8.318926 9.601061 10.029741 9.215660 37 H 8.331529 9.142551 10.508420 11.151093 10.504462 38 H 10.046140 10.630349 12.013513 12.839027 12.368976 39 H 8.149272 8.192045 9.477474 10.607208 10.582009 40 H 5.905058 6.139447 7.478406 8.484726 8.322904 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987932 4.920299 4.975414 4.040124 45 H 3.460999 4.488557 5.708032 6.129170 5.423417 46 H 3.319644 3.649078 4.727873 5.433611 5.217418 47 H 4.007887 4.724296 5.633912 5.957108 5.405103 48 H 2.671977 3.194766 3.927402 4.236601 3.850431 31 32 33 34 35 31 C 0.000000 32 H 6.466985 0.000000 33 H 3.108922 4.161381 0.000000 34 H 4.434602 5.023416 4.980968 0.000000 35 H 2.827891 7.126655 4.780279 3.483903 0.000000 36 H 7.860883 8.795266 8.574486 5.230614 5.211472 37 H 9.129035 8.392788 9.261657 5.632919 6.806446 38 H 11.022806 9.122912 10.880899 7.018033 8.931551 39 H 9.437802 7.382113 9.493380 5.012890 8.081821 40 H 7.130817 6.479261 7.590604 2.756908 5.632940 41 H 3.363414 5.279377 4.251571 3.182731 4.521270 42 H 3.383811 7.968866 4.847083 6.933350 6.052405 43 H 2.132495 7.987233 4.103338 6.554122 4.562692 44 H 2.799975 5.158771 2.678047 3.644734 2.561346 45 H 4.098931 4.602298 3.784088 2.559294 3.028759 46 H 4.242243 7.414982 6.258868 2.653835 3.060114 47 H 4.428869 8.596083 6.840311 3.882037 2.514177 48 H 3.069540 7.888003 5.750280 3.754822 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317024 0.000000 38 H 4.708609 2.455983 0.000000 39 H 6.282674 4.951696 4.298186 0.000000 40 H 4.744350 4.292294 4.950949 2.470224 0.000000 41 H 8.221513 8.815235 10.099875 7.352065 5.457035 42 H 11.091011 12.233349 13.910191 11.583364 9.503085 43 H 9.723142 11.144921 13.113461 11.541445 9.239397 44 H 6.056310 7.087367 9.032889 8.286937 6.107885 45 H 4.864538 5.513096 7.318938 6.656230 4.598827 46 H 5.799056 6.885497 8.468964 6.399500 4.061808 47 H 5.351749 6.963026 8.869581 7.555291 5.164312 48 H 6.691936 8.110874 9.929639 8.105626 5.719844 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478699 5.974518 4.513827 0.000000 45 H 4.571391 7.186929 6.069471 1.770137 0.000000 46 H 3.490856 6.387335 6.050784 4.763305 4.411522 47 H 4.893559 6.870225 5.983304 4.909183 4.829086 48 H 3.557945 5.131668 4.545017 4.417848 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522981037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3067 1516. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000030 0.000000697 0.000000250 2 9 0.000000360 0.000001114 0.000000659 3 9 -0.000000371 0.000000398 -0.000000073 4 8 -0.000000133 -0.000000036 -0.000000097 5 7 0.000000663 -0.000000123 0.000000394 6 7 0.000000745 -0.000000622 0.000000193 7 7 0.000001028 -0.000000514 0.000000453 8 7 -0.000000246 0.000000094 -0.000000135 9 7 -0.000000419 -0.000002131 -0.000001068 10 6 0.000000948 -0.000000766 0.000000280 11 6 0.000000910 -0.000000112 0.000000537 12 6 0.000000497 0.000000195 0.000000383 13 6 0.000000034 0.000000322 0.000000170 14 6 -0.000000170 0.000000680 0.000000150 15 6 -0.000000618 0.000000823 -0.000000059 16 6 -0.000000106 0.000000441 0.000000075 17 6 -0.000000117 0.000000235 0.000000075 18 6 -0.000000168 -0.000000054 -0.000000173 19 6 -0.000000633 -0.000001641 -0.000001150 20 6 -0.000000241 -0.000000514 -0.000000318 21 6 -0.000000087 -0.000000715 -0.000000277 22 6 -0.000000061 -0.000001161 -0.000000566 23 6 -0.000000318 -0.000001355 -0.000000709 24 6 -0.000000493 -0.000001152 -0.000000643 25 6 -0.000000363 -0.000000770 -0.000000552 26 6 0.000000022 0.000000553 0.000000222 27 6 -0.000000161 0.000000371 0.000000033 28 6 -0.000000192 0.000000584 0.000000106 29 6 -0.000000027 0.000000950 0.000000360 30 6 0.000000162 0.000001135 0.000000530 31 6 0.000000154 0.000000935 0.000000466 32 1 0.000000999 -0.000001140 0.000000180 33 1 0.000000932 0.000000207 0.000000678 34 1 -0.000000157 -0.000000142 -0.000000147 35 1 -0.000000016 0.000000938 0.000000362 36 1 -0.000000042 0.000000238 0.000000072 37 1 0.000000043 -0.000000510 -0.000000158 38 1 -0.000000069 -0.000001237 -0.000000539 39 1 -0.000000656 -0.000001325 -0.000000934 40 1 -0.000000526 -0.000000601 -0.000000591 41 1 -0.000000297 0.000000084 -0.000000147 42 1 -0.000000053 0.000001100 0.000000398 43 1 0.000000277 0.000001427 0.000000735 44 1 0.000000644 0.000000456 0.000000589 45 1 0.000000514 0.000000035 0.000000335 46 1 -0.000000766 0.000000552 -0.000000268 47 1 -0.000000757 0.000001046 -0.000000071 48 1 -0.000000639 0.000001014 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002131 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 0.000000224 RMS 0.000000039 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 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00287 0.00316 0.00410 0.00673 Eigenvalues --- 0.00863 0.01013 0.01485 0.01557 0.01643 Eigenvalues --- 0.01821 0.01906 0.02038 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02213 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02264 0.02271 Eigenvalues --- 0.02287 0.02298 0.02302 0.02350 0.02501 Eigenvalues --- 0.02520 0.02537 0.02912 0.03242 0.04389 Eigenvalues --- 0.04732 0.04943 0.05186 0.05454 0.05533 Eigenvalues --- 0.05620 0.06003 0.06743 0.06826 0.07165 Eigenvalues --- 0.07448 0.08430 0.08553 0.09534 0.12783 Eigenvalues --- 0.15293 0.15815 0.15833 0.15984 0.15995 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16020 0.16083 0.16283 0.17283 0.17512 Eigenvalues --- 0.18797 0.19463 0.21243 0.22027 0.22292 Eigenvalues --- 0.22871 0.23133 0.23351 0.23410 0.23721 Eigenvalues --- 0.24142 0.24582 0.24820 0.24966 0.24999 Eigenvalues --- 0.25204 0.25581 0.25770 0.26084 0.26858 Eigenvalues --- 0.27488 0.29363 0.29633 0.30269 0.30973 Eigenvalues --- 0.32114 0.33041 0.34087 0.34548 0.34662 Eigenvalues --- 0.34714 0.34819 0.34950 0.35120 0.35491 Eigenvalues --- 0.35535 0.35572 0.35596 0.35621 0.35677 Eigenvalues --- 0.35805 0.35959 0.36033 0.36313 0.36386 Eigenvalues --- 0.38783 0.40611 0.40822 0.42549 0.42776 Eigenvalues --- 0.43343 0.43769 0.46096 0.46260 0.46924 Eigenvalues --- 0.47066 0.47278 0.47455 0.47625 0.47844 Eigenvalues --- 0.48352 0.48652 0.50171 0.51689 0.52281 Eigenvalues --- 0.52839 0.53168 0.54009 0.56266 0.60103 Eigenvalues --- 0.65786 0.66993 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.12361703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34752159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 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-0.00000 -0.00000 0.00060 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 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.065217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926443 6.673656 2 9 0 -1.989266 10.819213 2.821681 3 9 0 2.367758 9.376072 -0.054736 4 8 0 1.084467 8.418409 4.470014 5 7 0 1.125827 11.197520 5.089253 6 7 0 2.143250 10.918518 5.935573 7 7 0 2.702132 12.623065 4.566787 8 7 0 -0.492352 7.381518 6.489984 9 7 0 3.769322 4.254670 11.990075 10 6 0 3.060280 11.796624 5.583609 11 6 0 1.480229 12.213056 4.284106 12 6 0 -0.101833 10.427959 5.115918 13 6 0 -0.055082 9.191360 4.179725 14 6 0 -1.351196 8.339270 4.373893 15 6 0 -1.368963 7.117937 3.443988 16 6 0 -1.478357 7.879580 5.803360 17 6 0 -2.193852 7.228681 8.034171 18 6 0 -0.874539 7.012734 7.765495 19 6 0 2.985400 4.722479 11.278595 20 6 0 0.121016 6.429809 8.682264 21 6 0 -0.114458 6.371360 10.060181 22 6 0 0.818227 5.810042 10.914149 23 6 0 2.013891 5.301829 10.397234 24 6 0 2.264404 5.361838 9.023753 25 6 0 1.322468 5.922334 8.177968 26 6 0 0.069846 9.649358 2.730012 27 6 0 1.179021 9.294916 1.966267 28 6 0 1.283490 9.734332 0.658428 29 6 0 0.320699 10.524809 0.057914 30 6 0 -0.791107 10.885655 0.808381 31 6 0 -0.892900 10.445723 2.114701 32 1 0 4.018821 11.848012 6.080851 33 1 0 0.825192 12.618337 3.526555 34 1 0 0.912721 7.973421 5.322996 35 1 0 -2.207697 8.974787 4.140690 36 1 0 -2.744116 7.002894 8.934784 37 1 0 -1.027538 6.782147 10.475299 38 1 0 0.628897 5.770839 11.980400 39 1 0 3.191668 4.967631 8.624589 40 1 0 1.511223 5.963496 7.112518 41 1 0 1.954033 8.677476 2.398998 42 1 0 0.441074 10.847319 -0.969033 43 1 0 -1.579574 11.502606 0.394523 44 1 0 -0.929760 11.081053 4.841396 45 1 0 -0.240014 10.104695 6.146907 46 1 0 -0.486838 6.499190 3.616896 47 1 0 -2.259947 6.514106 3.627459 48 1 0 -1.377260 7.427885 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714960 5.416648 0.000000 4 O 4.647822 4.234229 4.799720 0.000000 5 N 5.481991 3.871538 5.596489 2.847565 0.000000 6 N 5.977054 5.175314 6.189777 3.085357 1.352498 7 N 7.665625 5.320572 5.658025 4.506144 2.188581 8 N 2.551363 5.245469 7.415648 2.764377 4.375206 9 N 9.342027 12.661517 13.163229 9.005359 10.139654 10 C 7.254525 5.837936 6.174916 4.068939 2.084567 11 C 6.630339 4.014832 5.259442 3.819756 1.343568 12 C 4.117870 2.996499 5.825891 2.421320 1.449167 13 C 4.045188 2.869714 4.882103 1.407229 2.499293 14 C 2.847112 2.994431 5.875230 2.438843 3.849283 15 C 3.697790 3.804140 5.594937 2.960283 5.057061 16 C 1.734572 4.218161 7.165848 2.938744 4.277902 17 C 1.718390 6.332758 9.531525 4.986586 5.953527 18 C 2.540040 6.338232 8.789417 4.083359 5.355013 19 C 8.187416 11.551488 12.267103 7.976856 9.148341 20 C 3.984813 7.620144 9.490178 4.756661 6.053961 21 C 4.699690 8.700240 10.839798 6.072709 7.038483 22 C 6.072296 9.922794 11.637613 6.957107 7.940337 23 C 6.758200 10.190966 11.223562 6.760831 7.982637 24 C 6.291554 9.292058 9.926919 5.609939 7.129645 25 C 4.977349 7.977269 8.988790 4.476154 6.116079 26 C 5.273570 2.370001 3.620760 2.360572 3.012959 27 C 6.427566 3.618460 2.346089 2.654421 3.657290 28 C 7.590277 4.070327 1.346324 4.037258 4.668832 29 C 7.835905 3.614004 2.350049 4.948423 5.139567 30 C 6.923957 2.343795 3.605861 4.797149 4.700826 31 C 5.610594 1.356957 4.059864 3.683406 3.672657 32 H 8.042795 6.912143 6.817765 4.792432 3.126631 33 H 6.810498 3.413922 5.071236 4.312392 2.133337 34 H 4.118825 4.772487 5.744959 0.977286 3.239578 35 H 2.847527 2.278027 6.220725 3.355049 4.117365 36 H 2.453645 7.245972 10.610122 6.049454 6.881820 37 H 4.423400 8.706360 11.363895 6.572775 7.289856 38 H 6.768925 10.780677 12.683290 7.976407 8.785426 39 H 7.115219 9.734312 9.769538 5.797298 7.455053 40 H 4.919297 7.364963 7.984288 3.632016 5.624690 41 H 6.569807 4.507250 2.584573 2.261054 3.778097 42 H 8.867510 4.502982 2.590872 5.991392 6.106910 43 H 7.360179 2.554597 4.506153 5.763594 5.427040 44 H 4.183814 2.295727 6.144322 3.359272 2.073749 45 H 3.538245 3.824597 6.766959 2.722091 2.044119 46 H 4.193692 4.642440 5.468642 2.623015 5.181006 47 H 3.433615 4.388222 6.570013 3.939718 5.961097 48 H 4.592889 3.472086 4.882132 3.366833 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432514 0.000000 9 N 9.149206 11.237177 7.628240 0.000000 10 C 1.317532 1.358382 5.738978 9.921019 0.000000 11 C 2.200630 1.319493 5.665751 11.311844 2.087747 12 C 2.439853 3.603090 3.364724 10.017453 3.477202 13 C 3.301325 4.419123 2.967158 9.999927 4.296949 14 C 4.615466 5.900642 2.476437 10.045391 5.733919 15 C 5.743522 6.938366 3.180568 10.374771 6.788687 16 C 4.729552 6.442534 1.300663 8.885581 5.999229 17 C 6.068728 8.068010 2.302818 7.749410 7.380871 18 C 5.264106 7.382419 1.381664 6.857072 6.567269 19 C 8.224841 10.370530 6.488147 1.157403 9.081961 20 C 5.637575 7.871197 2.467400 5.383584 6.858837 21 C 6.541122 8.786033 3.729548 4.825828 7.717003 22 C 7.255235 9.500284 4.874463 3.505105 8.323498 23 C 7.174284 9.384471 5.086547 2.591375 8.151581 24 C 6.358319 8.531212 4.254268 3.505661 7.339924 25 C 5.537497 7.735884 2.876122 4.827044 6.652667 26 C 4.023108 4.375569 4.426800 11.337440 4.657946 27 C 4.395590 4.489894 5.188313 11.514793 4.783601 28 C 5.476289 5.062864 6.534248 12.830131 5.627383 29 C 6.166326 5.513967 7.205058 13.913450 6.297311 30 C 5.907591 5.417281 6.681979 13.776711 6.202085 31 C 4.903142 4.865983 5.356575 12.553424 5.430090 32 H 2.098292 2.150992 6.361418 9.624969 1.081060 33 H 3.229555 2.145928 6.159716 12.257650 3.146792 34 H 3.250084 5.039150 1.920011 8.151026 4.392813 35 H 5.092194 6.131714 3.316639 10.936960 6.147875 36 H 6.943610 8.962551 3.345271 7.701455 8.240220 37 H 6.911771 9.106991 4.065514 5.629613 8.110726 38 H 8.082809 10.305968 5.830622 3.487281 9.118149 39 H 6.613852 8.678196 4.894425 3.488336 7.476628 40 H 5.131949 7.228338 2.532320 5.640006 6.225955 41 H 4.191113 4.563621 4.939683 10.716587 4.592887 42 H 7.111684 6.237865 8.277680 14.915720 7.120290 43 H 6.701031 6.082452 7.437746 14.683327 6.967159 44 H 3.266043 3.955231 4.073786 10.944610 4.121085 45 H 2.527236 4.182725 2.756278 9.189134 3.751249 46 H 5.641284 6.969481 3.005523 9.657271 6.671792 47 H 6.641866 7.926156 3.474312 10.554168 7.748312 48 H 6.090549 6.952417 4.187086 11.338850 6.994813 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390977 1.551715 0.000000 14 C 4.799088 2.544431 1.563224 0.000000 15 C 5.897790 3.918828 2.562552 1.535152 0.000000 16 C 5.462634 2.976849 2.526394 1.506938 2.481674 17 C 7.239188 4.809170 4.825266 3.916773 4.665028 18 C 6.686430 4.391023 4.275004 3.672854 4.350970 19 C 10.358435 8.947743 8.922409 8.919762 9.277918 20 C 7.391698 5.362246 5.284887 4.937156 5.489362 21 C 8.368481 6.395458 6.521938 6.142968 6.775335 22 C 9.240904 7.469347 7.586069 7.340186 7.892888 23 C 9.242304 7.658054 7.620139 7.538600 7.942895 24 C 8.367698 6.821718 6.596200 6.599914 6.886147 25 C 7.400016 5.630758 5.345102 5.240328 5.575287 26 C 3.313146 2.515600 1.525463 2.537328 2.998003 27 C 3.738802 3.583947 2.536362 3.621038 3.662665 28 C 4.396399 4.719053 3.806065 4.763659 4.651922 29 C 4.696316 5.076546 4.348405 5.118544 5.091879 30 C 4.359085 4.386281 3.844260 4.417087 4.634225 31 C 3.668994 3.103773 2.557282 3.122680 3.614941 32 H 3.131453 4.464015 5.221950 6.637926 7.639035 33 H 1.080374 2.860630 3.598011 4.874942 5.922459 34 H 4.401802 2.664011 1.930566 2.481927 3.077110 35 H 4.909965 2.738146 2.163834 1.091724 2.153314 36 H 8.162088 5.770308 5.884799 4.952560 5.661547 37 H 8.608980 6.547659 6.810597 6.305279 7.047600 38 H 10.072729 8.327295 8.545076 8.269011 8.869974 39 H 8.617714 7.278262 6.938162 7.076297 7.229232 40 H 6.859874 5.149736 4.633971 4.619286 4.804822 41 H 4.034656 3.830461 2.733424 3.865117 3.816604 42 H 5.526350 6.123499 5.431213 6.168419 6.054690 43 H 4.999598 5.062623 4.689743 5.088638 5.344990 44 H 2.720303 1.089660 2.184906 2.813103 4.225155 45 H 3.297643 1.089280 2.176737 2.737705 4.183421 46 H 6.079702 4.222620 2.784056 2.169343 1.091279 47 H 6.848221 4.710755 3.511996 2.171224 1.091846 48 H 5.884002 4.244486 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027143 2.500933 3.716512 1.399113 22 C 5.973060 4.402207 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452127 2.418944 25 C 4.161033 3.753895 2.487156 3.717376 1.398332 26 C 3.869692 6.254447 5.761921 10.288483 6.767379 27 C 4.877306 7.243276 6.561745 10.530415 7.377860 28 C 6.126845 8.530638 7.910410 11.866049 8.755179 29 C 6.576016 8.989332 8.553950 12.910126 9.549257 30 C 5.870146 8.219075 7.962908 12.722898 9.093106 31 C 4.531452 6.861629 6.611900 11.479272 7.764565 32 H 6.785603 7.984421 7.082577 8.880188 7.163599 33 H 5.739860 7.647327 7.230523 11.274094 8.085485 34 H 2.440658 4.189976 3.175377 7.094631 3.780770 35 H 2.120350 4.267114 4.331993 9.797963 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742041 2.723898 4.581614 2.158308 38 H 6.858799 5.066156 4.644141 2.672956 3.401453 39 H 6.184490 5.870670 4.631903 2.673274 3.401499 40 H 3.784555 4.022153 2.686845 4.590156 2.148075 41 H 4.899757 7.145567 6.290585 9.775120 6.920360 42 H 7.639175 10.054603 9.629478 13.928089 10.619056 43 H 6.510920 8.775419 8.659517 13.611471 9.864681 44 H 3.387590 5.160669 5.010451 9.858879 6.122946 45 H 2.569563 3.956097 3.547206 8.105910 4.479193 46 H 2.769334 4.791489 4.198203 8.597370 5.102181 47 H 2.685135 4.464761 4.392189 9.447935 5.588125 48 H 3.436934 5.698762 5.407208 10.257761 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031850 9.070861 9.025886 7.925282 6.718630 27 C 8.702396 9.609323 9.366053 8.152010 7.069661 28 C 10.082499 10.990738 10.724967 9.489972 8.430678 29 C 10.839088 11.846282 11.706748 10.527133 9.387310 30 C 10.316613 11.422712 11.445227 10.360552 9.133048 31 C 8.963094 10.091966 10.173958 9.140539 7.882392 32 H 7.931757 8.370284 8.093418 7.335469 6.839728 33 H 9.088229 10.046366 10.106954 9.216685 8.168193 34 H 5.105156 5.995843 5.839338 4.726840 3.539169 35 H 6.797047 8.065455 8.393853 7.543036 6.170830 36 H 2.929241 4.246300 5.260324 5.271267 4.275217 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867324 3.388191 2.140583 1.082823 41 H 8.263809 9.056490 8.681609 7.414658 6.433208 42 H 11.915803 12.912258 12.744341 11.544297 10.425926 43 H 11.040887 12.199068 12.305155 11.267156 10.007162 44 H 7.076838 8.229055 8.540015 7.772015 6.543518 45 H 5.409923 6.503116 6.798006 6.086300 4.904967 46 H 6.455302 7.444999 7.325319 6.172277 4.940620 47 H 6.782581 7.941455 8.097231 7.135647 5.821599 48 H 7.837343 8.942418 8.944940 7.838007 6.554866 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626420 5.613605 6.430579 7.190462 7.201422 33 H 3.165417 3.688471 4.093126 4.082750 3.605979 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762655 4.037383 4.989134 5.046229 4.094195 36 H 7.308991 8.318929 9.601064 10.029745 9.215666 37 H 8.331544 9.142567 10.508435 11.151107 10.504475 38 H 10.046150 10.630362 12.013527 12.839038 12.368984 39 H 8.149257 8.192032 9.477463 10.607196 10.581995 40 H 5.905040 6.139430 7.478391 8.484713 8.322891 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987933 4.920301 4.975416 4.040126 45 H 3.460999 4.488557 5.708032 6.129170 5.423418 46 H 3.319641 3.649074 4.727868 5.433606 5.217414 47 H 4.007887 4.724295 5.633911 5.957108 5.405103 48 H 2.671977 3.194768 3.927402 4.236599 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466974 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023410 4.980973 0.000000 35 H 2.827893 7.126652 4.780275 3.483904 0.000000 36 H 7.860890 8.795306 8.574502 5.230620 5.211471 37 H 9.129048 8.392848 9.261682 5.632936 6.806447 38 H 11.022814 9.122955 10.880912 7.018045 8.931550 39 H 9.437787 7.382034 9.493337 5.012873 8.081819 40 H 7.130802 6.479190 7.590564 2.756881 5.632938 41 H 3.363414 5.279364 4.251594 3.182732 4.521270 42 H 3.383811 7.968846 4.847098 6.933351 6.052407 43 H 2.132495 7.987218 4.103338 6.554122 4.562694 44 H 2.799976 5.158772 2.678041 3.644729 2.561341 45 H 4.098931 4.602303 3.784085 2.559288 3.028757 46 H 4.242240 7.414979 6.258876 2.653846 3.060114 47 H 4.428868 8.596081 6.840314 3.882045 2.514177 48 H 3.069538 7.887999 5.750288 3.754831 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.708604 2.455982 0.000000 39 H 6.282678 4.951696 4.298186 0.000000 40 H 4.744355 4.292295 4.950949 2.470224 0.000000 41 H 8.221515 8.815252 10.099890 7.352052 5.457016 42 H 11.091015 12.233363 13.910202 11.583353 9.503073 43 H 9.723148 11.144933 13.113468 11.541431 9.239384 44 H 6.056326 7.087385 9.032894 8.286897 6.107846 45 H 4.864561 5.513121 7.318945 6.656184 4.598778 46 H 5.799047 6.885500 8.468976 6.399536 4.061845 47 H 5.351731 6.963016 8.869582 7.555329 5.164351 48 H 6.691927 8.110875 9.929647 8.105654 5.719870 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478700 5.974521 4.513828 0.000000 45 H 4.571391 7.186930 6.069472 1.770136 0.000000 46 H 3.490853 6.387330 6.050779 4.763302 4.411523 47 H 4.893559 6.870225 5.983303 4.909180 4.829086 48 H 3.557947 5.131666 4.545014 4.417846 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522030732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000008 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3471. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2219 1099. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3471. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 3515 3437. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000233 0.000000674 0.000000171 2 9 0.000000312 0.000001088 0.000000694 3 9 -0.000000484 0.000000444 0.000000003 4 8 -0.000000273 0.000000034 -0.000000068 5 7 0.000000685 -0.000000288 0.000000394 6 7 0.000000717 -0.000000569 0.000000121 7 7 0.000001012 -0.000000571 0.000000416 8 7 -0.000000024 -0.000000093 -0.000000079 9 7 -0.000000499 -0.000002098 -0.000001141 10 6 0.000000920 -0.000000760 0.000000410 11 6 0.000001032 0.000000101 0.000000494 12 6 0.000000382 0.000000161 0.000000429 13 6 0.000000276 0.000000378 0.000000125 14 6 -0.000000211 0.000000510 0.000000234 15 6 -0.000000487 0.000000821 -0.000000081 16 6 -0.000000656 0.000000698 -0.000000057 17 6 -0.000000080 0.000000292 0.000000074 18 6 -0.000000225 -0.000000104 -0.000000076 19 6 -0.000000292 -0.000001825 -0.000000843 20 6 -0.000000184 -0.000000523 -0.000000316 21 6 -0.000000084 -0.000000697 -0.000000348 22 6 -0.000000167 -0.000001080 -0.000000513 23 6 -0.000000460 -0.000001290 -0.000000782 24 6 -0.000000474 -0.000001175 -0.000000813 25 6 -0.000000463 -0.000000737 -0.000000552 26 6 -0.000000026 0.000000532 0.000000236 27 6 -0.000000272 0.000000420 0.000000078 28 6 0.000000032 0.000000503 -0.000000011 29 6 -0.000000088 0.000000957 0.000000399 30 6 0.000000114 0.000001152 0.000000518 31 6 0.000000274 0.000000888 0.000000534 32 1 0.000000982 -0.000001136 0.000000169 33 1 0.000000895 0.000000166 0.000000656 34 1 -0.000000151 -0.000000114 -0.000000190 35 1 -0.000000024 0.000000920 0.000000326 36 1 -0.000000026 0.000000246 0.000000053 37 1 0.000000054 -0.000000484 -0.000000180 38 1 -0.000000033 -0.000001233 -0.000000535 39 1 -0.000000650 -0.000001358 -0.000000918 40 1 -0.000000563 -0.000000611 -0.000000593 41 1 -0.000000277 0.000000080 -0.000000146 42 1 -0.000000042 0.000001103 0.000000378 43 1 0.000000288 0.000001425 0.000000717 44 1 0.000000686 0.000000474 0.000000609 45 1 0.000000560 0.000000033 0.000000325 46 1 -0.000000817 0.000000564 -0.000000287 47 1 -0.000000783 0.000001044 -0.000000067 48 1 -0.000000640 0.000001039 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 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 0.000000249 RMS 0.000000042 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= -4.91D-11 DEPred=-1.07D-11 R= 4.61D+00 Trust test= 4.61D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00295 0.00333 0.00410 0.00662 Eigenvalues --- 0.00862 0.01013 0.01476 0.01563 0.01644 Eigenvalues --- 0.01821 0.01907 0.02043 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02264 0.02271 Eigenvalues --- 0.02287 0.02298 0.02303 0.02349 0.02501 Eigenvalues --- 0.02520 0.02536 0.02911 0.03243 0.04391 Eigenvalues --- 0.04729 0.04938 0.05189 0.05457 0.05534 Eigenvalues --- 0.05623 0.06005 0.06741 0.06796 0.07134 Eigenvalues --- 0.07411 0.08422 0.08556 0.09541 0.12770 Eigenvalues --- 0.15332 0.15804 0.15835 0.15985 0.15994 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16021 0.16086 0.16296 0.17286 0.17511 Eigenvalues --- 0.18799 0.19469 0.21224 0.22026 0.22268 Eigenvalues --- 0.22913 0.23184 0.23322 0.23411 0.23727 Eigenvalues --- 0.24141 0.24594 0.24827 0.24960 0.25000 Eigenvalues --- 0.25202 0.25534 0.25767 0.26081 0.26774 Eigenvalues --- 0.27473 0.29353 0.29636 0.30251 0.31145 Eigenvalues --- 0.32110 0.33039 0.34101 0.34549 0.34662 Eigenvalues --- 0.34712 0.34822 0.34947 0.35124 0.35493 Eigenvalues --- 0.35534 0.35572 0.35595 0.35623 0.35679 Eigenvalues --- 0.35805 0.35961 0.36032 0.36317 0.36389 Eigenvalues --- 0.38749 0.40610 0.40925 0.42531 0.42779 Eigenvalues --- 0.43326 0.43688 0.46088 0.46204 0.46932 Eigenvalues --- 0.47070 0.47276 0.47451 0.47654 0.47819 Eigenvalues --- 0.48331 0.48653 0.50171 0.51737 0.52286 Eigenvalues --- 0.52884 0.53176 0.54012 0.56243 0.60092 Eigenvalues --- 0.65748 0.66983 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.76300759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36053468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.11345 0.00000 0.00000 0.00000 0.00000 3.11346 D3 0.00683 -0.00000 0.00000 -0.00000 -0.00000 0.00683 D4 -3.11454 -0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27100 -0.00000 0.00000 0.00000 0.00000 1.27101 D6 -0.83644 -0.00000 0.00000 0.00000 0.00000 -0.83644 D7 -2.93526 0.00000 0.00000 0.00000 0.00000 -2.93526 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 0.00000 0.00000 0.00000 0.00000 3.11824 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 -0.00000 0.00000 -0.00000 -0.00000 -3.13402 D12 -3.11612 -0.00000 0.00000 -0.00000 -0.00000 -3.11613 D13 0.03454 -0.00000 0.00000 -0.00000 -0.00000 0.03453 D14 -1.55930 0.00000 0.00000 -0.00000 -0.00000 -1.55930 D15 2.58154 -0.00000 0.00000 -0.00000 -0.00000 2.58153 D16 0.54191 -0.00000 0.00000 -0.00000 -0.00000 0.54191 D17 1.55260 0.00000 0.00000 0.00000 0.00000 1.55260 D18 -0.58975 -0.00000 0.00000 0.00000 0.00000 -0.58975 D19 -2.62938 0.00000 0.00000 0.00000 0.00000 -2.62938 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 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 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 0.01303 D29 -3.14059 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0.00000 0.00000 3.14077 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 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D92 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 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 -3.12674 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01493 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.850607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926461 6.673662 2 9 0 -1.989268 10.819206 2.821679 3 9 0 2.367762 9.376077 -0.054734 4 8 0 1.084470 8.418414 4.470017 5 7 0 1.125821 11.197525 5.089252 6 7 0 2.143245 10.918528 5.935573 7 7 0 2.702120 12.623078 4.566788 8 7 0 -0.492352 7.381513 6.489982 9 7 0 3.769316 4.254651 11.990069 10 6 0 3.060271 11.796639 5.583611 11 6 0 1.480220 12.213063 4.284105 12 6 0 -0.101836 10.427960 5.115918 13 6 0 -0.055081 9.191360 4.179726 14 6 0 -1.351192 8.339266 4.373892 15 6 0 -1.368951 7.117931 3.443990 16 6 0 -1.478355 7.879581 5.803360 17 6 0 -2.193847 7.228699 8.034176 18 6 0 -0.874537 7.012738 7.765496 19 6 0 2.985395 4.722464 11.278591 20 6 0 0.121016 6.429808 8.682264 21 6 0 -0.114450 6.371372 10.060182 22 6 0 0.818233 5.810050 10.914149 23 6 0 2.013888 5.301819 10.397231 24 6 0 2.264394 5.361815 9.023748 25 6 0 1.322459 5.922315 8.177964 26 6 0 0.069847 9.649358 2.730012 27 6 0 1.179024 9.294918 1.966269 28 6 0 1.283493 9.734333 0.658429 29 6 0 0.320700 10.524807 0.057914 30 6 0 -0.791108 10.885651 0.808379 31 6 0 -0.892900 10.445720 2.114700 32 1 0 4.018810 11.848031 6.080854 33 1 0 0.825182 12.618340 3.526553 34 1 0 0.912723 7.973423 5.322996 35 1 0 -2.207695 8.974779 4.140684 36 1 0 -2.744109 7.002920 8.934792 37 1 0 -1.027523 6.782173 10.475303 38 1 0 0.628909 5.770856 11.980401 39 1 0 3.191651 4.967594 8.624582 40 1 0 1.511208 5.963468 7.112512 41 1 0 1.954038 8.677481 2.399001 42 1 0 0.441074 10.847317 -0.969033 43 1 0 -1.579577 11.502599 0.394521 44 1 0 -0.929766 11.081052 4.841396 45 1 0 -0.240016 10.104696 6.146906 46 1 0 -0.486826 6.499187 3.616903 47 1 0 -2.259935 6.514098 3.627459 48 1 0 -1.377244 7.427877 2.397739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917668 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647819 4.234228 4.799721 0.000000 5 N 5.481976 3.871536 5.596488 2.847564 0.000000 6 N 5.977040 5.175313 6.189777 3.085358 1.352498 7 N 7.665610 5.320571 5.658027 4.506146 2.188581 8 N 2.551363 5.245469 7.415648 2.764379 4.375212 9 N 9.342028 12.661519 13.163230 9.005360 10.139667 10 C 7.254511 5.837935 6.174919 4.068941 2.084567 11 C 6.630324 4.014831 5.259443 3.819757 1.343568 12 C 4.117855 2.996499 5.825891 2.421319 1.449167 13 C 4.045182 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994430 5.875229 2.438843 3.849284 15 C 3.697801 3.804143 5.594937 2.960281 5.057061 16 C 1.734572 4.218157 7.165848 2.938744 4.277901 17 C 1.718390 6.332750 9.531525 4.986584 5.953517 18 C 2.540040 6.338229 8.789417 4.083358 5.355012 19 C 8.187416 11.551489 12.267104 7.976857 9.148353 20 C 3.984813 7.620142 9.490179 4.756661 6.053965 21 C 4.699690 8.700235 10.839795 6.072704 7.038478 22 C 6.072296 9.922791 11.637610 6.957103 7.940336 23 C 6.758200 10.190967 11.223563 6.760832 7.982647 24 C 6.291554 9.292062 9.926924 5.609945 7.129665 25 C 4.977349 7.977272 8.988795 4.476161 6.116098 26 C 5.273565 2.370001 3.620760 2.360572 3.012958 27 C 6.427564 3.618460 2.346089 2.654422 3.657290 28 C 7.590275 4.070328 1.346323 4.037259 4.668831 29 C 7.835901 3.614004 2.350049 4.948423 5.139566 30 C 6.923951 2.343795 3.605862 4.797149 4.700825 31 C 5.610587 1.356957 4.059864 3.683406 3.672656 32 H 8.042782 6.912142 6.817768 4.792434 3.126631 33 H 6.810482 3.413921 5.071236 4.312393 2.133336 34 H 4.118823 4.772486 5.744959 0.977286 3.239581 35 H 2.847526 2.278025 6.220722 3.355049 4.117367 36 H 2.453645 7.245963 10.610121 6.049451 6.881806 37 H 4.423400 8.706351 11.363889 6.572767 7.289841 38 H 6.768925 10.780672 12.683284 7.976401 8.785420 39 H 7.115218 9.734319 9.769546 5.797308 7.455082 40 H 4.919295 7.364970 7.984297 3.632031 5.624719 41 H 6.569806 4.507250 2.584573 2.261055 3.778097 42 H 8.867506 4.502982 2.590871 5.991393 6.106909 43 H 7.360172 2.554598 4.506152 5.763594 5.427039 44 H 4.183796 2.295727 6.144323 3.359272 2.073750 45 H 3.538230 3.824597 6.766958 2.722089 2.044118 46 H 4.193702 4.642444 5.468645 2.623014 5.181006 47 H 3.433632 4.388223 6.570011 3.939717 5.961097 48 H 4.592898 3.472091 4.882128 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432522 0.000000 9 N 9.149223 11.237196 7.628240 0.000000 10 C 1.317532 1.358382 5.738987 9.921039 0.000000 11 C 2.200630 1.319493 5.665758 11.311860 2.087747 12 C 2.439853 3.603090 3.364728 10.017461 3.477202 13 C 3.301325 4.419124 2.967160 9.999929 4.296950 14 C 4.615467 5.900644 2.476436 10.045389 5.733921 15 C 5.743522 6.938367 3.180561 10.374760 6.788688 16 C 4.729552 6.442534 1.300663 8.885581 5.999229 17 C 6.068718 8.067999 2.302818 7.749411 7.380860 18 C 5.264106 7.382419 1.381664 6.857072 6.567270 19 C 8.224857 10.370547 6.488147 1.157403 9.081980 20 C 5.637581 7.871203 2.467400 5.383584 6.858844 21 C 6.541117 8.786027 3.729547 4.825828 7.716998 22 C 7.255234 9.500283 4.874462 3.505105 8.323498 23 C 7.174297 9.384485 5.086547 2.591375 8.151597 24 C 6.358346 8.531239 4.254268 3.505662 7.339954 25 C 5.537522 7.735908 2.876123 4.827045 6.652693 26 C 4.023107 4.375570 4.426801 11.337442 4.657947 27 C 4.395590 4.489896 5.188314 11.514794 4.783603 28 C 5.476289 5.062866 6.534249 12.830133 5.627385 29 C 6.166326 5.513968 7.205058 13.913452 6.297312 30 C 5.907591 5.417281 6.681979 13.776713 6.202085 31 C 4.903141 4.865983 5.356575 12.553426 5.430090 32 H 2.098292 2.150992 6.361427 9.624993 1.081060 33 H 3.229555 2.145928 6.159721 12.257664 3.146792 34 H 3.250089 5.039155 1.920013 8.151027 4.392819 35 H 5.092197 6.131715 3.316640 10.936961 6.147877 36 H 6.943596 8.962536 3.345271 7.701455 8.240205 37 H 6.911754 9.106973 4.065513 5.629614 8.110707 38 H 8.082802 10.305960 5.830621 3.487281 9.118141 39 H 6.613890 8.678235 4.894425 3.488336 7.476671 40 H 5.131986 7.228374 2.532321 5.640006 6.225995 41 H 4.191114 4.563624 4.939684 10.716588 4.592890 42 H 7.111684 6.237865 8.277680 14.915722 7.120291 43 H 6.701030 6.082451 7.437746 14.683329 6.967159 44 H 3.266042 3.955231 4.073789 10.944617 4.121085 45 H 2.527234 4.182724 2.756284 9.189142 3.751248 46 H 5.641283 6.969483 3.005513 9.657256 6.671793 47 H 6.641867 7.926157 3.474305 10.554157 7.748313 48 H 6.090547 6.952417 4.187080 11.338838 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390978 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897791 3.918828 2.562552 1.535152 0.000000 16 C 5.462633 2.976847 2.526393 1.506937 2.481674 17 C 7.239177 4.809159 4.825262 3.916773 4.665033 18 C 6.686429 4.391021 4.275003 3.672854 4.350968 19 C 10.358449 8.947750 8.922411 8.919760 9.277908 20 C 7.391703 5.362248 5.284887 4.937155 5.489356 21 C 8.368476 6.395453 6.521934 6.142966 6.775332 22 C 9.240903 7.469345 7.586066 7.340184 7.892883 23 C 9.242316 7.658060 7.620140 7.538598 7.942885 24 C 8.367721 6.821731 6.596206 6.599913 6.886134 25 C 7.400036 5.630771 5.345108 5.240327 5.575276 26 C 3.313146 2.515600 1.525463 2.537328 2.998004 27 C 3.738804 3.583947 2.536362 3.621038 3.662665 28 C 4.396400 4.719053 3.806065 4.763659 4.651922 29 C 4.696316 5.076546 4.348405 5.118543 5.091880 30 C 4.359085 4.386281 3.844259 4.417086 4.634227 31 C 3.668994 3.103772 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221952 6.637928 7.639036 33 H 1.080374 2.860630 3.598011 4.874942 5.922460 34 H 4.401806 2.664013 1.930566 2.481925 3.077104 35 H 4.909966 2.738148 2.163835 1.091724 2.153313 36 H 8.162073 5.770295 5.884794 4.952560 5.661554 37 H 8.608965 6.547646 6.810589 6.305277 7.047600 38 H 10.072722 8.327289 8.545071 8.269010 8.869970 39 H 8.617747 7.278281 6.938171 7.076296 7.229217 40 H 6.859904 5.149756 4.633982 4.619285 4.804806 41 H 4.034657 3.830461 2.733424 3.865117 3.816602 42 H 5.526350 6.123498 5.431213 6.168418 6.054691 43 H 4.999598 5.062623 4.689743 5.088637 5.344992 44 H 2.720304 1.089660 2.184906 2.813103 4.225157 45 H 3.297643 1.089280 2.176737 2.737707 4.183421 46 H 6.079704 4.222620 2.784056 2.169344 1.091279 47 H 6.848222 4.710756 3.511996 2.171224 1.091846 48 H 5.884002 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027144 2.500933 3.716512 1.399113 22 C 5.973060 4.402208 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933601 3.763195 2.452128 2.418944 25 C 4.161033 3.753894 2.487156 3.717377 1.398332 26 C 3.869691 6.254443 5.761920 10.288484 6.767379 27 C 4.877306 7.243274 6.561744 10.530416 7.377861 28 C 6.126845 8.530636 7.910409 11.866051 8.755180 29 C 6.576015 8.989329 8.553949 12.910128 9.549257 30 C 5.870144 8.219070 7.962906 12.722900 9.093105 31 C 4.531449 6.861624 6.611897 11.479274 7.764565 32 H 6.785604 7.984410 7.082579 8.880210 7.163607 33 H 5.739858 7.647315 7.230522 11.274106 8.085489 34 H 2.440658 4.189974 3.175376 7.094633 3.780770 35 H 2.120350 4.267115 4.331994 9.797964 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820229 2.742042 2.723898 4.581614 2.158307 38 H 6.858799 5.066157 4.644142 2.672956 3.401453 39 H 6.184490 5.870669 4.631903 2.673274 3.401499 40 H 3.784555 4.022152 2.686845 4.590156 2.148075 41 H 4.899758 7.145566 6.290586 9.775120 6.920361 42 H 7.639173 10.054600 9.629476 13.928090 10.619056 43 H 6.510917 8.775414 8.659515 13.611473 9.864680 44 H 3.387586 5.160656 5.010448 9.858885 6.122947 45 H 2.569561 3.956085 3.547203 8.105917 4.479195 46 H 2.769334 4.791493 4.198199 8.597355 5.102172 47 H 2.685137 4.464771 4.392189 9.447924 5.588120 48 H 3.436934 5.698766 5.407205 10.257749 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031846 9.070858 9.025887 7.925287 6.718636 27 C 8.702392 9.609320 9.366053 8.152015 7.069666 28 C 10.082496 10.990735 10.724967 9.489976 8.430683 29 C 10.839084 11.846279 11.706749 10.527137 9.387314 30 C 10.316609 11.422709 11.445228 10.360557 9.133052 31 C 8.963089 10.091963 10.173959 9.140544 7.882396 32 H 7.931752 8.370284 8.093436 7.335503 6.839757 33 H 9.088224 10.046364 10.106963 9.216704 8.168210 34 H 5.105152 5.995840 5.839339 4.726846 3.539176 35 H 6.797048 8.065456 8.393854 7.543037 6.170831 36 H 2.929243 4.246302 5.260324 5.271266 4.275217 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388191 2.140583 1.082823 41 H 8.263805 9.056487 8.681610 7.414663 6.433214 42 H 11.915799 12.912254 12.744341 11.544301 10.425931 43 H 11.040883 12.199065 12.305156 11.267161 10.007166 44 H 7.076832 8.229052 8.540019 7.772027 6.543529 45 H 5.409917 6.503113 6.798012 6.086313 4.904980 46 H 6.455295 7.444990 7.325305 6.172260 4.940604 47 H 6.782581 7.941452 8.097222 7.135632 5.821585 48 H 7.837339 8.942412 8.944930 7.837993 6.554855 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626421 5.613607 6.430581 7.190463 7.201422 33 H 3.165417 3.688472 4.093126 4.082749 3.605978 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989131 5.046225 4.094192 36 H 7.308986 8.318927 9.601062 10.029742 9.215660 37 H 8.331536 9.142560 10.508428 11.151099 10.504467 38 H 10.046145 10.630357 12.013521 12.839032 12.368979 39 H 8.149265 8.192041 9.477471 10.607204 10.582003 40 H 5.905050 6.139440 7.478400 8.484721 8.322898 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987935 4.920303 4.975417 4.040127 45 H 3.460999 4.488557 5.708032 6.129170 5.423418 46 H 3.319644 3.649077 4.727872 5.433611 5.217419 47 H 4.007886 4.724294 5.633910 5.957107 5.405103 48 H 2.671976 3.194764 3.927399 4.236599 3.850431 31 32 33 34 35 31 C 0.000000 32 H 6.466974 0.000000 33 H 3.108924 4.161381 0.000000 34 H 4.434602 5.023417 4.980977 0.000000 35 H 2.827890 7.126655 4.780276 3.483904 0.000000 36 H 7.860884 8.795291 8.574487 5.230618 5.211472 37 H 9.129040 8.392829 9.261667 5.632929 6.806447 38 H 11.022809 9.122946 10.880905 7.018040 8.931551 39 H 9.437795 7.382083 9.493365 5.012882 8.081820 40 H 7.130809 6.479233 7.590590 2.756895 5.632939 41 H 3.363414 5.279367 4.251595 3.182732 4.521268 42 H 3.383811 7.968848 4.847098 6.933351 6.052403 43 H 2.132495 7.987218 4.103336 6.554122 4.562691 44 H 2.799977 5.158771 2.678042 3.644731 2.561344 45 H 4.098931 4.602301 3.784085 2.559289 3.028762 46 H 4.242244 7.414981 6.258878 2.653839 3.060114 47 H 4.428869 8.596083 6.840314 3.882040 2.514176 48 H 3.069540 7.887998 5.750288 3.754824 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317018 0.000000 38 H 4.708606 2.455982 0.000000 39 H 6.282677 4.951696 4.298186 0.000000 40 H 4.744353 4.292294 4.950949 2.470224 0.000000 41 H 8.221515 8.815245 10.099884 7.352061 5.457028 42 H 11.091011 12.233356 13.910197 11.583361 9.503080 43 H 9.723141 11.144925 13.113463 11.541439 9.239390 44 H 6.056310 7.087371 9.032887 8.286914 6.107863 45 H 4.864546 5.513107 7.318939 6.656202 4.598799 46 H 5.799053 6.885498 8.468968 6.399516 4.061824 47 H 5.351743 6.963022 8.869582 7.555310 5.164331 48 H 6.691933 8.110874 9.929642 8.105638 5.719855 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478701 5.974522 4.513829 0.000000 45 H 4.571390 7.186930 6.069472 1.770137 0.000000 46 H 3.490854 6.387334 6.050784 4.763304 4.411522 47 H 4.893557 6.870224 5.983304 4.909181 4.829088 48 H 3.557942 5.131666 4.545017 4.417848 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522423949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000008 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 725. 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 4.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2852 2398. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000193 0.000000657 0.000000253 2 9 0.000000371 0.000001125 0.000000647 3 9 -0.000000363 0.000000388 -0.000000080 4 8 -0.000000098 -0.000000068 -0.000000115 5 7 0.000000727 -0.000000035 0.000000366 6 7 0.000000693 -0.000000585 0.000000245 7 7 0.000000993 -0.000000453 0.000000479 8 7 -0.000000185 0.000000137 0.000000034 9 7 -0.000000419 -0.000002111 -0.000001072 10 6 0.000000961 -0.000000877 0.000000215 11 6 0.000000891 -0.000000196 0.000000549 12 6 0.000000514 0.000000160 0.000000395 13 6 0.000000001 0.000000379 0.000000162 14 6 -0.000000150 0.000000694 0.000000109 15 6 -0.000000616 0.000000844 -0.000000051 16 6 0.000000016 0.000000359 0.000000235 17 6 -0.000000096 0.000000193 0.000000036 18 6 -0.000000081 -0.000000010 -0.000000360 19 6 -0.000000617 -0.000001666 -0.000001131 20 6 -0.000000263 -0.000000506 -0.000000351 21 6 -0.000000125 -0.000000718 -0.000000337 22 6 -0.000000069 -0.000001191 -0.000000573 23 6 -0.000000272 -0.000001370 -0.000000707 24 6 -0.000000483 -0.000001111 -0.000000628 25 6 -0.000000415 -0.000000724 -0.000000563 26 6 0.000000018 0.000000537 0.000000242 27 6 -0.000000119 0.000000347 -0.000000004 28 6 -0.000000233 0.000000593 0.000000129 29 6 -0.000000018 0.000000946 0.000000358 30 6 0.000000185 0.000001132 0.000000533 31 6 0.000000096 0.000000973 0.000000457 32 1 0.000001014 -0.000001143 0.000000174 33 1 0.000000930 0.000000228 0.000000686 34 1 -0.000000190 -0.000000143 -0.000000137 35 1 -0.000000038 0.000000965 0.000000341 36 1 -0.000000069 0.000000217 0.000000065 37 1 0.000000029 -0.000000561 -0.000000163 38 1 -0.000000090 -0.000001274 -0.000000522 39 1 -0.000000634 -0.000001282 -0.000000932 40 1 -0.000000517 -0.000000567 -0.000000568 41 1 -0.000000297 0.000000074 -0.000000152 42 1 -0.000000057 0.000001101 0.000000409 43 1 0.000000289 0.000001435 0.000000743 44 1 0.000000633 0.000000478 0.000000576 45 1 0.000000515 0.000000019 0.000000350 46 1 -0.000000755 0.000000548 -0.000000262 47 1 -0.000000772 0.000001040 -0.000000063 48 1 -0.000000641 0.000001020 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 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 0.000000589 RMS 0.000000109 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= 8.32D-11 DEPred=-3.85D-12 R=-2.16D+01 Trust test=-2.16D+01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00255 0.00306 0.00416 0.00750 Eigenvalues --- 0.00863 0.01027 0.01501 0.01552 0.01655 Eigenvalues --- 0.01822 0.01908 0.02040 0.02122 0.02127 Eigenvalues --- 0.02176 0.02190 0.02214 0.02225 0.02232 Eigenvalues --- 0.02236 0.02240 0.02262 0.02265 0.02273 Eigenvalues --- 0.02296 0.02298 0.02302 0.02359 0.02490 Eigenvalues --- 0.02521 0.02537 0.02918 0.03243 0.04380 Eigenvalues --- 0.04740 0.05004 0.05203 0.05487 0.05546 Eigenvalues --- 0.05625 0.05998 0.06743 0.06896 0.07211 Eigenvalues --- 0.07519 0.08464 0.08554 0.09543 0.12773 Eigenvalues --- 0.15455 0.15818 0.15842 0.15984 0.15996 Eigenvalues --- 0.15999 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16022 0.16087 0.16311 0.17307 0.17687 Eigenvalues --- 0.18868 0.19472 0.21158 0.22025 0.22271 Eigenvalues --- 0.22602 0.23054 0.23386 0.23472 0.23720 Eigenvalues --- 0.24152 0.24571 0.24825 0.24960 0.24999 Eigenvalues --- 0.25197 0.25552 0.25784 0.26085 0.26803 Eigenvalues --- 0.27731 0.29437 0.29697 0.30291 0.31305 Eigenvalues --- 0.32150 0.33040 0.34115 0.34571 0.34669 Eigenvalues --- 0.34713 0.34883 0.34946 0.35130 0.35498 Eigenvalues --- 0.35537 0.35573 0.35597 0.35625 0.35685 Eigenvalues --- 0.35808 0.35969 0.36035 0.36320 0.36381 Eigenvalues --- 0.38803 0.40629 0.40818 0.42543 0.42779 Eigenvalues --- 0.43342 0.43733 0.46096 0.46229 0.46934 Eigenvalues --- 0.47082 0.47279 0.47461 0.47701 0.47923 Eigenvalues --- 0.48348 0.48657 0.50372 0.51775 0.52303 Eigenvalues --- 0.52920 0.53161 0.54009 0.56239 0.60108 Eigenvalues --- 0.65837 0.67024 1.30683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.97331382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15116 0.84884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 0.00000 -0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 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 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.934681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926446 6.673656 2 9 0 -1.989265 10.819213 2.821683 3 9 0 2.367756 9.376072 -0.054737 4 8 0 1.084468 8.418409 4.470014 5 7 0 1.125828 11.197520 5.089252 6 7 0 2.143253 10.918517 5.935569 7 7 0 2.702129 12.623069 4.566786 8 7 0 -0.492353 7.381516 6.489983 9 7 0 3.769320 4.254669 11.990076 10 6 0 3.060281 11.796626 5.583606 11 6 0 1.480226 12.213059 4.284107 12 6 0 -0.101832 10.427957 5.115919 13 6 0 -0.055081 9.191359 4.179725 14 6 0 -1.351195 8.339268 4.373892 15 6 0 -1.368960 7.117936 3.443988 16 6 0 -1.478357 7.879580 5.803359 17 6 0 -2.193851 7.228684 8.034171 18 6 0 -0.874539 7.012734 7.765494 19 6 0 2.985398 4.722478 11.278596 20 6 0 0.121015 6.429809 8.682264 21 6 0 -0.114458 6.371361 10.060181 22 6 0 0.818226 5.810043 10.914149 23 6 0 2.013890 5.301828 10.397234 24 6 0 2.264403 5.361836 9.023753 25 6 0 1.322467 5.922332 8.177968 26 6 0 0.069846 9.649358 2.730012 27 6 0 1.179021 9.294916 1.966267 28 6 0 1.283490 9.734332 0.658427 29 6 0 0.320698 10.524809 0.057914 30 6 0 -0.791108 10.885656 0.808382 31 6 0 -0.892899 10.445724 2.114703 32 1 0 4.018822 11.848014 6.080845 33 1 0 0.825186 12.618340 3.526559 34 1 0 0.912722 7.973420 5.322995 35 1 0 -2.207696 8.974785 4.140688 36 1 0 -2.744115 7.002899 8.934784 37 1 0 -1.027538 6.782148 10.475299 38 1 0 0.628896 5.770840 11.980400 39 1 0 3.191666 4.967628 8.624590 40 1 0 1.511221 5.963494 7.112518 41 1 0 1.954033 8.677475 2.398997 42 1 0 0.441072 10.847320 -0.969032 43 1 0 -1.579575 11.502607 0.394526 44 1 0 -0.929760 11.081052 4.841399 45 1 0 -0.240011 10.104693 6.146907 46 1 0 -0.486835 6.499189 3.616897 47 1 0 -2.259945 6.514104 3.627458 48 1 0 -1.377255 7.427884 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917675 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647822 4.234228 4.799721 0.000000 5 N 5.481989 3.871535 5.596489 2.847565 0.000000 6 N 5.977054 5.175312 6.189775 3.085356 1.352498 7 N 7.665623 5.320569 5.658027 4.506147 2.188581 8 N 2.551363 5.245468 7.415649 2.764378 4.375208 9 N 9.342028 12.661515 13.163232 9.005359 10.139655 10 C 7.254525 5.837933 6.174915 4.068940 2.084567 11 C 6.630336 4.014829 5.259446 3.819759 1.343568 12 C 4.117867 2.996499 5.825891 2.421319 1.449167 13 C 4.045187 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994430 5.875229 2.438843 3.849283 15 C 3.697792 3.804142 5.594936 2.960281 5.057061 16 C 1.734572 4.218159 7.165848 2.938744 4.277903 17 C 1.718390 6.332755 9.531525 4.986586 5.953526 18 C 2.540040 6.338230 8.789418 4.083359 5.355014 19 C 8.187416 11.551486 12.267106 7.976856 9.148342 20 C 3.984813 7.620142 9.490180 4.756661 6.053962 21 C 4.699690 8.700237 10.839799 6.072709 7.038484 22 C 6.072296 9.922792 11.637615 6.957107 7.940337 23 C 6.758200 10.190964 11.223564 6.760831 7.982638 24 C 6.291555 9.292057 9.926921 5.609940 7.129647 25 C 4.977349 7.977267 8.988792 4.476155 6.116080 26 C 5.273568 2.370001 3.620760 2.360572 3.012958 27 C 6.427565 3.618460 2.346089 2.654421 3.657290 28 C 7.590276 4.070327 1.346324 4.037258 4.668831 29 C 7.835903 3.614004 2.350049 4.948423 5.139566 30 C 6.923955 2.343795 3.605862 4.797149 4.700824 31 C 5.610592 1.356957 4.059864 3.683406 3.672656 32 H 8.042796 6.912140 6.817763 4.792432 3.126631 33 H 6.810493 3.413919 5.071243 4.312396 2.133337 34 H 4.118826 4.772486 5.744960 0.977286 3.239579 35 H 2.847527 2.278026 6.220723 3.355049 4.117366 36 H 2.453645 7.245968 10.610122 6.049454 6.881818 37 H 4.423400 8.706356 11.363896 6.572775 7.289855 38 H 6.768925 10.780674 12.683291 7.976407 8.785426 39 H 7.115219 9.734311 9.769541 5.797299 7.455056 40 H 4.919297 7.364962 7.984290 3.632018 5.624692 41 H 6.569806 4.507250 2.584573 2.261055 3.778098 42 H 8.867507 4.502982 2.590871 5.991393 6.106909 43 H 7.360176 2.554597 4.506153 5.763594 5.427038 44 H 4.183809 2.295727 6.144324 3.359272 2.073749 45 H 3.538244 3.824597 6.766959 2.722089 2.044119 46 H 4.193694 4.642442 5.468643 2.623014 5.181006 47 H 3.433618 4.388223 6.570010 3.939717 5.961097 48 H 4.592891 3.472089 4.882128 3.366831 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445691 6.432517 0.000000 9 N 9.149209 11.237181 7.628240 0.000000 10 C 1.317532 1.358382 5.738982 9.921024 0.000000 11 C 2.200630 1.319493 5.665753 11.311847 2.087747 12 C 2.439853 3.603090 3.364724 10.017452 3.477203 13 C 3.301324 4.419124 2.967159 9.999926 4.296949 14 C 4.615466 5.900643 2.476437 10.045391 5.733920 15 C 5.743522 6.938367 3.180566 10.374769 6.788687 16 C 4.729554 6.442536 1.300663 8.885581 5.999231 17 C 6.068729 8.068009 2.302818 7.749411 7.380872 18 C 5.264109 7.382421 1.381664 6.857072 6.567272 19 C 8.224844 10.370534 6.488147 1.157403 9.081966 20 C 5.637578 7.871200 2.467400 5.383584 6.858841 21 C 6.541125 8.786035 3.729548 4.825828 7.717007 22 C 7.255237 9.500286 4.874463 3.505105 8.323502 23 C 7.174286 9.384475 5.086547 2.591375 8.151586 24 C 6.358322 8.531217 4.254268 3.505662 7.339929 25 C 5.537500 7.735889 2.876122 4.827045 6.652672 26 C 4.023105 4.375569 4.426800 11.337440 4.657945 27 C 4.395587 4.489896 5.188314 11.514794 4.783600 28 C 5.476287 5.062866 6.534249 12.830133 5.627382 29 C 6.166323 5.513967 7.205058 13.913452 6.297308 30 C 5.907588 5.417279 6.681979 13.776711 6.202082 31 C 4.903139 4.865981 5.356574 12.553424 5.430088 32 H 2.098292 2.150992 6.361423 9.624975 1.081060 33 H 3.229555 2.145928 6.159718 12.257652 3.146792 34 H 3.250085 5.039153 1.920012 8.151026 4.392815 35 H 5.092196 6.131714 3.316639 10.936960 6.147876 36 H 6.943611 8.962550 3.345271 7.701455 8.240220 37 H 6.911773 9.106991 4.065514 5.629614 8.110728 38 H 8.082811 10.305970 5.830622 3.487281 9.118153 39 H 6.613855 8.678202 4.894425 3.488336 7.476634 40 H 5.131952 7.228344 2.532320 5.640006 6.225961 41 H 4.191111 4.563624 4.939684 10.716589 4.592887 42 H 7.111681 6.237864 8.277680 14.915722 7.120288 43 H 6.701028 6.082449 7.437745 14.683326 6.967156 44 H 3.266043 3.955230 4.073784 10.944607 4.121085 45 H 2.527236 4.182725 2.756278 9.189131 3.751249 46 H 5.641283 6.969483 3.005521 9.657269 6.671792 47 H 6.641866 7.926157 3.474311 10.554168 7.748313 48 H 6.090547 6.952417 4.187085 11.338849 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390978 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897791 3.918828 2.562552 1.535152 0.000000 16 C 5.462635 2.976848 2.526394 1.506937 2.481674 17 C 7.239186 4.809167 4.825265 3.916773 4.665029 18 C 6.686430 4.391022 4.275004 3.672854 4.350970 19 C 10.358438 8.947741 8.922409 8.919762 9.277917 20 C 7.391700 5.362245 5.284887 4.937156 5.489361 21 C 8.368481 6.395456 6.521938 6.142968 6.775334 22 C 9.240905 7.469345 7.586068 7.340186 7.892888 23 C 9.242307 7.658052 7.620138 7.538600 7.942893 24 C 8.367702 6.821717 6.596200 6.599913 6.886145 25 C 7.400019 5.630757 5.345102 5.240328 5.575286 26 C 3.313147 2.515600 1.525463 2.537328 2.998003 27 C 3.738806 3.583947 2.536362 3.621037 3.662664 28 C 4.396401 4.719053 3.806065 4.763659 4.651921 29 C 4.696317 5.076546 4.348405 5.118543 5.091879 30 C 4.359085 4.386281 3.844259 4.417086 4.634225 31 C 3.668993 3.103772 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221950 6.637927 7.639035 33 H 1.080374 2.860630 3.598013 4.874943 5.922461 34 H 4.401805 2.664011 1.930566 2.481927 3.077108 35 H 4.909965 2.738147 2.163835 1.091724 2.153313 36 H 8.162085 5.770305 5.884798 4.952560 5.661548 37 H 8.608979 6.547657 6.810596 6.305279 7.047600 38 H 10.072729 8.327293 8.545075 8.269011 8.869973 39 H 8.617719 7.278262 6.938162 7.076296 7.229230 40 H 6.859878 5.149736 4.633971 4.619285 4.804820 41 H 4.034660 3.830461 2.733424 3.865116 3.816602 42 H 5.526351 6.123499 5.431213 6.168418 6.054689 43 H 4.999597 5.062623 4.689743 5.088637 5.344991 44 H 2.720303 1.089660 2.184906 2.813103 4.225156 45 H 3.297643 1.089280 2.176737 2.737706 4.183422 46 H 6.079705 4.222620 2.784056 2.169343 1.091279 47 H 6.848222 4.710755 3.511996 2.171224 1.091846 48 H 5.884003 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027143 2.500933 3.716512 1.399113 22 C 5.973060 4.402207 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452128 2.418944 25 C 4.161033 3.753895 2.487156 3.717377 1.398332 26 C 3.869691 6.254446 5.761921 10.288483 6.767379 27 C 4.877306 7.243276 6.561745 10.530416 7.377861 28 C 6.126845 8.530637 7.910410 11.866051 8.755180 29 C 6.576015 8.989331 8.553950 12.910127 9.549257 30 C 5.870145 8.219073 7.962907 12.722898 9.093105 31 C 4.531451 6.861627 6.611898 11.479272 7.764564 32 H 6.785606 7.984423 7.082581 8.880194 7.163605 33 H 5.739859 7.647323 7.230523 11.274096 8.085486 34 H 2.440659 4.189977 3.175378 7.094632 3.780771 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742041 2.723898 4.581614 2.158308 38 H 6.858799 5.066156 4.644141 2.672956 3.401453 39 H 6.184490 5.870670 4.631903 2.673274 3.401499 40 H 3.784555 4.022153 2.686845 4.590156 2.148075 41 H 4.899757 7.145567 6.290586 9.775121 6.920362 42 H 7.639174 10.054601 9.629477 13.928090 10.619056 43 H 6.510918 8.775417 8.659516 13.611471 9.864680 44 H 3.387587 5.160664 5.010448 9.858876 6.122943 45 H 2.569563 3.956094 3.547204 8.105907 4.479190 46 H 2.769334 4.791490 4.198202 8.597368 5.102179 47 H 2.685135 4.464764 4.392190 9.447935 5.588125 48 H 3.436934 5.698763 5.407207 10.257759 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031849 9.070861 9.025886 7.925282 6.718631 27 C 8.702396 9.609324 9.366054 8.152011 7.069662 28 C 10.082500 10.990739 10.724968 9.489973 8.430679 29 C 10.839088 11.846282 11.706749 10.527134 9.387311 30 C 10.316612 11.422711 11.445227 10.360553 9.133048 31 C 8.963092 10.091964 10.173958 9.140539 7.882392 32 H 7.931762 8.370289 8.093424 7.335475 6.839734 33 H 9.088228 10.046365 10.106955 9.216688 8.168195 34 H 5.105156 5.995843 5.839339 4.726841 3.539170 35 H 6.797047 8.065455 8.393853 7.543036 6.170830 36 H 2.929241 4.246300 5.260324 5.271267 4.275218 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867324 3.388191 2.140583 1.082823 41 H 8.263810 9.056492 8.681611 7.414660 6.433210 42 H 11.915803 12.912258 12.744341 11.544298 10.425927 43 H 11.040885 12.199066 12.305155 11.267156 10.007162 44 H 7.076834 8.229051 8.540012 7.772013 6.543516 45 H 5.409920 6.503113 6.798003 6.086298 4.904965 46 H 6.455300 7.444998 7.325317 6.172275 4.940617 47 H 6.782582 7.941455 8.097231 7.135647 5.821599 48 H 7.837342 8.942417 8.944939 7.838005 6.554864 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626418 5.613603 6.430577 7.190458 7.201419 33 H 3.165420 3.688477 4.093131 4.082754 3.605979 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308989 8.318929 9.601063 10.029744 9.215663 37 H 8.331543 9.142567 10.508435 11.151106 10.504473 38 H 10.046149 10.630363 12.013527 12.839037 12.368983 39 H 8.149258 8.192034 9.477465 10.607198 10.581996 40 H 5.905041 6.139432 7.478393 8.484714 8.322891 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987935 4.920303 4.975417 4.040127 45 H 3.460999 4.488557 5.708032 6.129170 5.423418 46 H 3.319643 3.649075 4.727869 5.433608 5.217416 47 H 4.007886 4.724294 5.633909 5.957106 5.405102 48 H 2.671976 3.194765 3.927399 4.236598 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466971 0.000000 33 H 3.108926 4.161381 0.000000 34 H 4.434602 5.023413 4.980977 0.000000 35 H 2.827891 7.126653 4.780275 3.483905 0.000000 36 H 7.860888 8.795308 8.574497 5.230621 5.211472 37 H 9.129046 8.392852 9.261680 5.632937 6.806447 38 H 11.022812 9.122959 10.880911 7.018045 8.931551 39 H 9.437788 7.382041 9.493342 5.012873 8.081818 40 H 7.130802 6.479197 7.590568 2.756882 5.632938 41 H 3.363414 5.279363 4.251600 3.182732 4.521269 42 H 3.383811 7.968843 4.847102 6.933351 6.052405 43 H 2.132495 7.987214 4.103337 6.554122 4.562692 44 H 2.799977 5.158772 2.678040 3.644729 2.561343 45 H 4.098932 4.602303 3.784084 2.559287 3.028761 46 H 4.242242 7.414979 6.258880 2.653844 3.060114 47 H 4.428868 8.596082 6.840315 3.882044 2.514177 48 H 3.069539 7.887996 5.750289 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708604 2.455982 0.000000 39 H 6.282678 4.951696 4.298186 0.000000 40 H 4.744356 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815253 10.099891 7.352054 5.457019 42 H 11.091013 12.233362 13.910202 11.583355 9.503074 43 H 9.723145 11.144930 13.113466 11.541432 9.239384 44 H 6.056321 7.087380 9.032890 8.286895 6.107845 45 H 4.864558 5.513118 7.318942 6.656181 4.598776 46 H 5.799048 6.885499 8.468974 6.399534 4.061842 47 H 5.351734 6.963017 8.869582 7.555328 5.164350 48 H 6.691928 8.110874 9.929646 8.105652 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478702 5.974522 4.513829 0.000000 45 H 4.571390 7.186930 6.069472 1.770136 0.000000 46 H 3.490853 6.387332 6.050782 4.763303 4.411523 47 H 4.893557 6.870223 5.983303 4.909181 4.829087 48 H 3.557943 5.131665 4.545015 4.417847 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522380313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1333 708. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000040 0.000000732 0.000000263 2 9 0.000000351 0.000001093 0.000000654 3 9 -0.000000405 0.000000423 -0.000000037 4 8 -0.000000137 -0.000000002 -0.000000098 5 7 0.000000762 -0.000000120 0.000000340 6 7 0.000000659 -0.000000585 0.000000189 7 7 0.000000954 -0.000000505 0.000000463 8 7 -0.000000136 -0.000000073 -0.000000006 9 7 -0.000000500 -0.000002101 -0.000001146 10 6 0.000000934 -0.000000786 0.000000313 11 6 0.000000988 -0.000000118 0.000000530 12 6 0.000000509 0.000000178 0.000000409 13 6 0.000000078 0.000000329 0.000000145 14 6 -0.000000211 0.000000608 0.000000127 15 6 -0.000000565 0.000000855 -0.000000053 16 6 -0.000000211 0.000000462 0.000000150 17 6 -0.000000119 0.000000287 0.000000087 18 6 -0.000000088 -0.000000013 -0.000000367 19 6 -0.000000387 -0.000001774 -0.000000917 20 6 -0.000000229 -0.000000523 -0.000000282 21 6 -0.000000115 -0.000000642 -0.000000380 22 6 -0.000000136 -0.000001088 -0.000000532 23 6 -0.000000354 -0.000001344 -0.000000780 24 6 -0.000000487 -0.000001194 -0.000000738 25 6 -0.000000471 -0.000000753 -0.000000576 26 6 -0.000000011 0.000000546 0.000000244 27 6 -0.000000131 0.000000380 0.000000003 28 6 -0.000000135 0.000000566 0.000000074 29 6 -0.000000053 0.000000949 0.000000385 30 6 0.000000164 0.000001117 0.000000521 31 6 0.000000119 0.000000975 0.000000472 32 1 0.000000999 -0.000001128 0.000000187 33 1 0.000000919 0.000000192 0.000000666 34 1 -0.000000187 -0.000000152 -0.000000139 35 1 -0.000000030 0.000000946 0.000000331 36 1 -0.000000048 0.000000253 0.000000068 37 1 0.000000077 -0.000000494 -0.000000167 38 1 -0.000000043 -0.000001224 -0.000000497 39 1 -0.000000659 -0.000001363 -0.000000927 40 1 -0.000000554 -0.000000620 -0.000000576 41 1 -0.000000281 0.000000086 -0.000000141 42 1 -0.000000052 0.000001099 0.000000400 43 1 0.000000287 0.000001416 0.000000732 44 1 0.000000628 0.000000482 0.000000578 45 1 0.000000527 0.000000014 0.000000367 46 1 -0.000000766 0.000000544 -0.000000266 47 1 -0.000000775 0.000001042 -0.000000065 48 1 -0.000000639 0.000001028 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 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 0.000000179 RMS 0.000000038 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= -5.50D-11 DEPred=-2.93D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00296 0.00355 0.00411 0.00659 Eigenvalues --- 0.00862 0.01017 0.01464 0.01590 0.01644 Eigenvalues --- 0.01821 0.01909 0.02061 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02223 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02291 0.02298 0.02307 0.02349 0.02512 Eigenvalues --- 0.02526 0.02536 0.02911 0.03238 0.04387 Eigenvalues --- 0.04725 0.04930 0.05188 0.05466 0.05528 Eigenvalues --- 0.05622 0.06013 0.06697 0.06746 0.07067 Eigenvalues --- 0.07443 0.08419 0.08567 0.09541 0.12767 Eigenvalues --- 0.15313 0.15747 0.15829 0.15983 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16022 0.16088 0.16288 0.17261 0.17454 Eigenvalues --- 0.18807 0.19439 0.21266 0.22027 0.22229 Eigenvalues --- 0.22914 0.23232 0.23268 0.23441 0.23739 Eigenvalues --- 0.24142 0.24586 0.24831 0.24963 0.25000 Eigenvalues --- 0.25215 0.25525 0.25752 0.26039 0.26666 Eigenvalues --- 0.27551 0.29338 0.29639 0.30241 0.31148 Eigenvalues --- 0.32126 0.33049 0.34126 0.34556 0.34647 Eigenvalues --- 0.34708 0.34836 0.34941 0.35148 0.35494 Eigenvalues --- 0.35536 0.35571 0.35596 0.35622 0.35681 Eigenvalues --- 0.35806 0.35963 0.36024 0.36326 0.36359 Eigenvalues --- 0.38760 0.40539 0.40959 0.42532 0.42767 Eigenvalues --- 0.43282 0.43650 0.46040 0.46122 0.46939 Eigenvalues --- 0.47082 0.47273 0.47493 0.47724 0.47866 Eigenvalues --- 0.48300 0.48651 0.50325 0.51741 0.52313 Eigenvalues --- 0.52786 0.53177 0.54009 0.56187 0.60056 Eigenvalues --- 0.65293 0.66981 1.30563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.11143974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33903654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 -0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 R35 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1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 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 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.701464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926476 6.673667 2 9 0 -1.989270 10.819200 2.821675 3 9 0 2.367767 9.376079 -0.054730 4 8 0 1.084472 8.418419 4.470020 5 7 0 1.125816 11.197531 5.089250 6 7 0 2.143239 10.918539 5.935574 7 7 0 2.702110 12.623090 4.566788 8 7 0 -0.492351 7.381510 6.489982 9 7 0 3.769312 4.254632 11.990063 10 6 0 3.060262 11.796653 5.583613 11 6 0 1.480212 12.213070 4.284103 12 6 0 -0.101839 10.427963 5.115916 13 6 0 -0.055080 9.191362 4.179726 14 6 0 -1.351190 8.339264 4.373892 15 6 0 -1.368944 7.117928 3.443993 16 6 0 -1.478354 7.879583 5.803361 17 6 0 -2.193842 7.228713 8.034182 18 6 0 -0.874535 7.012742 7.765497 19 6 0 2.985392 4.722448 11.278586 20 6 0 0.121017 6.429807 8.682264 21 6 0 -0.114444 6.371381 10.060184 22 6 0 0.818238 5.810053 10.914149 23 6 0 2.013886 5.301808 10.397228 24 6 0 2.264386 5.361795 9.023743 25 6 0 1.322453 5.922301 8.177961 26 6 0 0.069848 9.649357 2.730012 27 6 0 1.179027 9.294920 1.966271 28 6 0 1.283497 9.734333 0.658430 29 6 0 0.320702 10.524803 0.057913 30 6 0 -0.791108 10.885645 0.808376 31 6 0 -0.892900 10.445716 2.114698 32 1 0 4.018801 11.848050 6.080858 33 1 0 0.825174 12.618343 3.526549 34 1 0 0.912724 7.973425 5.322998 35 1 0 -2.207694 8.974775 4.140681 36 1 0 -2.744104 7.002940 8.934800 37 1 0 -1.027511 6.782192 10.475306 38 1 0 0.628919 5.770867 11.980402 39 1 0 3.191637 4.967564 8.624575 40 1 0 1.511197 5.963447 7.112508 41 1 0 1.954042 8.677486 2.399005 42 1 0 0.441077 10.847311 -0.969034 43 1 0 -1.579578 11.502590 0.394516 44 1 0 -0.929770 11.081052 4.841394 45 1 0 -0.240018 10.104700 6.146905 46 1 0 -0.486817 6.499185 3.616910 47 1 0 -2.259927 6.514093 3.627461 48 1 0 -1.377234 7.427871 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917662 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647817 4.234228 4.799721 0.000000 5 N 5.481966 3.871537 5.596487 2.847564 0.000000 6 N 5.977030 5.175313 6.189777 3.085358 1.352498 7 N 7.665599 5.320572 5.658029 4.506149 2.188581 8 N 2.551363 5.245470 7.415648 2.764380 4.375218 9 N 9.342027 12.661523 13.163229 9.005361 10.139681 10 C 7.254500 5.837936 6.174920 4.068944 2.084567 11 C 6.630313 4.014832 5.259443 3.819758 1.343568 12 C 4.117845 2.996499 5.825891 2.421318 1.449167 13 C 4.045178 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994429 5.875229 2.438843 3.849284 15 C 3.697808 3.804143 5.594937 2.960280 5.057061 16 C 1.734571 4.218156 7.165848 2.938744 4.277901 17 C 1.718390 6.332746 9.531525 4.986581 5.953510 18 C 2.540040 6.338228 8.789416 4.083357 5.355013 19 C 8.187416 11.551493 12.267102 7.976858 9.148366 20 C 3.984812 7.620143 9.490178 4.756661 6.053971 21 C 4.699690 8.700235 10.839791 6.072701 7.038477 22 C 6.072296 9.922792 11.637607 6.957100 7.940338 23 C 6.758200 10.190970 11.223562 6.760833 7.982659 24 C 6.291554 9.292067 9.926925 5.609950 7.129684 25 C 4.977348 7.977276 8.988797 4.476166 6.116115 26 C 5.273562 2.370001 3.620760 2.360572 3.012958 27 C 6.427563 3.618461 2.346089 2.654422 3.657289 28 C 7.590274 4.070328 1.346323 4.037259 4.668830 29 C 7.835899 3.614004 2.350049 4.948423 5.139565 30 C 6.923948 2.343795 3.605861 4.797149 4.700825 31 C 5.610583 1.356957 4.059864 3.683406 3.672656 32 H 8.042771 6.912143 6.817770 4.792437 3.126630 33 H 6.810471 3.413921 5.071236 4.312393 2.133336 34 H 4.118820 4.772486 5.744959 0.977286 3.239585 35 H 2.847526 2.278023 6.220721 3.355049 4.117368 36 H 2.453645 7.245958 10.610121 6.049449 6.881797 37 H 4.423401 8.706348 11.363883 6.572760 7.289831 38 H 6.768926 10.780671 12.683279 7.976397 8.785418 39 H 7.115217 9.734326 9.769550 5.797316 7.455108 40 H 4.919294 7.364975 7.984302 3.632041 5.624743 41 H 6.569805 4.507250 2.584573 2.261055 3.778095 42 H 8.867504 4.502982 2.590871 5.991393 6.106908 43 H 7.360168 2.554598 4.506152 5.763594 5.427039 44 H 4.183784 2.295729 6.144324 3.359272 2.073750 45 H 3.538218 3.824599 6.766958 2.722088 2.044118 46 H 4.193709 4.642445 5.468648 2.623014 5.181006 47 H 3.433644 4.388222 6.570011 3.939717 5.961097 48 H 4.592905 3.472092 4.882127 3.366827 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445704 6.432528 0.000000 9 N 9.149241 11.237216 7.628239 0.000000 10 C 1.317532 1.358382 5.738994 9.921061 0.000000 11 C 2.200630 1.319493 5.665763 11.311876 2.087747 12 C 2.439852 3.603090 3.364733 10.017470 3.477202 13 C 3.301325 4.419125 2.967162 9.999932 4.296952 14 C 4.615468 5.900645 2.476436 10.045388 5.733923 15 C 5.743522 6.938368 3.180556 10.374750 6.788690 16 C 4.729552 6.442534 1.300663 8.885581 5.999230 17 C 6.068711 8.067991 2.302818 7.749410 7.380852 18 C 5.264108 7.382420 1.381663 6.857072 6.567271 19 C 8.224874 10.370565 6.488146 1.157403 9.081999 20 C 5.637588 7.871209 2.467400 5.383584 6.858851 21 C 6.541115 8.786025 3.729547 4.825828 7.716996 22 C 7.255237 9.500286 4.874462 3.505105 8.323501 23 C 7.174312 9.384500 5.086546 2.591375 8.151613 24 C 6.358370 8.531263 4.254268 3.505662 7.339981 25 C 5.537543 7.735929 2.876123 4.827045 6.652717 26 C 4.023108 4.375572 4.426802 11.337444 4.657949 27 C 4.395590 4.489898 5.188314 11.514794 4.783605 28 C 5.476289 5.062868 6.534249 12.830133 5.627387 29 C 6.166325 5.513970 7.205058 13.913453 6.297313 30 C 5.907591 5.417282 6.681980 13.776715 6.202086 31 C 4.903141 4.865984 5.356576 12.553429 5.430091 32 H 2.098292 2.150992 6.361435 9.625017 1.081060 33 H 3.229555 2.145928 6.159726 12.257678 3.146792 34 H 3.250095 5.039161 1.920013 8.151029 4.392826 35 H 5.092198 6.131716 3.316641 10.936962 6.147878 36 H 6.943586 8.962525 3.345271 7.701455 8.240194 37 H 6.911743 9.106962 4.065512 5.629614 8.110695 38 H 8.082800 10.305958 5.830621 3.487281 9.118138 39 H 6.613923 8.678269 4.894425 3.488336 7.476709 40 H 5.132016 7.228403 2.532321 5.640006 6.226028 41 H 4.191113 4.563625 4.939684 10.716587 4.592892 42 H 7.111683 6.237867 8.277680 14.915722 7.120292 43 H 6.701030 6.082452 7.437746 14.683332 6.967160 44 H 3.266042 3.955230 4.073793 10.944627 4.121084 45 H 2.527234 4.182724 2.756290 9.189152 3.751247 46 H 5.641284 6.969485 3.005506 9.657243 6.671795 47 H 6.641867 7.926158 3.474300 10.554146 7.748315 48 H 6.090546 6.952418 4.187075 11.338828 6.994813 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390978 1.551715 0.000000 14 C 4.799090 2.544433 1.563225 0.000000 15 C 5.897791 3.918828 2.562552 1.535152 0.000000 16 C 5.462633 2.976846 2.526393 1.506937 2.481674 17 C 7.239170 4.809153 4.825259 3.916773 4.665036 18 C 6.686430 4.391021 4.275002 3.672853 4.350966 19 C 10.358464 8.947759 8.922414 8.919759 9.277899 20 C 7.391708 5.362252 5.284888 4.937154 5.489351 21 C 8.368474 6.395451 6.521932 6.142965 6.775329 22 C 9.240906 7.469346 7.586065 7.340183 7.892878 23 C 9.242328 7.658067 7.620142 7.538597 7.942877 24 C 8.367740 6.821744 6.596212 6.599912 6.886124 25 C 7.400053 5.630783 5.345114 5.240327 5.575266 26 C 3.313147 2.515600 1.525463 2.537328 2.998004 27 C 3.738804 3.583946 2.536362 3.621038 3.662665 28 C 4.396400 4.719053 3.806065 4.763659 4.651922 29 C 4.696317 5.076546 4.348405 5.118542 5.091880 30 C 4.359085 4.386282 3.844259 4.417085 4.634227 31 C 3.668994 3.103773 2.557281 3.122679 3.614944 32 H 3.131453 4.464015 5.221953 6.637929 7.639038 33 H 1.080374 2.860630 3.598011 4.874942 5.922460 34 H 4.401810 2.664015 1.930566 2.481924 3.077099 35 H 4.909967 2.738150 2.163835 1.091724 2.153313 36 H 8.162063 5.770287 5.884791 4.952560 5.661558 37 H 8.608955 6.547638 6.810584 6.305276 7.047600 38 H 10.072721 8.327287 8.545068 8.269008 8.869967 39 H 8.617774 7.278298 6.938179 7.076295 7.229204 40 H 6.859929 5.149773 4.633991 4.619284 4.804793 41 H 4.034658 3.830460 2.733424 3.865117 3.816603 42 H 5.526350 6.123498 5.431213 6.168418 6.054691 43 H 4.999598 5.062624 4.689743 5.088637 5.344993 44 H 2.720304 1.089660 2.184906 2.813103 4.225157 45 H 3.297643 1.089280 2.176737 2.737707 4.183421 46 H 6.079706 4.222620 2.784057 2.169344 1.091279 47 H 6.848223 4.710756 3.511996 2.171224 1.091846 48 H 5.884002 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027144 2.500934 3.716512 1.399113 22 C 5.973060 4.402208 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933601 3.763195 2.452128 2.418944 25 C 4.161033 3.753894 2.487156 3.717377 1.398332 26 C 3.869691 6.254441 5.761919 10.288486 6.767379 27 C 4.877306 7.243273 6.561744 10.530416 7.377860 28 C 6.126845 8.530635 7.910408 11.866050 8.755179 29 C 6.576015 8.989328 8.553948 12.910128 9.549256 30 C 5.870143 8.219068 7.962905 12.722902 9.093105 31 C 4.531449 6.861621 6.611897 11.479277 7.764565 32 H 6.785605 7.984403 7.082580 8.880232 7.163615 33 H 5.739856 7.647308 7.230522 11.274119 8.085493 34 H 2.440657 4.189972 3.175375 7.094634 3.780770 35 H 2.120351 4.267115 4.331995 9.797965 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820228 2.742043 2.723898 4.581614 2.158307 38 H 6.858799 5.066158 4.644142 2.672956 3.401453 39 H 6.184491 5.870669 4.631903 2.673274 3.401499 40 H 3.784555 4.022150 2.686844 4.590156 2.148075 41 H 4.899758 7.145565 6.290585 9.775120 6.920360 42 H 7.639173 10.054598 9.629475 13.928090 10.619055 43 H 6.510916 8.775411 8.659514 13.611475 9.864680 44 H 3.387584 5.160648 5.010447 9.858894 6.122950 45 H 2.569560 3.956077 3.547203 8.105926 4.479199 46 H 2.769334 4.791496 4.198195 8.597343 5.102165 47 H 2.685138 4.464777 4.392187 9.447914 5.588115 48 H 3.436934 5.698769 5.407203 10.257740 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031843 9.070857 9.025888 7.925291 6.718640 27 C 8.702389 9.609318 9.366054 8.152018 7.069669 28 C 10.082492 10.990733 10.724967 9.489979 8.430685 29 C 10.839082 11.846277 11.706749 10.527140 9.387317 30 C 10.316607 11.422708 11.445230 10.360560 9.133055 31 C 8.963088 10.091962 10.173961 9.140548 7.882400 32 H 7.931749 8.370287 8.093455 7.335533 6.839783 33 H 9.088223 10.046367 10.106974 9.216721 8.168225 34 H 5.105149 5.995838 5.839340 4.726851 3.539181 35 H 6.797049 8.065457 8.393855 7.543038 6.170832 36 H 2.929243 4.246302 5.260324 5.271265 4.275216 37 H 1.083874 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082823 41 H 8.263801 9.056483 8.681609 7.414666 6.433217 42 H 11.915796 12.912252 12.744341 11.544304 10.425933 43 H 11.040881 12.199065 12.305158 11.267164 10.007169 44 H 7.076831 8.229053 8.540027 7.772039 6.543539 45 H 5.409915 6.503115 6.798021 6.086327 4.904994 46 H 6.455290 7.444983 7.325294 6.172246 4.940591 47 H 6.782580 7.941448 8.097213 7.135619 5.821573 48 H 7.837336 8.942407 8.944922 7.837983 6.554845 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626423 5.613609 6.430583 7.190465 7.201424 33 H 3.165416 3.688471 4.093125 4.082749 3.605977 34 H 3.200432 3.617304 4.999647 5.880574 5.636122 35 H 2.762652 4.037380 4.989130 5.046223 4.094190 36 H 7.308984 8.318926 9.601061 10.029740 9.215657 37 H 8.331531 9.142554 10.508423 11.151094 10.504463 38 H 10.046142 10.630353 12.013517 12.839029 12.368977 39 H 8.149272 8.192046 9.477476 10.607209 10.582008 40 H 5.905057 6.139447 7.478406 8.484726 8.322903 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987935 4.920303 4.975418 4.040128 45 H 3.460999 4.488556 5.708032 6.129170 5.423418 46 H 3.319646 3.649079 4.727874 5.433613 5.217421 47 H 4.007886 4.724294 5.633910 5.957106 5.405102 48 H 2.671976 3.194763 3.927399 4.236599 3.850431 31 32 33 34 35 31 C 0.000000 32 H 6.466975 0.000000 33 H 3.108924 4.161381 0.000000 34 H 4.434602 5.023424 4.980979 0.000000 35 H 2.827889 7.126656 4.780275 3.483903 0.000000 36 H 7.860881 8.795280 8.574477 5.230615 5.211472 37 H 9.129036 8.392815 9.261658 5.632923 6.806448 38 H 11.022807 9.122942 10.880904 7.018037 8.931552 39 H 9.437801 7.382126 9.493389 5.012889 8.081821 40 H 7.130815 6.479269 7.590610 2.756906 5.632939 41 H 3.363414 5.279370 4.251594 3.182732 4.521268 42 H 3.383811 7.968849 4.847097 6.933350 6.052402 43 H 2.132495 7.987219 4.103336 6.554122 4.562689 44 H 2.799978 5.158771 2.678042 3.644732 2.561345 45 H 4.098932 4.602300 3.784085 2.559291 3.028765 46 H 4.242246 7.414983 6.258879 2.653833 3.060114 47 H 4.428868 8.596085 6.840314 3.882036 2.514176 48 H 3.069541 7.887999 5.750287 3.754819 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708607 2.455983 0.000000 39 H 6.282676 4.951696 4.298186 0.000000 40 H 4.744352 4.292294 4.950949 2.470224 0.000000 41 H 8.221514 8.815239 10.099879 7.352066 5.457035 42 H 11.091009 12.233351 13.910193 11.583365 9.503085 43 H 9.723138 11.144921 13.113462 11.541444 9.239395 44 H 6.056301 7.087364 9.032886 8.286929 6.107877 45 H 4.864536 5.513098 7.318937 6.656220 4.598817 46 H 5.799057 6.885495 8.468962 6.399500 4.061808 47 H 5.351752 6.963025 8.869580 7.555293 5.164314 48 H 6.691938 8.110873 9.929638 8.105625 5.719843 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478701 5.974523 4.513830 0.000000 45 H 4.571389 7.186930 6.069473 1.770137 0.000000 46 H 3.490856 6.387337 6.050786 4.763304 4.411521 47 H 4.893558 6.870223 5.983303 4.909182 4.829088 48 H 3.557941 5.131667 4.545018 4.417849 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724514 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521306928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000011 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2367 79. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2367 79. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 0.000000710 0.000000287 2 9 0.000000421 0.000001124 0.000000615 3 9 -0.000000253 0.000000359 -0.000000156 4 8 -0.000000023 -0.000000138 -0.000000079 5 7 0.000000668 -0.000000010 0.000000343 6 7 0.000000732 -0.000000512 0.000000369 7 7 0.000001100 -0.000000371 0.000000560 8 7 -0.000000369 0.000000229 -0.000000155 9 7 -0.000000482 -0.000002082 -0.000001129 10 6 0.000000979 -0.000000946 0.000000104 11 6 0.000000776 -0.000000305 0.000000564 12 6 0.000000533 0.000000069 0.000000319 13 6 -0.000000177 0.000000445 0.000000120 14 6 -0.000000138 0.000000740 0.000000146 15 6 -0.000000679 0.000000855 -0.000000028 16 6 0.000000221 0.000000286 0.000000127 17 6 -0.000000120 0.000000201 0.000000007 18 6 -0.000000120 -0.000000067 -0.000000118 19 6 -0.000000461 -0.000001760 -0.000000994 20 6 -0.000000259 -0.000000500 -0.000000350 21 6 -0.000000110 -0.000000708 -0.000000324 22 6 -0.000000146 -0.000001124 -0.000000562 23 6 -0.000000332 -0.000001339 -0.000000723 24 6 -0.000000506 -0.000001123 -0.000000741 25 6 -0.000000385 -0.000000750 -0.000000566 26 6 0.000000033 0.000000548 0.000000230 27 6 -0.000000099 0.000000346 0.000000023 28 6 -0.000000379 0.000000629 0.000000270 29 6 0.000000020 0.000000960 0.000000283 30 6 0.000000192 0.000001123 0.000000544 31 6 0.000000083 0.000000943 0.000000514 32 1 0.000001003 -0.000001129 0.000000171 33 1 0.000000938 0.000000261 0.000000676 34 1 -0.000000155 -0.000000150 -0.000000153 35 1 -0.000000020 0.000000955 0.000000381 36 1 -0.000000047 0.000000234 0.000000073 37 1 0.000000049 -0.000000536 -0.000000140 38 1 -0.000000082 -0.000001246 -0.000000512 39 1 -0.000000627 -0.000001323 -0.000000947 40 1 -0.000000507 -0.000000599 -0.000000575 41 1 -0.000000309 0.000000090 -0.000000168 42 1 -0.000000069 0.000001102 0.000000410 43 1 0.000000268 0.000001435 0.000000738 44 1 0.000000627 0.000000468 0.000000567 45 1 0.000000514 0.000000042 0.000000342 46 1 -0.000000744 0.000000541 -0.000000263 47 1 -0.000000751 0.000001034 -0.000000075 48 1 -0.000000637 0.000000992 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 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 0.000000295 RMS 0.000000061 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= 2.91D-11 DEPred=-9.70D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00255 0.00307 0.00413 0.00699 Eigenvalues --- 0.00861 0.01019 0.01495 0.01558 0.01647 Eigenvalues --- 0.01821 0.01908 0.02041 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02292 0.02298 0.02303 0.02352 0.02503 Eigenvalues --- 0.02521 0.02538 0.02916 0.03242 0.04387 Eigenvalues --- 0.04731 0.04962 0.05195 0.05470 0.05533 Eigenvalues --- 0.05618 0.06008 0.06744 0.06868 0.07216 Eigenvalues --- 0.07423 0.08445 0.08551 0.09533 0.12758 Eigenvalues --- 0.15338 0.15802 0.15836 0.15984 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16022 0.16087 0.16273 0.17298 0.17576 Eigenvalues --- 0.18799 0.19455 0.21262 0.22028 0.22287 Eigenvalues --- 0.22796 0.23096 0.23350 0.23437 0.23728 Eigenvalues --- 0.24154 0.24573 0.24828 0.24971 0.24999 Eigenvalues --- 0.25204 0.25659 0.25772 0.26072 0.27026 Eigenvalues --- 0.27602 0.29416 0.29640 0.30267 0.31136 Eigenvalues --- 0.32160 0.33049 0.34103 0.34560 0.34660 Eigenvalues --- 0.34714 0.34845 0.34953 0.35141 0.35496 Eigenvalues --- 0.35537 0.35572 0.35597 0.35623 0.35680 Eigenvalues --- 0.35806 0.35964 0.36030 0.36319 0.36362 Eigenvalues --- 0.38824 0.40603 0.40841 0.42537 0.42775 Eigenvalues --- 0.43346 0.43743 0.46093 0.46218 0.46930 Eigenvalues --- 0.47082 0.47280 0.47491 0.47716 0.47858 Eigenvalues --- 0.48351 0.48654 0.50256 0.51611 0.52305 Eigenvalues --- 0.52809 0.53170 0.54008 0.56262 0.60080 Eigenvalues --- 0.65584 0.67003 1.30662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.87185942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33968743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15216 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 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A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 D1 0.00036 -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 -3.11454 D5 1.27101 0.00000 0.00000 -0.00002 -0.00002 1.27099 D6 -0.83643 -0.00000 0.00000 -0.00002 -0.00002 -0.83646 D7 -2.93525 0.00000 0.00000 -0.00002 -0.00002 -2.93528 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 -0.00000 0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D13 0.03453 0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55930 0.00000 0.00000 0.00002 0.00002 -1.55928 D15 2.58153 0.00000 0.00000 0.00002 0.00002 2.58155 D16 0.54190 0.00000 0.00000 0.00002 0.00002 0.54193 D17 1.55260 0.00000 0.00000 0.00002 0.00002 1.55262 D18 -0.58975 0.00000 0.00000 0.00002 0.00002 -0.58973 D19 -2.62938 -0.00000 0.00000 0.00002 0.00002 -2.62936 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 -0.00074 D23 -3.13512 -0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 D26 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12025 0.00000 0.00000 0.00001 0.00001 -3.12024 D28 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92700 0.00000 0.00000 0.00000 0.00000 0.92701 D31 3.04210 -0.00000 0.00000 0.00000 0.00000 3.04210 D32 -1.12251 0.00000 0.00000 0.00000 0.00000 -1.12250 D33 3.05277 0.00000 0.00000 0.00000 0.00000 3.05277 D34 -1.11532 -0.00000 0.00000 0.00000 0.00000 -1.11532 D35 1.00326 0.00000 0.00000 0.00000 0.00000 1.00326 D36 -1.14012 0.00000 0.00000 0.00000 0.00000 -1.14012 D37 0.97497 -0.00000 0.00000 0.00000 0.00000 0.97497 D38 3.09355 0.00000 0.00000 0.00000 0.00000 3.09356 D39 -1.05510 0.00000 0.00000 -0.00001 -0.00001 -1.05511 D40 1.07477 -0.00000 0.00000 -0.00001 -0.00001 1.07477 D41 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14021 D42 3.11861 0.00000 0.00000 -0.00001 -0.00001 3.11860 D43 -1.03470 0.00000 0.00000 -0.00001 -0.00001 -1.03471 D44 1.03074 0.00000 0.00000 -0.00001 -0.00001 1.03073 D45 1.00840 0.00000 0.00000 -0.00001 -0.00001 1.00840 D46 3.13828 -0.00000 0.00000 -0.00001 -0.00001 3.13827 D47 -1.07947 0.00000 0.00000 -0.00001 -0.00001 -1.07947 D48 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D49 -3.13616 0.00000 0.00000 -0.00000 -0.00000 -3.13616 D50 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 D51 -1.05848 -0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10668 0.00000 0.00000 0.00000 0.00000 -2.10668 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00365 0.00000 0.00000 -0.00000 -0.00000 1.00364 D55 3.09770 0.00000 0.00000 -0.00000 -0.00000 3.09770 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14036 -0.00000 0.00000 -0.00001 -0.00001 -1.14036 D58 0.95370 -0.00000 0.00000 -0.00001 -0.00001 0.95369 D59 3.04423 -0.00000 0.00000 -0.00001 -0.00001 3.04423 D60 3.08027 0.00000 0.00000 -0.00000 -0.00000 3.08026 D61 -1.10886 0.00000 0.00000 -0.00000 -0.00000 -1.10887 D62 0.98167 0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38668 0.00000 0.00000 0.00006 0.00006 2.38674 D64 -0.78625 0.00000 0.00000 0.00005 0.00005 -0.78621 D65 -1.74361 0.00000 0.00000 0.00006 0.00006 -1.74356 D66 1.36663 0.00000 0.00000 0.00005 0.00005 1.36668 D67 0.32596 0.00000 0.00000 0.00006 0.00006 0.32601 D68 -2.84698 0.00000 0.00000 0.00005 0.00005 -2.84693 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10687 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 0.00000 0.00000 0.00000 0.00000 -0.02172 D73 2.84397 0.00000 0.00000 0.00002 0.00002 2.84399 D74 -0.29931 0.00000 0.00000 0.00002 0.00002 -0.29929 D75 -0.31127 0.00000 0.00000 0.00002 0.00002 -0.31125 D76 2.82864 0.00000 0.00000 0.00002 0.00002 2.82866 D77 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D78 -0.02952 0.00000 0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 -0.00000 0.00000 0.00000 0.00000 -0.01028 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 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 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D92 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D95 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D96 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01493 0.00000 0.00000 -0.00000 -0.00000 0.01493 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000275 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.956173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926407 6.673643 2 9 0 -1.989256 10.819230 2.821694 3 9 0 2.367743 9.376060 -0.054746 4 8 0 1.084463 8.418392 4.470004 5 7 0 1.125845 11.197506 5.089251 6 7 0 2.143282 10.918487 5.935549 7 7 0 2.702142 12.623060 4.566785 8 7 0 -0.492353 7.381523 6.489986 9 7 0 3.769328 4.254713 11.990095 10 6 0 3.060306 11.796599 5.583586 11 6 0 1.480234 12.213057 4.284117 12 6 0 -0.101818 10.427950 5.115923 13 6 0 -0.055081 9.191354 4.179724 14 6 0 -1.351200 8.339274 4.373893 15 6 0 -1.368983 7.117947 3.443981 16 6 0 -1.478360 7.879575 5.803358 17 6 0 -2.193863 7.228647 8.034158 18 6 0 -0.874544 7.012724 7.765491 19 6 0 2.985404 4.722512 11.278611 20 6 0 0.121013 6.429809 8.682265 21 6 0 -0.114478 6.371334 10.060178 22 6 0 0.818209 5.810027 10.914150 23 6 0 2.013893 5.301851 10.397244 24 6 0 2.264423 5.361887 9.023768 25 6 0 1.322485 5.922371 8.177978 26 6 0 0.069845 9.649357 2.730012 27 6 0 1.179014 9.294908 1.966262 28 6 0 1.283482 9.734327 0.658423 29 6 0 0.320695 10.524814 0.057916 30 6 0 -0.791105 10.885668 0.808389 31 6 0 -0.892896 10.445733 2.114708 32 1 0 4.018856 11.847976 6.080812 33 1 0 0.825184 12.618354 3.526586 34 1 0 0.912721 7.973412 5.322991 35 1 0 -2.207697 8.974800 4.140699 36 1 0 -2.744131 7.002845 8.934765 37 1 0 -1.027574 6.782091 10.475290 38 1 0 0.628865 5.770803 11.980398 39 1 0 3.191702 4.967709 8.624611 40 1 0 1.511253 5.963553 7.112531 41 1 0 1.954023 8.677460 2.398988 42 1 0 0.441068 10.847327 -0.969030 43 1 0 -1.579569 11.502628 0.394537 44 1 0 -0.929744 11.081049 4.841410 45 1 0 -0.239994 10.104681 6.146911 46 1 0 -0.486861 6.499193 3.616880 47 1 0 -2.259971 6.514122 3.627455 48 1 0 -1.377284 7.427902 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917693 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647829 4.234229 4.799719 0.000000 5 N 5.482023 3.871532 5.596489 2.847570 0.000000 6 N 5.977095 5.175308 6.189757 3.085351 1.352498 7 N 7.665657 5.320560 5.658037 4.506160 2.188581 8 N 2.551364 5.245466 7.415649 2.764376 4.375197 9 N 9.342028 12.661506 13.163238 9.005358 10.139626 10 C 7.254564 5.837925 6.174904 4.068943 2.084567 11 C 6.630366 4.014822 5.259464 3.819774 1.343568 12 C 4.117898 2.996500 5.825892 2.421321 1.449167 13 C 4.045199 2.869714 4.882103 1.407229 2.499294 14 C 2.847111 2.994431 5.875229 2.438842 3.849283 15 C 3.697771 3.804139 5.594934 2.960283 5.057062 16 C 1.734573 4.218164 7.165847 2.938745 4.277909 17 C 1.718390 6.332767 9.531527 4.986593 5.953552 18 C 2.540040 6.338233 8.789420 4.083362 5.355018 19 C 8.187416 11.551478 12.267111 7.976856 9.148316 20 C 3.984813 7.620140 9.490182 4.756663 6.053955 21 C 4.699689 8.700242 10.839810 6.072721 7.038498 22 C 6.072295 9.922793 11.637626 6.957117 7.940342 23 C 6.758200 10.190958 11.223569 6.760831 7.982617 24 C 6.291556 9.292045 9.926917 5.609928 7.129603 25 C 4.977351 7.977257 8.988786 4.476141 6.116041 26 C 5.273578 2.370001 3.620760 2.360571 3.012957 27 C 6.427570 3.618460 2.346089 2.654420 3.657290 28 C 7.590279 4.070327 1.346324 4.037257 4.668831 29 C 7.835909 3.614004 2.350049 4.948422 5.139564 30 C 6.923965 2.343795 3.605862 4.797149 4.700821 31 C 5.610604 1.356957 4.059864 3.683406 3.672653 32 H 8.042838 6.912132 6.817743 4.792432 3.126630 33 H 6.810517 3.413911 5.071281 4.312417 2.133337 34 H 4.118833 4.772487 5.744960 0.977286 3.239574 35 H 2.847529 2.278028 6.220725 3.355049 4.117363 36 H 2.453644 7.245983 10.610123 6.049462 6.881851 37 H 4.423397 8.706368 11.363913 6.572795 7.289891 38 H 6.768923 10.780679 12.683307 7.976422 8.785443 39 H 7.115220 9.734293 9.769530 5.797278 7.454992 40 H 4.919300 7.364947 7.984275 3.631987 5.624631 41 H 6.569808 4.507250 2.584573 2.261053 3.778099 42 H 8.867513 4.502982 2.590871 5.991392 6.106907 43 H 7.360187 2.554597 4.506153 5.763593 5.427034 44 H 4.183841 2.295728 6.144327 3.359273 2.073748 45 H 3.538281 3.824600 6.766959 2.722090 2.044120 46 H 4.193674 4.642438 5.468635 2.623015 5.181008 47 H 3.433583 4.388222 6.570010 3.939718 5.961098 48 H 4.592871 3.472083 4.882131 3.366836 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445682 6.432512 0.000000 9 N 9.149177 11.237154 7.628241 0.000000 10 C 1.317533 1.358382 5.738976 9.920994 0.000000 11 C 2.200630 1.319494 5.665746 11.311821 2.087747 12 C 2.439854 3.603089 3.364711 10.017427 3.477203 13 C 3.301319 4.419129 2.967154 9.999920 4.296948 14 C 4.615464 5.900645 2.476439 10.045395 5.733920 15 C 5.743519 6.938372 3.180581 10.374796 6.788689 16 C 4.729562 6.442543 1.300663 8.885582 5.999239 17 C 6.068765 8.068037 2.302818 7.749410 7.380907 18 C 5.264119 7.382430 1.381664 6.857072 6.567284 19 C 8.224816 10.370511 6.488148 1.157403 9.081940 20 C 5.637575 7.871198 2.467400 5.383585 6.858841 21 C 6.541150 8.786056 3.729549 4.825828 7.717035 22 C 7.255251 9.500298 4.874464 3.505105 8.323519 23 C 7.174264 9.384457 5.086548 2.591375 8.151567 24 C 6.358269 8.531174 4.254268 3.505662 7.339878 25 C 5.537452 7.735851 2.876122 4.827045 6.652627 26 C 4.023095 4.375571 4.426798 11.337437 4.657938 27 C 4.395573 4.489903 5.188313 11.514795 4.783592 28 C 5.476271 5.062871 6.534249 12.830136 5.627370 29 C 6.166309 5.513966 7.205058 13.913451 6.297296 30 C 5.907577 5.417273 6.681978 13.776707 6.202070 31 C 4.903131 4.865976 5.356573 12.553418 5.430079 32 H 2.098292 2.150992 6.361417 9.624943 1.081060 33 H 3.229555 2.145928 6.159711 12.257628 3.146792 34 H 3.250073 5.039157 1.920012 8.151025 4.392812 35 H 5.092192 6.131710 3.316638 10.936958 6.147872 36 H 6.943656 8.962586 3.345271 7.701455 8.240265 37 H 6.911827 9.107037 4.065517 5.629613 8.110785 38 H 8.082841 10.305997 5.830624 3.487281 9.118187 39 H 6.613774 8.678134 4.894424 3.488337 7.476553 40 H 5.131873 7.228283 2.532319 5.640005 6.225887 41 H 4.191096 4.563637 4.939684 10.716592 4.592881 42 H 7.111666 6.237862 8.277680 14.915722 7.120273 43 H 6.701018 6.082439 7.437744 14.683321 6.967143 44 H 3.266046 3.955226 4.073771 10.944580 4.121085 45 H 2.527243 4.182725 2.756261 9.189102 3.751253 46 H 5.641280 6.969491 3.005541 9.657306 6.671794 47 H 6.641865 7.926161 3.474326 10.554199 7.748314 48 H 6.090543 6.952422 4.187099 11.338878 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390985 1.551716 0.000000 14 C 4.799091 2.544431 1.563223 0.000000 15 C 5.897797 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976852 2.526396 1.506938 2.481673 17 C 7.239208 4.809188 4.825274 3.916773 4.665019 18 C 6.686435 4.391023 4.275006 3.672856 4.350976 19 C 10.358414 8.947719 8.922403 8.919766 9.277942 20 C 7.391694 5.362236 5.284885 4.937158 5.489375 21 C 8.368495 6.395463 6.521945 6.142971 6.775343 22 C 9.240910 7.469344 7.586073 7.340190 7.892901 23 C 9.242288 7.658033 7.620134 7.538603 7.942916 24 C 8.367663 6.821682 6.596186 6.599917 6.886175 25 C 7.399984 5.630724 5.345088 5.240331 5.575314 26 C 3.313155 2.515600 1.525464 2.537328 2.998002 27 C 3.738821 3.583947 2.536362 3.621037 3.662663 28 C 4.396416 4.719054 3.806065 4.763658 4.651919 29 C 4.696325 5.076548 4.348405 5.118543 5.091875 30 C 4.359086 4.386283 3.844260 4.417086 4.634221 31 C 3.668993 3.103774 2.557282 3.122680 3.614939 32 H 3.131453 4.464016 5.221947 6.637926 7.639035 33 H 1.080374 2.860628 3.598025 4.874946 5.922471 34 H 4.401809 2.664004 1.930565 2.481930 3.077120 35 H 4.909960 2.738144 2.163834 1.091724 2.153314 36 H 8.162113 5.770330 5.884808 4.952560 5.661536 37 H 8.609013 6.547681 6.810612 6.305283 7.047600 38 H 10.072746 8.327300 8.545084 8.269015 8.869984 39 H 8.617661 7.278213 6.938140 7.076299 7.229267 40 H 6.859825 5.149687 4.633946 4.619288 4.804856 41 H 4.034680 3.830461 2.733424 3.865116 3.816603 42 H 5.526358 6.123500 5.431213 6.168418 6.054686 43 H 4.999593 5.062624 4.689743 5.088638 5.344986 44 H 2.720296 1.089660 2.184906 2.813099 4.225153 45 H 3.297640 1.089280 2.176737 2.737706 4.183423 46 H 6.079713 4.222620 2.784054 2.169343 1.091279 47 H 6.848226 4.710755 3.511996 2.171225 1.091846 48 H 5.884010 4.244486 2.834340 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933603 3.763196 2.452128 2.418944 25 C 4.161033 3.753896 2.487157 3.717377 1.398332 26 C 3.869693 6.254453 5.761923 10.288480 6.767379 27 C 4.877306 7.243279 6.561747 10.530417 7.377862 28 C 6.126846 8.530640 7.910412 11.866053 8.755182 29 C 6.576017 8.989336 8.553952 12.910127 9.549259 30 C 5.870148 8.219080 7.962910 12.722895 9.093105 31 C 4.531454 6.861636 6.611901 11.479267 7.764564 32 H 6.785615 7.984462 7.082596 8.880167 7.163607 33 H 5.739863 7.647339 7.230524 11.274074 8.085479 34 H 2.440661 4.189984 3.175381 7.094630 3.780772 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742037 2.723898 4.581613 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673275 3.401499 40 H 3.784556 4.022157 2.686847 4.590155 2.148076 41 H 4.899756 7.145569 6.290588 9.775125 6.920364 42 H 7.639175 10.054606 9.629479 13.928090 10.619058 43 H 6.510922 8.775425 8.659518 13.611466 9.864679 44 H 3.387589 5.160682 5.010446 9.858850 6.122932 45 H 2.569568 3.956119 3.547204 8.105879 4.479178 46 H 2.769334 4.791482 4.198212 8.597403 5.102200 47 H 2.685132 4.464746 4.392193 9.447963 5.588139 48 H 3.436934 5.698754 5.407213 10.257786 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031858 9.070867 9.025884 7.925272 6.718620 27 C 8.702406 9.609333 9.366055 8.152003 7.069653 28 C 10.082510 10.990749 10.724970 9.489967 8.430672 29 C 10.839097 11.846289 11.706749 10.527127 9.387304 30 C 10.316619 11.422716 11.445225 10.360544 9.133040 31 C 8.963099 10.091969 10.173954 9.140529 7.882382 32 H 7.931797 8.370312 8.093405 7.335419 6.839687 33 H 9.088236 10.046366 10.106937 9.216655 8.168166 34 H 5.105167 5.995851 5.839338 4.726829 3.539156 35 H 6.797045 8.065453 8.393851 7.543034 6.170828 36 H 2.929237 4.246298 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263821 9.056503 8.681614 7.414653 6.433201 42 H 11.915811 12.912265 12.744342 11.544292 10.425921 43 H 11.040891 12.199070 12.305151 11.267147 10.007154 44 H 7.076836 8.229046 8.539990 7.771978 6.543484 45 H 5.409925 6.503109 6.797979 6.086256 4.904925 46 H 6.455315 7.445019 7.325349 6.172314 4.940654 47 H 6.782584 7.941465 8.097257 7.135684 5.821633 48 H 7.837352 8.942431 8.944963 7.838035 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626408 5.613589 6.430558 7.190440 7.201403 33 H 3.165439 3.688509 4.093165 4.082779 3.605993 34 H 3.200433 3.617304 4.999648 5.880575 5.636123 35 H 2.762655 4.037383 4.989134 5.046229 4.094196 36 H 7.308997 8.318933 9.601067 10.029749 9.215672 37 H 8.331559 9.142584 10.508451 11.151121 10.504487 38 H 10.046160 10.630377 12.013541 12.839049 12.368992 39 H 8.149240 8.192019 9.477452 10.607185 10.581981 40 H 5.905022 6.139413 7.478377 8.484700 8.322877 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987937 4.920306 4.975421 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423420 46 H 3.319637 3.649069 4.727862 5.433599 5.217409 47 H 4.007886 4.724294 5.633909 5.957105 5.405101 48 H 2.671976 3.194767 3.927400 4.236596 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466960 0.000000 33 H 3.108935 4.161381 0.000000 34 H 4.434602 5.023407 4.980985 0.000000 35 H 2.827894 7.126650 4.780270 3.483906 0.000000 36 H 7.860898 8.795358 8.574517 5.230629 5.211471 37 H 9.129060 8.392918 9.261704 5.632955 6.806446 38 H 11.022820 9.123003 10.880921 7.018058 8.931549 39 H 9.437771 7.381949 9.493294 5.012854 8.081816 40 H 7.130785 6.479116 7.590525 2.756851 5.632938 41 H 3.363414 5.279350 4.251635 3.182732 4.521270 42 H 3.383811 7.968823 4.847127 6.933352 6.052408 43 H 2.132495 7.987199 4.103341 6.554123 4.562695 44 H 2.799980 5.158773 2.678029 3.644723 2.561336 45 H 4.098933 4.602309 3.784079 2.559278 3.028758 46 H 4.242236 7.414980 6.258893 2.653858 3.060114 47 H 4.428867 8.596082 6.840322 3.882054 2.514178 48 H 3.069534 7.887994 5.750301 3.754842 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708599 2.455981 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470223 0.000000 41 H 8.221518 8.815271 10.099907 7.352039 5.456998 42 H 11.091018 12.233377 13.910214 11.583343 9.503061 43 H 9.723155 11.144942 13.113473 11.541417 9.239371 44 H 6.056344 7.087398 9.032892 8.286848 6.107800 45 H 4.864589 5.513144 7.318948 6.656127 4.598721 46 H 5.799037 6.885506 8.468992 6.399581 4.061889 47 H 5.351710 6.963007 8.869586 7.555376 5.164399 48 H 6.691916 8.110876 9.929657 8.105689 5.719903 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478703 5.974526 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770136 0.000000 46 H 3.490848 6.387323 6.050774 4.763300 4.411524 47 H 4.893557 6.870222 5.983301 4.909177 4.829088 48 H 3.557949 5.131663 4.545009 4.417843 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518914483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000028 -0.000024 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3574 3424. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3317 1967. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000124 0.000000740 0.000000169 2 9 0.000000388 0.000001038 0.000000676 3 9 -0.000000474 0.000000441 -0.000000016 4 8 -0.000000262 0.000000001 0.000000025 5 7 0.000000692 0.000000043 0.000000214 6 7 0.000000677 -0.000000455 0.000000195 7 7 0.000000860 -0.000000416 0.000000399 8 7 -0.000000130 -0.000000194 0.000000163 9 7 -0.000000536 -0.000002071 -0.000001187 10 6 0.000000981 -0.000001078 0.000000452 11 6 0.000001143 -0.000000084 0.000000539 12 6 0.000000348 -0.000000129 0.000000444 13 6 0.000000325 0.000000672 0.000000031 14 6 -0.000000290 0.000000299 0.000000230 15 6 -0.000000335 0.000000915 -0.000000035 16 6 -0.000000515 0.000000729 0.000000033 17 6 -0.000000147 0.000000309 0.000000078 18 6 0.000000009 -0.000000025 -0.000000535 19 6 -0.000000290 -0.000001830 -0.000000823 20 6 -0.000000198 -0.000000549 -0.000000163 21 6 -0.000000089 -0.000000690 -0.000000495 22 6 0.000000019 -0.000001168 -0.000000579 23 6 -0.000000522 -0.000001256 -0.000000771 24 6 -0.000000504 -0.000001156 -0.000000720 25 6 -0.000000462 -0.000000757 -0.000000529 26 6 -0.000000142 0.000000511 0.000000322 27 6 -0.000000149 0.000000410 -0.000000045 28 6 -0.000000012 0.000000486 0.000000139 29 6 -0.000000116 0.000000987 0.000000361 30 6 0.000000207 0.000001133 0.000000442 31 6 0.000000158 0.000000956 0.000000691 32 1 0.000001015 -0.000001080 0.000000160 33 1 0.000000894 0.000000152 0.000000658 34 1 -0.000000152 -0.000000158 -0.000000186 35 1 -0.000000105 0.000000949 0.000000290 36 1 -0.000000012 0.000000238 0.000000066 37 1 0.000000033 -0.000000475 -0.000000174 38 1 -0.000000030 -0.000001235 -0.000000528 39 1 -0.000000665 -0.000001359 -0.000000905 40 1 -0.000000591 -0.000000588 -0.000000592 41 1 -0.000000274 0.000000088 -0.000000168 42 1 -0.000000060 0.000001103 0.000000398 43 1 0.000000289 0.000001420 0.000000710 44 1 0.000000652 0.000000512 0.000000550 45 1 0.000000598 0.000000025 0.000000366 46 1 -0.000000867 0.000000551 -0.000000315 47 1 -0.000000840 0.000001001 -0.000000064 48 1 -0.000000641 0.000001043 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 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 0.000000308 RMS 0.000000062 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= 7.28D-12 DEPred=-3.96D-11 R=-1.84D-01 Trust test=-1.84D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00282 0.00313 0.00412 0.00675 Eigenvalues --- 0.00861 0.01017 0.01480 0.01564 0.01646 Eigenvalues --- 0.01821 0.01907 0.02048 0.02121 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02265 0.02271 Eigenvalues --- 0.02291 0.02298 0.02304 0.02351 0.02502 Eigenvalues --- 0.02520 0.02537 0.02915 0.03242 0.04390 Eigenvalues --- 0.04729 0.04947 0.05193 0.05474 0.05535 Eigenvalues --- 0.05624 0.06010 0.06742 0.06822 0.07177 Eigenvalues --- 0.07360 0.08434 0.08559 0.09534 0.12761 Eigenvalues --- 0.15391 0.15785 0.15840 0.15983 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16010 Eigenvalues --- 0.16022 0.16092 0.16287 0.17299 0.17566 Eigenvalues --- 0.18827 0.19456 0.21258 0.22027 0.22256 Eigenvalues --- 0.22850 0.23130 0.23318 0.23435 0.23732 Eigenvalues --- 0.24152 0.24575 0.24827 0.24970 0.25000 Eigenvalues --- 0.25208 0.25642 0.25772 0.26063 0.26889 Eigenvalues --- 0.27628 0.29407 0.29641 0.30257 0.31256 Eigenvalues --- 0.32138 0.33054 0.34112 0.34565 0.34659 Eigenvalues --- 0.34711 0.34870 0.34949 0.35147 0.35499 Eigenvalues --- 0.35537 0.35572 0.35596 0.35625 0.35679 Eigenvalues --- 0.35806 0.35966 0.36030 0.36321 0.36370 Eigenvalues --- 0.38771 0.40580 0.40898 0.42536 0.42774 Eigenvalues --- 0.43310 0.43686 0.46081 0.46156 0.46951 Eigenvalues --- 0.47083 0.47279 0.47492 0.47735 0.47963 Eigenvalues --- 0.48342 0.48660 0.50342 0.51692 0.52306 Eigenvalues --- 0.52859 0.53200 0.54014 0.56241 0.60075 Eigenvalues --- 0.65514 0.67006 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.89234552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36672806D-03 Quartic linear search produced a step of -0.64454. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 -0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 -0.00000 -0.00000 -0.00000 2.09439 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 -0.00000 0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 -0.00000 -0.00000 0.00000 0.00000 2.14054 A75 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 A76 2.09966 -0.00000 -0.00000 0.00000 0.00000 2.09966 A77 2.12216 -0.00000 -0.00000 0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 -0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 0.00000 0.00000 2.07798 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 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 D1 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 0.00000 0.00001 -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 -3.11454 D5 1.27099 0.00000 0.00001 0.00000 0.00002 1.27101 D6 -0.83646 -0.00000 0.00001 0.00000 0.00002 -0.83644 D7 -2.93528 0.00000 0.00001 0.00000 0.00002 -2.93526 D8 0.00094 -0.00000 0.00000 -0.00000 0.00000 0.00094 D9 3.11824 -0.00000 0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.032774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926461 6.673661 2 9 0 -1.989265 10.819213 2.821684 3 9 0 2.367754 9.376072 -0.054740 4 8 0 1.084471 8.418413 4.470014 5 7 0 1.125825 11.197525 5.089250 6 7 0 2.143253 10.918525 5.935565 7 7 0 2.702123 12.623077 4.566780 8 7 0 -0.492351 7.381514 6.489984 9 7 0 3.769313 4.254655 11.990076 10 6 0 3.060278 11.796634 5.583599 11 6 0 1.480220 12.213064 4.284103 12 6 0 -0.101832 10.427959 5.115919 13 6 0 -0.055079 9.191361 4.179725 14 6 0 -1.351191 8.339267 4.373892 15 6 0 -1.368950 7.117931 3.443992 16 6 0 -1.478354 7.879583 5.803361 17 6 0 -2.193848 7.228696 8.034175 18 6 0 -0.874538 7.012737 7.765496 19 6 0 2.985392 4.722466 11.278596 20 6 0 0.121014 6.429807 8.682265 21 6 0 -0.114460 6.371357 10.060181 22 6 0 0.818223 5.810035 10.914149 23 6 0 2.013886 5.301820 10.397235 24 6 0 2.264400 5.361830 9.023754 25 6 0 1.322466 5.922329 8.177969 26 6 0 0.069847 9.649359 2.730012 27 6 0 1.179021 9.294916 1.966266 28 6 0 1.283488 9.734332 0.658426 29 6 0 0.320696 10.524808 0.057913 30 6 0 -0.791110 10.885655 0.808381 31 6 0 -0.892900 10.445724 2.114703 32 1 0 4.018821 11.848024 6.080836 33 1 0 0.825178 12.618344 3.526557 34 1 0 0.912724 7.973421 5.322994 35 1 0 -2.207694 8.974780 4.140685 36 1 0 -2.744112 7.002916 8.934790 37 1 0 -1.027539 6.782145 10.475300 38 1 0 0.628891 5.770831 11.980400 39 1 0 3.191663 4.967622 8.624591 40 1 0 1.511221 5.963493 7.112519 41 1 0 1.954034 8.677477 2.398996 42 1 0 0.441068 10.847317 -0.969034 43 1 0 -1.579578 11.502606 0.394525 44 1 0 -0.929763 11.081051 4.841401 45 1 0 -0.240008 10.104694 6.146908 46 1 0 -0.486825 6.499186 3.616908 47 1 0 -2.259934 6.514099 3.627460 48 1 0 -1.377240 7.427876 2.397740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917668 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647821 4.234228 4.799721 0.000000 5 N 5.481979 3.871533 5.596491 2.847565 0.000000 6 N 5.977047 5.175310 6.189775 3.085355 1.352498 7 N 7.665613 5.320565 5.658029 4.506147 2.188581 8 N 2.551364 5.245470 7.415650 2.764381 4.375214 9 N 9.342028 12.661519 13.163239 9.005364 10.139668 10 C 7.254517 5.837929 6.174915 4.068939 2.084567 11 C 6.630325 4.014825 5.259449 3.819759 1.343568 12 C 4.117857 2.996498 5.825893 2.421319 1.449167 13 C 4.045183 2.869713 4.882103 1.407229 2.499293 14 C 2.847112 2.994432 5.875227 2.438843 3.849284 15 C 3.697799 3.804148 5.594933 2.960278 5.057061 16 C 1.734572 4.218158 7.165847 2.938745 4.277902 17 C 1.718390 6.332751 9.531525 4.986586 5.953522 18 C 2.540040 6.338230 8.789419 4.083361 5.355016 19 C 8.187416 11.551490 12.267112 7.976861 9.148354 20 C 3.984813 7.620143 9.490183 4.756665 6.053969 21 C 4.699689 8.700239 10.839803 6.072713 7.038492 22 C 6.072295 9.922795 11.637620 6.957111 7.940348 23 C 6.758200 10.190967 11.223570 6.760836 7.982649 24 C 6.291555 9.292060 9.926926 5.609944 7.129657 25 C 4.977350 7.977269 8.988796 4.476159 6.116089 26 C 5.273565 2.370001 3.620760 2.360572 3.012958 27 C 6.427563 3.618460 2.346089 2.654422 3.657291 28 C 7.590273 4.070327 1.346324 4.037259 4.668833 29 C 7.835900 3.614004 2.350049 4.948423 5.139566 30 C 6.923950 2.343795 3.605861 4.797149 4.700823 31 C 5.610587 1.356957 4.059864 3.683406 3.672654 32 H 8.042789 6.912137 6.817761 4.792431 3.126631 33 H 6.810481 3.413915 5.071248 4.312397 2.133337 34 H 4.118824 4.772486 5.744959 0.977286 3.239583 35 H 2.847526 2.278027 6.220719 3.355049 4.117369 36 H 2.453645 7.245963 10.610121 6.049454 6.881812 37 H 4.423398 8.706359 11.363899 6.572779 7.289863 38 H 6.768924 10.780677 12.683296 7.976412 8.785437 39 H 7.115220 9.734314 9.769546 5.797303 7.455066 40 H 4.919298 7.364964 7.984293 3.632021 5.624699 41 H 6.569805 4.507250 2.584573 2.261055 3.778100 42 H 8.867504 4.502982 2.590871 5.991393 6.106909 43 H 7.360171 2.554597 4.506152 5.763594 5.427036 44 H 4.183795 2.295727 6.144328 3.359272 2.073750 45 H 3.538234 3.824598 6.766959 2.722087 2.044119 46 H 4.193699 4.642450 5.468646 2.623012 5.181006 47 H 3.433630 4.388228 6.570006 3.939715 5.961097 48 H 4.592898 3.472099 4.882121 3.366824 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445699 6.432524 0.000000 9 N 9.149225 11.237201 7.628240 0.000000 10 C 1.317532 1.358382 5.738990 9.921045 0.000000 11 C 2.200630 1.319493 5.665759 11.311862 2.087747 12 C 2.439853 3.603090 3.364727 10.017458 3.477202 13 C 3.301323 4.419123 2.967161 9.999931 4.296948 14 C 4.615467 5.900643 2.476437 10.045390 5.733920 15 C 5.743519 6.938365 3.180560 10.374760 6.788685 16 C 4.729555 6.442535 1.300663 8.885581 5.999231 17 C 6.068727 8.068005 2.302818 7.749410 7.380869 18 C 5.264113 7.382425 1.381664 6.857072 6.567277 19 C 8.224860 10.370553 6.488147 1.157403 9.081985 20 C 5.637588 7.871209 2.467400 5.383584 6.858851 21 C 6.541136 8.786046 3.729548 4.825828 7.717020 22 C 7.255252 9.500301 4.874463 3.505105 8.323518 23 C 7.174301 9.384491 5.086547 2.591375 8.151603 24 C 6.358336 8.531232 4.254268 3.505662 7.339945 25 C 5.537511 7.735900 2.876121 4.827044 6.652684 26 C 4.023104 4.375568 4.426802 11.337445 4.657943 27 C 4.395587 4.489896 5.188315 11.514800 4.783599 28 C 5.476286 5.062865 6.534250 12.830139 5.627380 29 C 6.166322 5.513965 7.205059 13.913457 6.297306 30 C 5.907587 5.417275 6.681980 13.776716 6.202078 31 C 4.903138 4.865978 5.356576 12.553428 5.430085 32 H 2.098292 2.150992 6.361431 9.625000 1.081060 33 H 3.229555 2.145928 6.159722 12.257666 3.146792 34 H 3.250089 5.039157 1.920015 8.151031 4.392820 35 H 5.092199 6.131715 3.316640 10.936962 6.147878 36 H 6.943607 8.962544 3.345271 7.701455 8.240216 37 H 6.911784 9.107001 4.065516 5.629613 8.110740 38 H 8.082826 10.305985 5.830623 3.487281 9.118170 39 H 6.613869 8.678218 4.894424 3.488336 7.476650 40 H 5.131961 7.228353 2.532318 5.640006 6.225971 41 H 4.191112 4.563626 4.939686 10.716595 4.592888 42 H 7.111680 6.237862 8.277681 14.915728 7.120285 43 H 6.701026 6.082444 7.437746 14.683331 6.967152 44 H 3.266043 3.955231 4.073786 10.944613 4.121085 45 H 2.527236 4.182725 2.756281 9.189136 3.751249 46 H 5.641279 6.969482 3.005511 9.657254 6.671789 47 H 6.641865 7.926156 3.474306 10.554158 7.748311 48 H 6.090542 6.952413 4.187079 11.338837 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390978 1.551715 0.000000 14 C 4.799089 2.544433 1.563224 0.000000 15 C 5.897790 3.918828 2.562551 1.535152 0.000000 16 C 5.462634 2.976846 2.526394 1.506937 2.481673 17 C 7.239181 4.809162 4.825263 3.916773 4.665030 18 C 6.686432 4.391022 4.275005 3.672854 4.350966 19 C 10.358452 8.947748 8.922413 8.919761 9.277908 20 C 7.391707 5.362248 5.284889 4.937155 5.489354 21 C 8.368490 6.395460 6.521941 6.142968 6.775328 22 C 9.240916 7.469351 7.586072 7.340186 7.892881 23 C 9.242319 7.658058 7.620142 7.538599 7.942885 24 C 8.367713 6.821722 6.596204 6.599912 6.886136 25 C 7.400028 5.630761 5.345105 5.240327 5.575277 26 C 3.313146 2.515600 1.525463 2.537328 2.998004 27 C 3.738807 3.583948 2.536362 3.621036 3.662662 28 C 4.396403 4.719055 3.806065 4.763657 4.651920 29 C 4.696317 5.076548 4.348405 5.118542 5.091880 30 C 4.359082 4.386282 3.844260 4.417086 4.634229 31 C 3.668990 3.103773 2.557282 3.122680 3.614946 32 H 3.131453 4.464015 5.221949 6.637926 7.639032 33 H 1.080374 2.860630 3.598013 4.874942 5.922462 34 H 4.401809 2.664012 1.930566 2.481924 3.077100 35 H 4.909966 2.738151 2.163835 1.091724 2.153313 36 H 8.162077 5.770298 5.884796 4.952560 5.661551 37 H 8.608987 6.547661 6.810599 6.305280 7.047596 38 H 10.072741 8.327299 8.545079 8.269012 8.869967 39 H 8.617731 7.278267 6.938165 7.076295 7.229220 40 H 6.859886 5.149739 4.633973 4.619283 4.804810 41 H 4.034663 3.830462 2.733425 3.865115 3.816598 42 H 5.526351 6.123500 5.431213 6.168417 6.054691 43 H 4.999593 5.062624 4.689743 5.088638 5.344996 44 H 2.720303 1.089660 2.184906 2.813103 4.225157 45 H 3.297643 1.089280 2.176736 2.737707 4.183421 46 H 6.079705 4.222619 2.784057 2.169344 1.091279 47 H 6.848222 4.710756 3.511996 2.171224 1.091846 48 H 5.884001 4.244486 2.834336 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027142 2.500933 3.716512 1.399113 22 C 5.973060 4.402206 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487156 3.717376 1.398333 26 C 3.869691 6.254444 5.761921 10.288488 6.767382 27 C 4.877306 7.243275 6.561746 10.530422 7.377864 28 C 6.126845 8.530636 7.910411 11.866057 8.755183 29 C 6.576015 8.989329 8.553950 12.910132 9.549260 30 C 5.870144 8.219070 7.962907 12.722903 9.093107 31 C 4.531450 6.861624 6.611898 11.479276 7.764566 32 H 6.785607 7.984422 7.082587 8.880217 7.163617 33 H 5.739857 7.647317 7.230523 11.274109 8.085491 34 H 2.440658 4.189978 3.175380 7.094636 3.780774 35 H 2.120351 4.267115 4.331994 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742039 2.723898 4.581614 2.158308 38 H 6.858800 5.066155 4.644141 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784555 4.022155 2.686845 4.590156 2.148075 41 H 4.899757 7.145567 6.290588 9.775127 6.920365 42 H 7.639173 10.054600 9.629477 13.928095 10.619059 43 H 6.510918 8.775413 8.659516 13.611475 9.864681 44 H 3.387583 5.160655 5.010445 9.858881 6.122944 45 H 2.569561 3.956088 3.547203 8.105912 4.479192 46 H 2.769332 4.791488 4.198194 8.597354 5.102169 47 H 2.685137 4.464768 4.392187 9.447925 5.588120 48 H 3.436934 5.698764 5.407203 10.257748 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031852 9.070865 9.025890 7.925286 6.718634 27 C 8.702400 9.609329 9.366059 8.152015 7.069666 28 C 10.082503 10.990744 10.724973 9.489978 8.430683 29 C 10.839091 11.846286 11.706753 10.527138 9.387314 30 C 10.316615 11.422715 11.445231 10.360556 9.133051 31 C 8.963095 10.091968 10.173961 9.140542 7.882394 32 H 7.931777 8.370308 8.093445 7.335494 6.839748 33 H 9.088235 10.046375 10.106966 9.216698 8.168203 34 H 5.105161 5.995848 5.839343 4.726845 3.539173 35 H 6.797050 8.065458 8.393854 7.543037 6.170830 36 H 2.929239 4.246299 5.260324 5.271268 4.275219 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388191 2.140583 1.082823 41 H 8.263814 9.056496 8.681616 7.414665 6.433214 42 H 11.915806 12.912262 12.744346 11.544302 10.425930 43 H 11.040887 12.199070 12.305158 11.267159 10.007164 44 H 7.076836 8.229054 8.540016 7.772017 6.543518 45 H 5.409924 6.503118 6.798008 6.086301 4.904967 46 H 6.455290 7.444985 7.325303 6.172260 4.940604 47 H 6.782576 7.941448 8.097222 7.135637 5.821590 48 H 7.837337 8.942409 8.944929 7.837994 6.554855 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626416 5.613601 6.430574 7.190455 7.201415 33 H 3.165420 3.688480 4.093135 4.082755 3.605978 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762652 4.037378 4.989128 5.046223 4.094191 36 H 7.308987 8.318928 9.601062 10.029741 9.215660 37 H 8.331546 9.142570 10.508438 11.151109 10.504476 38 H 10.046154 10.630367 12.013532 12.839042 12.368987 39 H 8.149261 8.192039 9.477470 10.607202 10.582000 40 H 5.905043 6.139435 7.478396 8.484716 8.322893 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920306 4.975421 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319647 3.649078 4.727874 5.433615 5.217424 47 H 4.007886 4.724291 5.633907 5.957105 5.405104 48 H 2.671976 3.194758 3.927395 4.236599 3.850435 31 32 33 34 35 31 C 0.000000 32 H 6.466968 0.000000 33 H 3.108924 4.161381 0.000000 34 H 4.434602 5.023417 4.980980 0.000000 35 H 2.827890 7.126656 4.780275 3.483904 0.000000 36 H 7.860884 8.795305 8.574488 5.230621 5.211472 37 H 9.129049 8.392866 9.261685 5.632941 6.806450 38 H 11.022816 9.122980 10.880921 7.018050 8.931554 39 H 9.437791 7.382060 9.493353 5.012877 8.081818 40 H 7.130804 6.479208 7.590574 2.756884 5.632937 41 H 3.363414 5.279362 4.251605 3.182732 4.521266 42 H 3.383811 7.968839 4.847103 6.933351 6.052401 43 H 2.132495 7.987210 4.103334 6.554122 4.562690 44 H 2.799979 5.158772 2.678041 3.644730 2.561346 45 H 4.098932 4.602303 3.784085 2.559287 3.028766 46 H 4.242249 7.414975 6.258883 2.653834 3.060114 47 H 4.428870 8.596080 6.840315 3.882038 2.514175 48 H 3.069545 7.887990 5.750290 3.754819 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282680 4.951696 4.298186 0.000000 40 H 4.744358 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815257 10.099896 7.352059 5.457022 42 H 11.091011 12.233365 13.910206 11.583360 9.503076 43 H 9.723141 11.144932 13.113470 11.541435 9.239386 44 H 6.056309 7.087381 9.032893 8.286899 6.107846 45 H 4.864550 5.513122 7.318947 6.656184 4.598777 46 H 5.799048 6.885490 8.468962 6.399519 4.061828 47 H 5.351740 6.963014 8.869576 7.555318 5.164341 48 H 6.691931 8.110871 9.929639 8.105639 5.719857 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478704 5.974526 4.513831 0.000000 45 H 4.571390 7.186931 6.069474 1.770137 0.000000 46 H 3.490852 6.387339 6.050791 4.763304 4.411519 47 H 4.893552 6.870222 5.983306 4.909181 4.829088 48 H 3.557933 5.131666 4.545023 4.417851 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299130 0.0724515 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521050353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= -0.000023 0.000022 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000033 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3553. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3163 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3553. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1333 708. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000012 0.000000586 0.000000196 2 9 0.000000330 0.000001097 0.000000685 3 9 -0.000000440 0.000000429 -0.000000013 4 8 -0.000000203 -0.000000019 -0.000000083 5 7 0.000000757 -0.000000229 0.000000408 6 7 0.000000649 -0.000000602 0.000000098 7 7 0.000000993 -0.000000546 0.000000507 8 7 -0.000000116 0.000000101 -0.000000066 9 7 -0.000000470 -0.000002101 -0.000001120 10 6 0.000000966 -0.000000727 0.000000301 11 6 0.000000947 -0.000000030 0.000000525 12 6 0.000000519 0.000000241 0.000000403 13 6 0.000000091 0.000000242 0.000000096 14 6 -0.000000183 0.000000642 0.000000112 15 6 -0.000000602 0.000000807 -0.000000073 16 6 -0.000000282 0.000000483 0.000000067 17 6 -0.000000087 0.000000282 0.000000096 18 6 -0.000000151 -0.000000084 -0.000000211 19 6 -0.000000428 -0.000001762 -0.000000946 20 6 -0.000000199 -0.000000521 -0.000000331 21 6 -0.000000104 -0.000000728 -0.000000351 22 6 -0.000000153 -0.000001094 -0.000000548 23 6 -0.000000317 -0.000001354 -0.000000790 24 6 -0.000000463 -0.000001183 -0.000000675 25 6 -0.000000508 -0.000000669 -0.000000553 26 6 0.000000028 0.000000548 0.000000260 27 6 -0.000000205 0.000000389 0.000000062 28 6 -0.000000076 0.000000555 0.000000002 29 6 -0.000000044 0.000000938 0.000000402 30 6 0.000000129 0.000001135 0.000000538 31 6 0.000000180 0.000000948 0.000000476 32 1 0.000000988 -0.000001143 0.000000184 33 1 0.000000898 0.000000190 0.000000670 34 1 -0.000000125 -0.000000119 -0.000000130 35 1 0.000000015 0.000000983 0.000000376 36 1 -0.000000048 0.000000246 0.000000052 37 1 0.000000051 -0.000000524 -0.000000176 38 1 -0.000000051 -0.000001258 -0.000000524 39 1 -0.000000651 -0.000001318 -0.000000921 40 1 -0.000000544 -0.000000596 -0.000000594 41 1 -0.000000275 0.000000071 -0.000000143 42 1 -0.000000047 0.000001103 0.000000390 43 1 0.000000298 0.000001428 0.000000729 44 1 0.000000634 0.000000477 0.000000564 45 1 0.000000521 0.000000038 0.000000375 46 1 -0.000000785 0.000000564 -0.000000283 47 1 -0.000000777 0.000001043 -0.000000055 48 1 -0.000000646 0.000001043 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 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 0.000000229 RMS 0.000000042 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= -3.09D-11 DEPred=-8.03D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00248 0.00306 0.00413 0.00705 Eigenvalues --- 0.00863 0.01018 0.01482 0.01551 0.01648 Eigenvalues --- 0.01821 0.01908 0.02042 0.02122 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02272 Eigenvalues --- 0.02292 0.02298 0.02302 0.02352 0.02501 Eigenvalues --- 0.02520 0.02538 0.02915 0.03241 0.04384 Eigenvalues --- 0.04731 0.04957 0.05197 0.05481 0.05538 Eigenvalues --- 0.05623 0.06006 0.06744 0.06875 0.07213 Eigenvalues --- 0.07403 0.08443 0.08554 0.09540 0.12757 Eigenvalues --- 0.15424 0.15792 0.15840 0.15982 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16022 0.16090 0.16288 0.17299 0.17638 Eigenvalues --- 0.18827 0.19452 0.21244 0.22029 0.22265 Eigenvalues --- 0.22753 0.23084 0.23345 0.23447 0.23728 Eigenvalues --- 0.24154 0.24565 0.24827 0.24970 0.25000 Eigenvalues --- 0.25220 0.25644 0.25773 0.26053 0.26932 Eigenvalues --- 0.27680 0.29434 0.29660 0.30279 0.31309 Eigenvalues --- 0.32154 0.33058 0.34110 0.34571 0.34663 Eigenvalues --- 0.34712 0.34890 0.34953 0.35152 0.35500 Eigenvalues --- 0.35538 0.35572 0.35597 0.35628 0.35679 Eigenvalues --- 0.35807 0.35971 0.36032 0.36320 0.36370 Eigenvalues --- 0.38805 0.40593 0.40892 0.42532 0.42775 Eigenvalues --- 0.43333 0.43715 0.46093 0.46186 0.46924 Eigenvalues --- 0.47085 0.47280 0.47500 0.47736 0.47934 Eigenvalues --- 0.48353 0.48660 0.50387 0.51657 0.52306 Eigenvalues --- 0.52852 0.53173 0.54013 0.56238 0.60076 Eigenvalues --- 0.65519 0.67016 1.30710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.61633166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29255847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 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 0.000244 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.001903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926393 6.673638 2 9 0 -1.989251 10.819238 2.821701 3 9 0 2.367734 9.376053 -0.054752 4 8 0 1.084462 8.418386 4.470001 5 7 0 1.125853 11.197501 5.089250 6 7 0 2.143294 10.918476 5.935541 7 7 0 2.702150 12.623054 4.566783 8 7 0 -0.492354 7.381526 6.489987 9 7 0 3.769331 4.254732 11.990102 10 6 0 3.060318 11.796588 5.583578 11 6 0 1.480240 12.213055 4.284119 12 6 0 -0.101811 10.427947 5.115925 13 6 0 -0.055080 9.191352 4.179724 14 6 0 -1.351202 8.339276 4.373894 15 6 0 -1.368991 7.117952 3.443979 16 6 0 -1.478362 7.879574 5.803358 17 6 0 -2.193867 7.228634 8.034153 18 6 0 -0.874547 7.012720 7.765490 19 6 0 2.985406 4.722527 11.278617 20 6 0 0.121011 6.429810 8.682265 21 6 0 -0.114489 6.371318 10.060176 22 6 0 0.818199 5.810015 10.914150 23 6 0 2.013894 5.301861 10.397248 24 6 0 2.264434 5.361912 9.023774 25 6 0 1.322493 5.922392 8.177982 26 6 0 0.069845 9.649357 2.730013 27 6 0 1.179010 9.294904 1.966259 28 6 0 1.283476 9.734324 0.658421 29 6 0 0.320692 10.524816 0.057917 30 6 0 -0.791105 10.885674 0.808393 31 6 0 -0.892895 10.445738 2.114712 32 1 0 4.018870 11.847961 6.080801 33 1 0 0.825187 12.618355 3.526593 34 1 0 0.912720 7.973408 5.322988 35 1 0 -2.207697 8.974806 4.140703 36 1 0 -2.744137 7.002826 8.934757 37 1 0 -1.027593 6.782059 10.475285 38 1 0 0.628847 5.770779 11.980396 39 1 0 3.191721 4.967751 8.624621 40 1 0 1.511270 5.963586 7.112537 41 1 0 1.954017 8.677451 2.398983 42 1 0 0.441063 10.847329 -0.969029 43 1 0 -1.579567 11.502638 0.394544 44 1 0 -0.929736 11.081049 4.841415 45 1 0 -0.239985 10.104677 6.146912 46 1 0 -0.486871 6.499193 3.616876 47 1 0 -2.259981 6.514129 3.627452 48 1 0 -1.377292 7.427908 2.397731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917699 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647832 4.234229 4.799719 0.000000 5 N 5.482037 3.871529 5.596490 2.847571 0.000000 6 N 5.977111 5.175305 6.189754 3.085350 1.352498 7 N 7.665671 5.320556 5.658042 4.506164 2.188581 8 N 2.551364 5.245464 7.415649 2.764375 4.375194 9 N 9.342028 12.661501 13.163241 9.005358 10.139614 10 C 7.254580 5.837922 6.174904 4.068945 2.084567 11 C 6.630378 4.014818 5.259470 3.819778 1.343568 12 C 4.117910 2.996499 5.825893 2.421321 1.449167 13 C 4.045204 2.869714 4.882103 1.407229 2.499294 14 C 2.847110 2.994432 5.875227 2.438842 3.849283 15 C 3.697763 3.804139 5.594931 2.960284 5.057063 16 C 1.734573 4.218165 7.165846 2.938746 4.277911 17 C 1.718390 6.332769 9.531527 4.986595 5.953562 18 C 2.540040 6.338233 8.789420 4.083364 5.355021 19 C 8.187417 11.551473 12.267113 7.976855 9.148305 20 C 3.984813 7.620138 9.490183 4.756663 6.053953 21 C 4.699688 8.700244 10.839816 6.072728 7.038507 22 C 6.072294 9.922793 11.637633 6.957122 7.940347 23 C 6.758201 10.190954 11.223571 6.760831 7.982608 24 C 6.291557 9.292037 9.926915 5.609921 7.129582 25 C 4.977352 7.977249 8.988783 4.476134 6.116020 26 C 5.273581 2.370001 3.620760 2.360571 3.012956 27 C 6.427570 3.618460 2.346089 2.654420 3.657290 28 C 7.590280 4.070328 1.346324 4.037257 4.668831 29 C 7.835910 3.614004 2.350049 4.948422 5.139563 30 C 6.923967 2.343795 3.605862 4.797148 4.700820 31 C 5.610608 1.356957 4.059864 3.683406 3.672651 32 H 8.042854 6.912129 6.817741 4.792433 3.126630 33 H 6.810526 3.413907 5.071292 4.312422 2.133337 34 H 4.118837 4.772487 5.744960 0.977286 3.239573 35 H 2.847530 2.278029 6.220724 3.355049 4.117363 36 H 2.453644 7.245986 10.610123 6.049465 6.881864 37 H 4.423396 8.706375 11.363923 6.572806 7.289913 38 H 6.768922 10.780681 12.683316 7.976431 8.785455 39 H 7.115222 9.734282 9.769523 5.797266 7.454960 40 H 4.919302 7.364936 7.984266 3.631970 5.624598 41 H 6.569808 4.507250 2.584573 2.261052 3.778100 42 H 8.867513 4.502982 2.590871 5.991391 6.106906 43 H 7.360190 2.554597 4.506153 5.763593 5.427032 44 H 4.183852 2.295727 6.144329 3.359273 2.073748 45 H 3.538297 3.824600 6.766959 2.722089 2.044120 46 H 4.193666 4.642439 5.468632 2.623016 5.181009 47 H 3.433571 4.388222 6.570006 3.939718 5.961098 48 H 4.592864 3.472083 4.882126 3.366835 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445679 6.432510 0.000000 9 N 9.149163 11.237142 7.628241 0.000000 10 C 1.317533 1.358382 5.738975 9.920980 0.000000 11 C 2.200630 1.319494 5.665743 11.311809 2.087747 12 C 2.439854 3.603089 3.364706 10.017417 3.477203 13 C 3.301318 4.419130 2.967152 9.999917 4.296949 14 C 4.615465 5.900646 2.476440 10.045396 5.733921 15 C 5.743519 6.938374 3.180586 10.374806 6.788689 16 C 4.729566 6.442546 1.300663 8.885582 5.999244 17 C 6.068779 8.068049 2.302818 7.749410 7.380921 18 C 5.264124 7.382434 1.381664 6.857073 6.567290 19 C 8.224804 10.370500 6.488148 1.157403 9.081928 20 C 5.637574 7.871197 2.467400 5.383585 6.858841 21 C 6.541165 8.786069 3.729551 4.825828 7.717051 22 C 7.255260 9.500307 4.874465 3.505105 8.323530 23 C 7.174255 9.384449 5.086549 2.591374 8.151559 24 C 6.358243 8.531151 4.254268 3.505662 7.339852 25 C 5.537428 7.735831 2.876121 4.827045 6.652605 26 C 4.023092 4.375572 4.426797 11.337435 4.657936 27 C 4.395569 4.489907 5.188312 11.514796 4.783591 28 C 5.476267 5.062874 6.534248 12.830137 5.627369 29 C 6.166305 5.513966 7.205057 13.913451 6.297293 30 C 5.907574 5.417271 6.681977 13.776705 6.202066 31 C 4.903128 4.865974 5.356571 12.553415 5.430076 32 H 2.098292 2.150993 6.361416 9.624929 1.081060 33 H 3.229555 2.145928 6.159708 12.257617 3.146792 34 H 3.250070 5.039158 1.920012 8.151023 4.392811 35 H 5.092193 6.131710 3.316637 10.936957 6.147872 36 H 6.943673 8.962600 3.345271 7.701455 8.240283 37 H 6.911855 9.107063 4.065519 5.629612 8.110815 38 H 8.082859 10.306014 5.830625 3.487281 9.118208 39 H 6.613733 8.678098 4.894423 3.488337 7.476511 40 H 5.131833 7.228248 2.532317 5.640006 6.225848 41 H 4.191093 4.563644 4.939683 10.716594 4.592882 42 H 7.111662 6.237862 8.277680 14.915723 7.120270 43 H 6.701014 6.082435 7.437743 14.683318 6.967139 44 H 3.266046 3.955225 4.073765 10.944568 4.121084 45 H 2.527245 4.182725 2.756255 9.189088 3.751254 46 H 5.641280 6.969494 3.005547 9.657318 6.671796 47 H 6.641865 7.926162 3.474333 10.554212 7.748315 48 H 6.090541 6.952422 4.187103 11.338887 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526142 0.000000 13 C 3.390987 1.551716 0.000000 14 C 4.799092 2.544432 1.563223 0.000000 15 C 5.897798 3.918828 2.562552 1.535152 0.000000 16 C 5.462643 2.976854 2.526397 1.506938 2.481673 17 C 7.239218 4.809195 4.825277 3.916773 4.665016 18 C 6.686437 4.391024 4.275006 3.672856 4.350977 19 C 10.358404 8.947709 8.922400 8.919767 9.277951 20 C 7.391692 5.362232 5.284884 4.937159 5.489380 21 C 8.368505 6.395468 6.521950 6.142973 6.775345 22 C 9.240916 7.469346 7.586076 7.340191 7.892905 23 C 9.242280 7.658025 7.620131 7.538605 7.942924 24 C 8.367643 6.821664 6.596179 6.599917 6.886186 25 C 7.399966 5.630707 5.345080 5.240331 5.575324 26 C 3.313157 2.515600 1.525464 2.537328 2.998001 27 C 3.738826 3.583948 2.536361 3.621036 3.662661 28 C 4.396420 4.719055 3.806065 4.763657 4.651916 29 C 4.696327 5.076548 4.348405 5.118542 5.091873 30 C 4.359085 4.386283 3.844260 4.417086 4.634220 31 C 3.668992 3.103773 2.557282 3.122680 3.614938 32 H 3.131453 4.464016 5.221947 6.637927 7.639035 33 H 1.080374 2.860628 3.598028 4.874947 5.922473 34 H 4.401810 2.664002 1.930564 2.481932 3.077123 35 H 4.909960 2.738145 2.163834 1.091724 2.153314 36 H 8.162125 5.770340 5.884812 4.952559 5.661531 37 H 8.609035 6.547695 6.810621 6.305285 7.047599 38 H 10.072759 8.327307 8.545090 8.269017 8.869986 39 H 8.617630 7.278189 6.938128 7.076299 7.229281 40 H 6.859794 5.149661 4.633931 4.619287 4.804871 41 H 4.034686 3.830462 2.733424 3.865114 3.816600 42 H 5.526360 6.123500 5.431213 6.168417 6.054683 43 H 4.999591 5.062624 4.689743 5.088638 5.344985 44 H 2.720294 1.089660 2.184906 2.813099 4.225152 45 H 3.297640 1.089280 2.176737 2.737707 4.183424 46 H 6.079716 4.222620 2.784055 2.169343 1.091279 47 H 6.848227 4.710755 3.511996 2.171225 1.091846 48 H 5.884010 4.244486 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737612 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399114 22 C 5.973061 4.402204 3.771730 2.451989 2.418993 23 C 6.320149 5.196338 4.265710 1.433971 2.792211 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869694 6.254455 5.761923 10.288479 6.767379 27 C 4.877306 7.243280 6.561748 10.530418 7.377863 28 C 6.126845 8.530641 7.910412 11.866054 8.755183 29 C 6.576017 8.989337 8.553952 12.910127 9.549259 30 C 5.870148 8.219081 7.962910 12.722893 9.093105 31 C 4.531454 6.861638 6.611901 11.479264 7.764563 32 H 6.785620 7.984477 7.082603 8.880155 7.163609 33 H 5.739865 7.647345 7.230525 11.274064 8.085476 34 H 2.440663 4.189987 3.175383 7.094629 3.780773 35 H 2.120350 4.267114 4.331992 9.797960 5.703129 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022159 2.686847 4.590155 2.148076 41 H 4.899756 7.145570 6.290588 9.775127 6.920365 42 H 7.639174 10.054606 9.629479 13.928091 10.619058 43 H 6.510922 8.775426 8.659518 13.611463 9.864678 44 H 3.387590 5.160689 5.010445 9.858839 6.122926 45 H 2.569571 3.956129 3.547205 8.105867 4.479172 46 H 2.769334 4.791478 4.198214 8.597414 5.102206 47 H 2.685132 4.464740 4.392195 9.447976 5.588145 48 H 3.436933 5.698751 5.407215 10.257795 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031862 9.070870 9.025883 7.925266 6.718614 27 C 8.702412 9.609338 9.366056 8.151999 7.069648 28 C 10.082515 10.990754 10.724971 9.489963 8.430668 29 C 10.839101 11.846293 11.706749 10.527123 9.387299 30 C 10.316623 11.422719 11.445223 10.360538 9.133034 31 C 8.963102 10.091971 10.173952 9.140522 7.882376 32 H 7.931815 8.370326 8.093397 7.335391 6.839663 33 H 9.088243 10.046370 10.106929 9.216637 8.168149 34 H 5.105173 5.995856 5.839337 4.726823 3.539148 35 H 6.797046 8.065453 8.393850 7.543033 6.170827 36 H 2.929235 4.246296 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263828 9.056509 8.681616 7.414649 6.433196 42 H 11.915816 12.912269 12.744343 11.544288 10.425917 43 H 11.040894 12.199072 12.305149 11.267141 10.007148 44 H 7.076839 8.229045 8.539980 7.771961 6.543467 45 H 5.409930 6.503109 6.797968 6.086236 4.904905 46 H 6.455318 7.445024 7.325359 6.172328 4.940667 47 H 6.782585 7.941469 8.097268 7.135701 5.821649 48 H 7.837354 8.942435 8.944970 7.838045 6.554901 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626406 5.613587 6.430556 7.190436 7.201399 33 H 3.165444 3.688518 4.093175 4.082786 3.605995 34 H 3.200433 3.617304 4.999648 5.880575 5.636123 35 H 2.762655 4.037382 4.989133 5.046229 4.094196 36 H 7.309000 8.318934 9.601068 10.029750 9.215674 37 H 8.331568 9.142593 10.508461 11.151129 10.504494 38 H 10.046166 10.630384 12.013549 12.839055 12.368997 39 H 8.149230 8.192010 9.477444 10.607176 10.581972 40 H 5.905010 6.139402 7.478367 8.484690 8.322867 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129172 5.423420 46 H 3.319637 3.649067 4.727860 5.433598 5.217408 47 H 4.007885 4.724291 5.633905 5.957102 5.405099 48 H 2.671975 3.194764 3.927396 4.236592 3.850422 31 32 33 34 35 31 C 0.000000 32 H 6.466956 0.000000 33 H 3.108936 4.161381 0.000000 34 H 4.434602 5.023406 4.980987 0.000000 35 H 2.827894 7.126650 4.780269 3.483906 0.000000 36 H 7.860901 8.795378 8.574526 5.230632 5.211471 37 H 9.129067 8.392952 9.261721 5.632965 6.806447 38 H 11.022825 9.123027 10.880930 7.018065 8.931549 39 H 9.437761 7.381902 9.493266 5.012843 8.081814 40 H 7.130775 6.479075 7.590498 2.756834 5.632935 41 H 3.363414 5.279350 4.251645 3.182733 4.521269 42 H 3.383811 7.968818 4.847133 6.933352 6.052407 43 H 2.132495 7.987194 4.103340 6.554123 4.562695 44 H 2.799980 5.158773 2.678026 3.644721 2.561336 45 H 4.098933 4.602310 3.784078 2.559275 3.028759 46 H 4.242236 7.414981 6.258897 2.653862 3.060113 47 H 4.428866 8.596083 6.840322 3.882058 2.514177 48 H 3.069533 7.887993 5.750303 3.754844 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950949 2.470222 0.000000 41 H 8.221519 8.815281 10.099916 7.352031 5.456985 42 H 11.091018 12.233385 13.910221 11.583335 9.503052 43 H 9.723157 11.144949 13.113477 11.541408 9.239362 44 H 6.056352 7.087410 9.032896 8.286825 6.107776 45 H 4.864601 5.513160 7.318953 6.656099 4.598691 46 H 5.799031 6.885505 8.468996 6.399599 4.061907 47 H 5.351703 6.963001 8.869587 7.555398 5.164421 48 H 6.691911 8.110875 9.929660 8.105702 5.719915 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478704 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770136 0.000000 46 H 3.490846 6.387321 6.050774 4.763300 4.411525 47 H 4.893555 6.870218 5.983300 4.909176 4.829089 48 H 3.557946 5.131659 4.545007 4.417843 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299124 0.0724518 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518548512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000034 -0.000023 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3515 3437. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000144 0.000000741 0.000000174 2 9 0.000000411 0.000001038 0.000000642 3 9 -0.000000447 0.000000438 -0.000000045 4 8 -0.000000275 -0.000000061 0.000000039 5 7 0.000000698 -0.000000004 0.000000099 6 7 0.000000665 -0.000000360 0.000000362 7 7 0.000000887 -0.000000388 0.000000346 8 7 -0.000000162 -0.000000246 0.000000187 9 7 -0.000000565 -0.000002055 -0.000001216 10 6 0.000000947 -0.000001193 0.000000399 11 6 0.000001137 -0.000000015 0.000000640 12 6 0.000000282 -0.000000263 0.000000460 13 6 0.000000365 0.000000769 0.000000049 14 6 -0.000000291 0.000000205 0.000000270 15 6 -0.000000343 0.000000971 -0.000000025 16 6 -0.000000490 0.000000798 0.000000020 17 6 -0.000000162 0.000000311 0.000000050 18 6 0.000000026 -0.000000014 -0.000000523 19 6 -0.000000242 -0.000001859 -0.000000780 20 6 -0.000000210 -0.000000544 -0.000000145 21 6 -0.000000084 -0.000000688 -0.000000513 22 6 0.000000024 -0.000001175 -0.000000588 23 6 -0.000000568 -0.000001233 -0.000000769 24 6 -0.000000527 -0.000001139 -0.000000760 25 6 -0.000000408 -0.000000786 -0.000000530 26 6 -0.000000157 0.000000510 0.000000306 27 6 -0.000000116 0.000000407 -0.000000075 28 6 -0.000000045 0.000000485 0.000000223 29 6 -0.000000121 0.000001010 0.000000324 30 6 0.000000230 0.000001129 0.000000431 31 6 0.000000137 0.000000949 0.000000726 32 1 0.000001012 -0.000001068 0.000000145 33 1 0.000000897 0.000000153 0.000000638 34 1 -0.000000165 -0.000000126 -0.000000201 35 1 -0.000000102 0.000000985 0.000000281 36 1 -0.000000008 0.000000240 0.000000072 37 1 0.000000037 -0.000000470 -0.000000163 38 1 -0.000000026 -0.000001224 -0.000000522 39 1 -0.000000661 -0.000001375 -0.000000910 40 1 -0.000000590 -0.000000599 -0.000000581 41 1 -0.000000287 0.000000107 -0.000000180 42 1 -0.000000066 0.000001105 0.000000402 43 1 0.000000278 0.000001419 0.000000705 44 1 0.000000663 0.000000508 0.000000543 45 1 0.000000611 0.000000049 0.000000353 46 1 -0.000000857 0.000000542 -0.000000318 47 1 -0.000000834 0.000000989 -0.000000066 48 1 -0.000000642 0.000001027 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 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 0.000000331 RMS 0.000000070 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= 1.91D-11 DEPred=-3.00D-11 R=-6.36D-01 Trust test=-6.36D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00282 0.00313 0.00412 0.00678 Eigenvalues --- 0.00863 0.01018 0.01464 0.01563 0.01647 Eigenvalues --- 0.01821 0.01907 0.02054 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02292 0.02298 0.02305 0.02351 0.02502 Eigenvalues --- 0.02520 0.02537 0.02916 0.03241 0.04388 Eigenvalues --- 0.04727 0.04947 0.05194 0.05484 0.05536 Eigenvalues --- 0.05625 0.06012 0.06742 0.06827 0.07179 Eigenvalues --- 0.07333 0.08433 0.08559 0.09539 0.12760 Eigenvalues --- 0.15418 0.15760 0.15840 0.15981 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16023 0.16096 0.16286 0.17308 0.17577 Eigenvalues --- 0.18835 0.19443 0.21268 0.22027 0.22228 Eigenvalues --- 0.22804 0.23112 0.23304 0.23429 0.23729 Eigenvalues --- 0.24152 0.24573 0.24828 0.24970 0.25000 Eigenvalues --- 0.25222 0.25628 0.25767 0.26028 0.26819 Eigenvalues --- 0.27706 0.29416 0.29637 0.30249 0.31353 Eigenvalues --- 0.32150 0.33062 0.34117 0.34572 0.34657 Eigenvalues --- 0.34710 0.34894 0.34948 0.35165 0.35502 Eigenvalues --- 0.35538 0.35572 0.35596 0.35628 0.35678 Eigenvalues --- 0.35807 0.35971 0.36030 0.36324 0.36364 Eigenvalues --- 0.38731 0.40573 0.40959 0.42533 0.42771 Eigenvalues --- 0.43289 0.43655 0.46059 0.46132 0.46947 Eigenvalues --- 0.47084 0.47279 0.47499 0.47734 0.48021 Eigenvalues --- 0.48338 0.48664 0.50408 0.51652 0.52305 Eigenvalues --- 0.52835 0.53219 0.54016 0.56197 0.60053 Eigenvalues --- 0.65345 0.67002 1.30701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.49574892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36625374D-03 Quartic linear search produced a step of -0.70870. Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 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-0.00000 0.00427 D101 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 -0.00000 0.00000 0.01493 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 -0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 -0.00000 0.00000 -0.00000 3.12679 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 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.069430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926444 6.673655 2 9 0 -1.989261 10.819221 2.821690 3 9 0 2.367746 9.376065 -0.054745 4 8 0 1.084469 8.418406 4.470011 5 7 0 1.125834 11.197519 5.089250 6 7 0 2.143265 10.918511 5.935559 7 7 0 2.702133 12.623068 4.566778 8 7 0 -0.492352 7.381517 6.489985 9 7 0 3.769318 4.254677 11.990084 10 6 0 3.060291 11.796620 5.583592 11 6 0 1.480227 12.213060 4.284106 12 6 0 -0.101825 10.427956 5.115921 13 6 0 -0.055080 9.191359 4.179725 14 6 0 -1.351194 8.339270 4.373893 15 6 0 -1.368960 7.117937 3.443989 16 6 0 -1.478356 7.879581 5.803360 17 6 0 -2.193854 7.228680 8.034169 18 6 0 -0.874540 7.012733 7.765494 19 6 0 2.985396 4.722484 11.278603 20 6 0 0.121013 6.429808 8.682266 21 6 0 -0.114471 6.371341 10.060179 22 6 0 0.818213 5.810025 10.914149 23 6 0 2.013888 5.301832 10.397239 24 6 0 2.264412 5.361858 9.023761 25 6 0 1.322475 5.922352 8.177974 26 6 0 0.069846 9.649359 2.730012 27 6 0 1.179017 9.294912 1.966263 28 6 0 1.283483 9.734329 0.658424 29 6 0 0.320693 10.524810 0.057914 30 6 0 -0.791109 10.885661 0.808385 31 6 0 -0.892899 10.445728 2.114706 32 1 0 4.018836 11.848005 6.080825 33 1 0 0.825183 12.618345 3.526564 34 1 0 0.912723 7.973417 5.322992 35 1 0 -2.207695 8.974787 4.140689 36 1 0 -2.744119 7.002893 8.934781 37 1 0 -1.027559 6.782112 10.475295 38 1 0 0.628874 5.770807 11.980398 39 1 0 3.191683 4.967667 8.624601 40 1 0 1.511239 5.963528 7.112526 41 1 0 1.954028 8.677469 2.398991 42 1 0 0.441065 10.847321 -0.969033 43 1 0 -1.579575 11.502616 0.394531 44 1 0 -0.929755 11.081051 4.841406 45 1 0 -0.240000 10.104689 6.146909 46 1 0 -0.486837 6.499187 3.616901 47 1 0 -2.259947 6.514108 3.627457 48 1 0 -1.377252 7.427884 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917675 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.481995 3.871531 5.596491 2.847567 0.000000 6 N 5.977064 5.175308 6.189771 3.085354 1.352498 7 N 7.665629 5.320561 5.658031 4.506150 2.188581 8 N 2.551364 5.245468 7.415650 2.764380 4.375208 9 N 9.342028 12.661513 13.163241 9.005362 10.139653 10 C 7.254534 5.837927 6.174913 4.068940 2.084567 11 C 6.630340 4.014822 5.259454 3.819763 1.343568 12 C 4.117871 2.996498 5.825894 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407229 2.499293 14 C 2.847112 2.994432 5.875227 2.438842 3.849284 15 C 3.697790 3.804147 5.594931 2.960279 5.057061 16 C 1.734572 4.218159 7.165847 2.938746 4.277905 17 C 1.718390 6.332755 9.531525 4.986589 5.953533 18 C 2.540040 6.338230 8.789420 4.083362 5.355018 19 C 8.187417 11.551485 12.267113 7.976860 9.148341 20 C 3.984813 7.620141 9.490184 4.756665 6.053965 21 C 4.699689 8.700242 10.839809 6.072719 7.038500 22 C 6.072295 9.922795 11.637625 6.957116 7.940351 23 C 6.758201 10.190963 11.223571 6.760835 7.982638 24 C 6.291556 9.292052 9.926923 5.609937 7.129633 25 C 4.977351 7.977262 8.988792 4.476150 6.116066 26 C 5.273569 2.370001 3.620760 2.360572 3.012957 27 C 6.427565 3.618460 2.346089 2.654421 3.657292 28 C 7.590274 4.070327 1.346324 4.037258 4.668833 29 C 7.835902 3.614004 2.350049 4.948423 5.139565 30 C 6.923954 2.343795 3.605862 4.797149 4.700822 31 C 5.610591 1.356957 4.059864 3.683406 3.672653 32 H 8.042807 6.912134 6.817756 4.792431 3.126631 33 H 6.810494 3.413912 5.071258 4.312402 2.133337 34 H 4.118828 4.772486 5.744960 0.977286 3.239580 35 H 2.847527 2.278028 6.220719 3.355049 4.117368 36 H 2.453644 7.245968 10.610122 6.049457 6.881826 37 H 4.423397 8.706365 11.363909 6.572790 7.289883 38 H 6.768923 10.780680 12.683305 7.976419 8.785448 39 H 7.115221 9.734302 9.769538 5.797290 7.455031 40 H 4.919300 7.364952 7.984283 3.632003 5.624663 41 H 6.569806 4.507250 2.584573 2.261055 3.778101 42 H 8.867505 4.502982 2.590871 5.991393 6.106908 43 H 7.360175 2.554597 4.506153 5.763594 5.427035 44 H 4.183810 2.295727 6.144329 3.359272 2.073749 45 H 3.538251 3.824599 6.766959 2.722087 2.044119 46 H 4.193689 4.642449 5.468643 2.623013 5.181007 47 H 3.433615 4.388227 6.570004 3.939716 5.961098 48 H 4.592889 3.472097 4.882120 3.366826 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445694 6.432520 0.000000 9 N 9.149208 11.237185 7.628240 0.000000 10 C 1.317532 1.358382 5.738986 9.921026 0.000000 11 C 2.200630 1.319493 5.665755 11.311847 2.087747 12 C 2.439853 3.603090 3.364721 10.017447 3.477203 13 C 3.301322 4.419124 2.967159 9.999927 4.296948 14 C 4.615466 5.900643 2.476437 10.045392 5.733920 15 C 5.743519 6.938366 3.180567 10.374772 6.788685 16 C 4.729558 6.442538 1.300663 8.885581 5.999234 17 C 6.068741 8.068017 2.302818 7.749411 7.380883 18 C 5.264116 7.382427 1.381664 6.857073 6.567281 19 C 8.224844 10.370538 6.488147 1.157403 9.081969 20 C 5.637585 7.871206 2.467400 5.383584 6.858849 21 C 6.541149 8.786057 3.729550 4.825828 7.717033 22 C 7.255258 9.500307 4.874464 3.505105 8.323526 23 C 7.174289 9.384479 5.086548 2.591375 8.151591 24 C 6.358307 8.531205 4.254267 3.505662 7.339915 25 C 5.537484 7.735876 2.876121 4.827045 6.652657 26 C 4.023101 4.375568 4.426801 11.337443 4.657941 27 C 4.395583 4.489898 5.188315 11.514799 4.783597 28 C 5.476282 5.062867 6.534250 12.830139 5.627377 29 C 6.166318 5.513964 7.205059 13.913456 6.297302 30 C 5.907583 5.417273 6.681979 13.776713 6.202075 31 C 4.903135 4.865976 5.356575 12.553425 5.430082 32 H 2.098292 2.150992 6.361427 9.624980 1.081060 33 H 3.229555 2.145928 6.159718 12.257652 3.146792 34 H 3.250084 5.039156 1.920014 8.151029 4.392817 35 H 5.092198 6.131714 3.316640 10.936961 6.147877 36 H 6.943625 8.962559 3.345271 7.701456 8.240234 37 H 6.911811 9.107027 4.065518 5.629613 8.110769 38 H 8.082841 10.306000 5.830624 3.487281 9.118187 39 H 6.613824 8.678176 4.894423 3.488337 7.476603 40 H 5.131917 7.228315 2.532317 5.640006 6.225927 41 H 4.191109 4.563630 4.939686 10.716596 4.592887 42 H 7.111676 6.237861 8.277681 14.915727 7.120281 43 H 6.701023 6.082441 7.437745 14.683327 6.967148 44 H 3.266044 3.955230 4.073780 10.944600 4.121085 45 H 2.527238 4.182725 2.756274 9.189122 3.751250 46 H 5.641280 6.969484 3.005519 9.657270 6.671791 47 H 6.641866 7.926156 3.474313 10.554174 7.748312 48 H 6.090541 6.952414 4.187085 11.338850 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897792 3.918828 2.562551 1.535152 0.000000 16 C 5.462636 2.976848 2.526395 1.506938 2.481673 17 C 7.239191 4.809170 4.825267 3.916772 4.665026 18 C 6.686434 4.391022 4.275005 3.672854 4.350968 19 C 10.358439 8.947737 8.922410 8.919763 9.277919 20 C 7.391703 5.362244 5.284888 4.937156 5.489361 21 C 8.368498 6.395465 6.521945 6.142970 6.775332 22 C 9.240920 7.469352 7.586075 7.340188 7.892886 23 C 9.242308 7.658049 7.620139 7.538601 7.942895 24 C 8.367690 6.821703 6.596195 6.599913 6.886149 25 C 7.400007 5.630743 5.345096 5.240327 5.575290 26 C 3.313148 2.515600 1.525463 2.537328 2.998003 27 C 3.738811 3.583948 2.536362 3.621036 3.662661 28 C 4.396406 4.719055 3.806065 4.763657 4.651918 29 C 4.696318 5.076548 4.348405 5.118542 5.091878 30 C 4.359082 4.386282 3.844260 4.417086 4.634227 31 C 3.668990 3.103773 2.557281 3.122680 3.614945 32 H 3.131453 4.464015 5.221948 6.637926 7.639032 33 H 1.080374 2.860630 3.598016 4.874943 5.922464 34 H 4.401808 2.664009 1.930565 2.481926 3.077106 35 H 4.909965 2.738150 2.163835 1.091724 2.153313 36 H 8.162090 5.770309 5.884800 4.952559 5.661545 37 H 8.609008 6.547675 6.810609 6.305283 7.047595 38 H 10.072752 8.327305 8.545084 8.269014 8.869971 39 H 8.617696 7.278241 6.938152 7.076295 7.229237 40 H 6.859852 5.149711 4.633958 4.619283 4.804827 41 H 4.034668 3.830463 2.733424 3.865114 3.816597 42 H 5.526352 6.123500 5.431213 6.168417 6.054689 43 H 4.999592 5.062624 4.689743 5.088638 5.344994 44 H 2.720302 1.089660 2.184906 2.813102 4.225157 45 H 3.297643 1.089280 2.176736 2.737708 4.183422 46 H 6.079708 4.222620 2.784057 2.169344 1.091279 47 H 6.848222 4.710756 3.511996 2.171224 1.091846 48 H 5.884002 4.244486 2.834336 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398333 26 C 3.869692 6.254447 5.761922 10.288485 6.767381 27 C 4.877305 7.243276 6.561747 10.530421 7.377864 28 C 6.126844 8.530637 7.910411 11.866057 8.755183 29 C 6.576015 8.989331 8.553950 12.910131 9.549260 30 C 5.870145 8.219072 7.962908 12.722900 9.093106 31 C 4.531451 6.861627 6.611899 11.479273 7.764565 32 H 6.785610 7.984437 7.082592 8.880200 7.163615 33 H 5.739859 7.647325 7.230524 11.274096 8.085487 34 H 2.440660 4.189980 3.175381 7.094635 3.780774 35 H 2.120351 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820231 2.742036 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184489 5.870673 4.631904 2.673274 3.401499 40 H 3.784554 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290588 9.775128 6.920366 42 H 7.639173 10.054601 9.629478 13.928095 10.619059 43 H 6.510918 8.775416 8.659516 13.611472 9.864680 44 H 3.387585 5.160663 5.010445 9.858869 6.122939 45 H 2.569564 3.956099 3.547203 8.105899 4.479187 46 H 2.769332 4.791484 4.198198 8.597369 5.102177 47 H 2.685136 4.464761 4.392189 9.447940 5.588127 48 H 3.436934 5.698761 5.407206 10.257760 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031857 9.070868 9.025888 7.925279 6.718627 27 C 8.702405 9.609333 9.366058 8.152010 7.069660 28 C 10.082508 10.990748 10.724973 9.489973 8.430677 29 C 10.839095 11.846290 11.706753 10.527133 9.387308 30 C 10.316618 11.422717 11.445229 10.360550 9.133045 31 C 8.963098 10.091970 10.173959 9.140535 7.882388 32 H 7.931793 8.370318 8.093432 7.335460 6.839720 33 H 9.088241 10.046377 10.106956 9.216678 8.168184 34 H 5.105166 5.995852 5.839342 4.726837 3.539165 35 H 6.797049 8.065457 8.393853 7.543035 6.170829 36 H 2.929236 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263820 9.056502 8.681617 7.414660 6.433208 42 H 11.915810 12.912266 12.744346 11.544298 10.425926 43 H 11.040890 12.199071 12.305156 11.267153 10.007158 44 H 7.076839 8.229054 8.540005 7.771998 6.543501 45 H 5.409928 6.503117 6.797996 6.086279 4.904946 46 H 6.455295 7.444994 7.325317 6.172278 4.940621 47 H 6.782578 7.941453 8.097235 7.135656 5.821608 48 H 7.837340 8.942415 8.944939 7.838007 6.554867 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626413 5.613597 6.430569 7.190450 7.201410 33 H 3.165424 3.688488 4.093143 4.082761 3.605981 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037379 4.989128 5.046224 4.094191 36 H 7.308990 8.318930 9.601063 10.029743 9.215663 37 H 8.331555 9.142580 10.508447 11.151117 10.504483 38 H 10.046159 10.630375 12.013539 12.839048 12.368992 39 H 8.149250 8.192028 9.477461 10.607193 10.581990 40 H 5.905031 6.139422 7.478385 8.484706 8.322883 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975421 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319646 3.649076 4.727871 5.433612 5.217422 47 H 4.007885 4.724290 5.633905 5.957103 5.405102 48 H 2.671975 3.194758 3.927393 4.236596 3.850432 31 32 33 34 35 31 C 0.000000 32 H 6.466964 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023413 4.980981 0.000000 35 H 2.827891 7.126655 4.780274 3.483905 0.000000 36 H 7.860888 8.795325 8.574499 5.230625 5.211472 37 H 9.129056 8.392899 9.261702 5.632951 6.806451 38 H 11.022820 9.123001 10.880929 7.018057 8.931554 39 H 9.437780 7.382007 9.493322 5.012865 8.081816 40 H 7.130792 6.479161 7.590546 2.756865 5.632935 41 H 3.363414 5.279360 4.251614 3.182732 4.521266 42 H 3.383811 7.968834 4.847109 6.933351 6.052402 43 H 2.132495 7.987205 4.103334 6.554122 4.562691 44 H 2.799979 5.158773 2.678038 3.644727 2.561344 45 H 4.098933 4.602305 3.784084 2.559283 3.028766 46 H 4.242247 7.414976 6.258886 2.653841 3.060114 47 H 4.428869 8.596080 6.840316 3.882043 2.514175 48 H 3.069542 7.887989 5.750292 3.754824 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282683 4.951696 4.298186 0.000000 40 H 4.744361 4.292295 4.950949 2.470223 0.000000 41 H 8.221517 8.815267 10.099905 7.352049 5.457009 42 H 11.091012 12.233373 13.910213 11.583351 9.503067 43 H 9.723144 11.144939 13.113474 11.541425 9.239376 44 H 6.056320 7.087394 9.032897 8.286874 6.107821 45 H 4.864564 5.513138 7.318953 6.656155 4.598746 46 H 5.799042 6.885492 8.468969 6.399541 4.061850 47 H 5.351730 6.963009 8.869577 7.555342 5.164366 48 H 6.691926 8.110871 9.929643 8.105655 5.719872 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974527 4.513832 0.000000 45 H 4.571390 7.186931 6.069474 1.770137 0.000000 46 H 3.490851 6.387335 6.050788 4.763304 4.411520 47 H 4.893552 6.870220 5.983304 4.909180 4.829089 48 H 3.557934 5.131663 4.545020 4.417849 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724515 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521156646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= -0.000019 0.000015 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000030 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1118. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000036 0.000000610 0.000000199 2 9 0.000000339 0.000001096 0.000000668 3 9 -0.000000431 0.000000429 -0.000000026 4 8 -0.000000210 -0.000000021 -0.000000094 5 7 0.000000765 -0.000000238 0.000000343 6 7 0.000000667 -0.000000580 0.000000155 7 7 0.000000988 -0.000000526 0.000000464 8 7 -0.000000115 0.000000039 -0.000000022 9 7 -0.000000473 -0.000002102 -0.000001124 10 6 0.000000939 -0.000000778 0.000000323 11 6 0.000000955 0.000000001 0.000000557 12 6 0.000000450 0.000000188 0.000000427 13 6 0.000000151 0.000000301 0.000000117 14 6 -0.000000191 0.000000580 0.000000144 15 6 -0.000000587 0.000000846 -0.000000067 16 6 -0.000000337 0.000000535 0.000000051 17 6 -0.000000095 0.000000276 0.000000081 18 6 -0.000000139 -0.000000072 -0.000000227 19 6 -0.000000428 -0.000001758 -0.000000950 20 6 -0.000000208 -0.000000520 -0.000000320 21 6 -0.000000095 -0.000000716 -0.000000353 22 6 -0.000000135 -0.000001106 -0.000000549 23 6 -0.000000350 -0.000001340 -0.000000778 24 6 -0.000000477 -0.000001174 -0.000000698 25 6 -0.000000469 -0.000000705 -0.000000555 26 6 0.000000011 0.000000546 0.000000252 27 6 -0.000000195 0.000000394 0.000000049 28 6 -0.000000083 0.000000550 0.000000042 29 6 -0.000000050 0.000000951 0.000000385 30 6 0.000000140 0.000001135 0.000000531 31 6 0.000000180 0.000000937 0.000000496 32 1 0.000000989 -0.000001133 0.000000178 33 1 0.000000906 0.000000179 0.000000661 34 1 -0.000000146 -0.000000121 -0.000000138 35 1 0.000000005 0.000000987 0.000000361 36 1 -0.000000048 0.000000246 0.000000056 37 1 0.000000052 -0.000000515 -0.000000168 38 1 -0.000000049 -0.000001245 -0.000000524 39 1 -0.000000650 -0.000001332 -0.000000926 40 1 -0.000000544 -0.000000605 -0.000000587 41 1 -0.000000282 0.000000082 -0.000000149 42 1 -0.000000050 0.000001104 0.000000392 43 1 0.000000290 0.000001427 0.000000725 44 1 0.000000645 0.000000471 0.000000569 45 1 0.000000530 0.000000048 0.000000363 46 1 -0.000000779 0.000000558 -0.000000283 47 1 -0.000000773 0.000001036 -0.000000059 48 1 -0.000000646 0.000001034 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 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 0.000000137 RMS 0.000000028 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= -8.46D-11 DEPred=-2.07D-11 R= 4.09D+00 Trust test= 4.09D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00249 0.00305 0.00413 0.00702 Eigenvalues --- 0.00864 0.01017 0.01467 0.01554 0.01649 Eigenvalues --- 0.01821 0.01908 0.02043 0.02122 0.02126 Eigenvalues --- 0.02176 0.02189 0.02214 0.02224 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02272 Eigenvalues --- 0.02293 0.02297 0.02303 0.02352 0.02501 Eigenvalues --- 0.02519 0.02537 0.02916 0.03242 0.04388 Eigenvalues --- 0.04729 0.04952 0.05196 0.05489 0.05537 Eigenvalues --- 0.05623 0.06008 0.06743 0.06871 0.07213 Eigenvalues --- 0.07397 0.08445 0.08554 0.09544 0.12758 Eigenvalues --- 0.15437 0.15773 0.15841 0.15979 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16023 0.16094 0.16281 0.17304 0.17637 Eigenvalues --- 0.18824 0.19442 0.21260 0.22029 0.22250 Eigenvalues --- 0.22741 0.23085 0.23334 0.23439 0.23727 Eigenvalues --- 0.24154 0.24564 0.24830 0.24972 0.25000 Eigenvalues --- 0.25227 0.25654 0.25770 0.26028 0.26947 Eigenvalues --- 0.27753 0.29443 0.29653 0.30262 0.31408 Eigenvalues --- 0.32154 0.33068 0.34110 0.34575 0.34659 Eigenvalues --- 0.34712 0.34913 0.34953 0.35166 0.35504 Eigenvalues --- 0.35540 0.35572 0.35597 0.35632 0.35676 Eigenvalues --- 0.35807 0.35974 0.36034 0.36322 0.36365 Eigenvalues --- 0.38778 0.40599 0.40948 0.42533 0.42775 Eigenvalues --- 0.43318 0.43686 0.46086 0.46159 0.46927 Eigenvalues --- 0.47083 0.47281 0.47507 0.47731 0.48007 Eigenvalues --- 0.48353 0.48665 0.50430 0.51578 0.52298 Eigenvalues --- 0.52830 0.53201 0.54015 0.56211 0.60067 Eigenvalues --- 0.65337 0.67020 1.30747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.62171632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32791233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14201 A41 2.15748 -0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 0.00000 0.00000 3.14187 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 -3.11454 D5 1.27100 0.00000 0.00000 -0.00001 -0.00001 1.27099 D6 -0.83644 -0.00000 0.00000 -0.00001 -0.00001 -0.83646 D7 -2.93526 -0.00000 0.00000 -0.00001 -0.00001 -2.93528 D8 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 0.00000 0.00000 0.00000 0.00000 3.11824 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00060 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 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.077975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926403 6.673641 2 9 0 -1.989253 10.819236 2.821700 3 9 0 2.367735 9.376054 -0.054751 4 8 0 1.084463 8.418389 4.470003 5 7 0 1.125850 11.197504 5.089250 6 7 0 2.143289 10.918482 5.935545 7 7 0 2.702149 12.623055 4.566780 8 7 0 -0.492354 7.381525 6.489987 9 7 0 3.769329 4.254723 11.990099 10 6 0 3.060314 11.796593 5.583580 11 6 0 1.480239 12.213054 4.284115 12 6 0 -0.101813 10.427948 5.115924 13 6 0 -0.055080 9.191353 4.179725 14 6 0 -1.351201 8.339275 4.373894 15 6 0 -1.368986 7.117949 3.443981 16 6 0 -1.478361 7.879576 5.803358 17 6 0 -2.193865 7.228642 8.034156 18 6 0 -0.874546 7.012722 7.765490 19 6 0 2.985404 4.722520 11.278615 20 6 0 0.121011 6.429809 8.682265 21 6 0 -0.114488 6.371318 10.060176 22 6 0 0.818199 5.810013 10.914149 23 6 0 2.013893 5.301856 10.397247 24 6 0 2.264432 5.361907 9.023773 25 6 0 1.322492 5.922389 8.177981 26 6 0 0.069845 9.649357 2.730013 27 6 0 1.179011 9.294905 1.966260 28 6 0 1.283477 9.734324 0.658421 29 6 0 0.320691 10.524815 0.057916 30 6 0 -0.791106 10.885672 0.808392 31 6 0 -0.892895 10.445737 2.114712 32 1 0 4.018865 11.847968 6.080804 33 1 0 0.825189 12.618351 3.526586 34 1 0 0.912720 7.973409 5.322989 35 1 0 -2.207697 8.974802 4.140700 36 1 0 -2.744134 7.002838 8.934762 37 1 0 -1.027591 6.782061 10.475286 38 1 0 0.628849 5.770777 11.980396 39 1 0 3.191718 4.967744 8.624618 40 1 0 1.511267 5.963583 7.112536 41 1 0 1.954018 8.677454 2.398983 42 1 0 0.441063 10.847328 -0.969029 43 1 0 -1.579568 11.502635 0.394542 44 1 0 -0.929739 11.081049 4.841414 45 1 0 -0.239986 10.104679 6.146912 46 1 0 -0.486866 6.499192 3.616881 47 1 0 -2.259976 6.514126 3.627453 48 1 0 -1.377284 7.427904 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917694 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647831 4.234229 4.799720 0.000000 5 N 5.482029 3.871529 5.596490 2.847570 0.000000 6 N 5.977102 5.175305 6.189758 3.085351 1.352498 7 N 7.665664 5.320556 5.658038 4.506161 2.188581 8 N 2.551364 5.245464 7.415649 2.764376 4.375197 9 N 9.342028 12.661502 13.163241 9.005358 10.139620 10 C 7.254572 5.837922 6.174905 4.068944 2.084567 11 C 6.630371 4.014818 5.259466 3.819774 1.343568 12 C 4.117903 2.996498 5.825893 2.421320 1.449167 13 C 4.045201 2.869714 4.882103 1.407229 2.499294 14 C 2.847111 2.994432 5.875227 2.438842 3.849284 15 C 3.697768 3.804141 5.594930 2.960283 5.057062 16 C 1.734572 4.218163 7.165846 2.938746 4.277910 17 C 1.718390 6.332766 9.531526 4.986594 5.953557 18 C 2.540040 6.338232 8.789420 4.083363 5.355021 19 C 8.187417 11.551474 12.267114 7.976856 9.148311 20 C 3.984813 7.620138 9.490184 4.756663 6.053955 21 C 4.699688 8.700244 10.839816 6.072727 7.038509 22 C 6.072294 9.922794 11.637632 6.957122 7.940350 23 C 6.758201 10.190955 11.223572 6.760831 7.982613 24 C 6.291557 9.292038 9.926915 5.609923 7.129588 25 C 4.977352 7.977250 8.988783 4.476135 6.116025 26 C 5.273578 2.370001 3.620760 2.360571 3.012956 27 C 6.427569 3.618460 2.346089 2.654420 3.657290 28 C 7.590278 4.070328 1.346324 4.037257 4.668831 29 C 7.835908 3.614004 2.350049 4.948422 5.139563 30 C 6.923964 2.343795 3.605862 4.797149 4.700819 31 C 5.610604 1.356957 4.059864 3.683406 3.672651 32 H 8.042846 6.912129 6.817744 4.792432 3.126630 33 H 6.810521 3.413907 5.071283 4.312417 2.133337 34 H 4.118835 4.772486 5.744960 0.977286 3.239574 35 H 2.847529 2.278028 6.220723 3.355049 4.117364 36 H 2.453644 7.245982 10.610122 6.049463 6.881857 37 H 4.423396 8.706375 11.363922 6.572806 7.289913 38 H 6.768922 10.780682 12.683316 7.976430 8.785458 39 H 7.115222 9.734283 9.769524 5.797267 7.454968 40 H 4.919302 7.364936 7.984266 3.631972 5.624603 41 H 6.569808 4.507250 2.584573 2.261053 3.778101 42 H 8.867511 4.502982 2.590871 5.991392 6.106906 43 H 7.360187 2.554597 4.506153 5.763593 5.427032 44 H 4.183844 2.295727 6.144329 3.359273 2.073748 45 H 3.538289 3.824600 6.766959 2.722088 2.044120 46 H 4.193670 4.642441 5.468635 2.623016 5.181009 47 H 3.433579 4.388223 6.570005 3.939718 5.961098 48 H 4.592869 3.472086 4.882124 3.366833 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445682 6.432512 0.000000 9 N 9.149171 11.237148 7.628241 0.000000 10 C 1.317533 1.358382 5.738977 9.920987 0.000000 11 C 2.200630 1.319493 5.665745 11.311815 2.087747 12 C 2.439853 3.603089 3.364709 10.017421 3.477203 13 C 3.301319 4.419128 2.967154 9.999919 4.296948 14 C 4.615465 5.900645 2.476439 10.045396 5.733921 15 C 5.743519 6.938371 3.180583 10.374800 6.788688 16 C 4.729565 6.442545 1.300663 8.885582 5.999242 17 C 6.068772 8.068044 2.302818 7.749410 7.380914 18 C 5.264123 7.382433 1.381664 6.857073 6.567288 19 C 8.224810 10.370506 6.488148 1.157403 9.081935 20 C 5.637577 7.871199 2.467400 5.383585 6.858843 21 C 6.541165 8.786071 3.729551 4.825828 7.717052 22 C 7.255262 9.500310 4.874466 3.505105 8.323532 23 C 7.174261 9.384454 5.086549 2.591375 8.151564 24 C 6.358251 8.531157 4.254268 3.505662 7.339859 25 C 5.537435 7.735835 2.876121 4.827045 6.652610 26 C 4.023094 4.375570 4.426798 11.337436 4.657937 27 C 4.395573 4.489904 5.188313 11.514796 4.783592 28 C 5.476271 5.062871 6.534248 12.830137 5.627370 29 C 6.166308 5.513964 7.205057 13.913452 6.297294 30 C 5.907575 5.417270 6.681977 13.776706 6.202067 31 C 4.903129 4.865973 5.356572 12.553416 5.430076 32 H 2.098292 2.150992 6.361418 9.624936 1.081060 33 H 3.229555 2.145928 6.159709 12.257622 3.146792 34 H 3.250074 5.039157 1.920012 8.151024 4.392812 35 H 5.092194 6.131711 3.316637 10.936958 6.147873 36 H 6.943664 8.962594 3.345271 7.701456 8.240274 37 H 6.911853 9.107063 4.065519 5.629612 8.110813 38 H 8.082860 10.306016 5.830626 3.487281 9.118209 39 H 6.613744 8.678105 4.894423 3.488337 7.476520 40 H 5.131841 7.228253 2.532316 5.640006 6.225854 41 H 4.191097 4.563640 4.939684 10.716595 4.592883 42 H 7.111665 6.237861 8.277680 14.915723 7.120272 43 H 6.701015 6.082435 7.437743 14.683319 6.967140 44 H 3.266045 3.955226 4.073767 10.944572 4.121085 45 H 2.527242 4.182725 2.756258 9.189093 3.751253 46 H 5.641281 6.969492 3.005541 9.657309 6.671795 47 H 6.641866 7.926161 3.474330 10.554206 7.748314 48 H 6.090541 6.952419 4.187099 11.338880 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799091 2.544432 1.563223 0.000000 15 C 5.897796 3.918828 2.562552 1.535152 0.000000 16 C 5.462642 2.976853 2.526396 1.506938 2.481673 17 C 7.239213 4.809191 4.825275 3.916773 4.665017 18 C 6.686437 4.391023 4.275006 3.672856 4.350976 19 C 10.358409 8.947713 8.922402 8.919766 9.277946 20 C 7.391695 5.362234 5.284885 4.937158 5.489376 21 C 8.368507 6.395469 6.521950 6.142973 6.775342 22 C 9.240919 7.469348 7.586077 7.340191 7.892901 23 C 9.242284 7.658028 7.620133 7.538604 7.942919 24 C 8.367647 6.821669 6.596180 6.599916 6.886180 25 C 7.399969 5.630711 5.345081 5.240330 5.575318 26 C 3.313154 2.515600 1.525463 2.537327 2.998001 27 C 3.738822 3.583948 2.536361 3.621036 3.662660 28 C 4.396416 4.719055 3.806065 4.763657 4.651916 29 C 4.696324 5.076548 4.348405 5.118542 5.091873 30 C 4.359083 4.386282 3.844260 4.417086 4.634221 31 C 3.668990 3.103773 2.557282 3.122680 3.614940 32 H 3.131453 4.464016 5.221947 6.637927 7.639035 33 H 1.080374 2.860629 3.598024 4.874946 5.922470 34 H 4.401809 2.664003 1.930564 2.481930 3.077120 35 H 4.909961 2.738146 2.163834 1.091724 2.153313 36 H 8.162119 5.770334 5.884810 4.952559 5.661533 37 H 8.609036 6.547696 6.810621 6.305286 7.047597 38 H 10.072762 8.327309 8.545091 8.269017 8.869982 39 H 8.617635 7.278194 6.938130 7.076298 7.229274 40 H 6.859797 5.149665 4.633933 4.619285 4.804864 41 H 4.034682 3.830462 2.733424 3.865114 3.816599 42 H 5.526357 6.123500 5.431213 6.168417 6.054684 43 H 4.999589 5.062624 4.689743 5.088638 5.344987 44 H 2.720296 1.089660 2.184906 2.813100 4.225153 45 H 3.297641 1.089280 2.176736 2.737707 4.183424 46 H 6.079714 4.222621 2.784056 2.169343 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884007 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418993 23 C 6.320149 5.196338 4.265710 1.433971 2.792211 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869693 6.254453 5.761923 10.288479 6.767379 27 C 4.877306 7.243279 6.561747 10.530418 7.377863 28 C 6.126845 8.530640 7.910412 11.866055 8.755183 29 C 6.576016 8.989335 8.553951 12.910127 9.549259 30 C 5.870147 8.219079 7.962909 12.722894 9.093105 31 C 4.531453 6.861635 6.611900 11.479265 7.764563 32 H 6.785618 7.984470 7.082601 8.880162 7.163610 33 H 5.739863 7.647342 7.230525 11.274069 8.085478 34 H 2.440662 4.189985 3.175382 7.094630 3.780773 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742033 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022159 2.686847 4.590155 2.148075 41 H 4.899756 7.145569 6.290588 9.775127 6.920365 42 H 7.639174 10.054605 9.629479 13.928091 10.619058 43 H 6.510921 8.775424 8.659518 13.611464 9.864678 44 H 3.387589 5.160683 5.010444 9.858843 6.122928 45 H 2.569570 3.956124 3.547204 8.105871 4.479174 46 H 2.769333 4.791478 4.198211 8.597406 5.102201 47 H 2.685133 4.464744 4.392194 9.447970 5.588143 48 H 3.436933 5.698752 5.407213 10.257788 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784521 2.405875 1.384468 0.000000 26 C 8.031862 9.070871 9.025883 7.925267 6.718615 27 C 8.702412 9.609338 9.366056 8.151999 7.069649 28 C 10.082515 10.990754 10.724971 9.489964 8.430668 29 C 10.839101 11.846293 11.706749 10.527123 9.387299 30 C 10.316623 11.422719 11.445224 10.360539 9.133035 31 C 8.963102 10.091971 10.173953 9.140523 7.882376 32 H 7.931815 8.370328 8.093403 7.335399 6.839669 33 H 9.088246 10.046373 10.106934 9.216641 8.168152 34 H 5.105173 5.995856 5.839338 4.726824 3.539149 35 H 6.797047 8.065455 8.393851 7.543033 6.170827 36 H 2.929234 4.246296 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263828 9.056509 8.681616 7.414650 6.433197 42 H 11.915816 12.912270 12.744343 11.544289 10.425917 43 H 11.040894 12.199072 12.305150 11.267142 10.007148 44 H 7.076841 8.229048 8.539983 7.771965 6.543470 45 H 5.409932 6.503112 6.797972 6.086240 4.904909 46 H 6.455313 7.445018 7.325351 6.172320 4.940660 47 H 6.782583 7.941466 8.097263 7.135695 5.821644 48 H 7.837351 8.942431 8.944965 7.838039 6.554895 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626407 5.613589 6.430558 7.190438 7.201400 33 H 3.165438 3.688510 4.093166 4.082778 3.605990 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762655 4.037381 4.989132 5.046227 4.094195 36 H 7.308998 8.318933 9.601067 10.029748 9.215671 37 H 8.331567 9.142593 10.508460 11.151128 10.504494 38 H 10.046166 10.630384 12.013549 12.839056 12.368997 39 H 8.149231 8.192011 9.477445 10.607177 10.581973 40 H 5.905010 6.139402 7.478368 8.484690 8.322867 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920308 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129172 5.423420 46 H 3.319639 3.649069 4.727862 5.433601 5.217411 47 H 4.007884 4.724290 5.633905 5.957101 5.405099 48 H 2.671974 3.194762 3.927394 4.236592 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466957 0.000000 33 H 3.108932 4.161381 0.000000 34 H 4.434602 5.023407 4.980985 0.000000 35 H 2.827893 7.126651 4.780270 3.483906 0.000000 36 H 7.860898 8.795368 8.574521 5.230630 5.211471 37 H 9.129067 8.392950 9.261723 5.632964 6.806449 38 H 11.022825 9.123028 10.880934 7.018065 8.931551 39 H 9.437762 7.381913 9.493271 5.012844 8.081814 40 H 7.130775 6.479082 7.590500 2.756835 5.632934 41 H 3.363414 5.279352 4.251637 3.182733 4.521268 42 H 3.383811 7.968821 4.847126 6.933352 6.052406 43 H 2.132495 7.987195 4.103337 6.554123 4.562694 44 H 2.799980 5.158773 2.678030 3.644722 2.561338 45 H 4.098933 4.602308 3.784079 2.559276 3.028761 46 H 4.242239 7.414981 6.258894 2.653859 3.060114 47 H 4.428866 8.596083 6.840320 3.882055 2.514177 48 H 3.069535 7.887991 5.750299 3.754840 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815281 10.099916 7.352032 5.456987 42 H 11.091017 12.233384 13.910221 11.583336 9.503052 43 H 9.723154 11.144949 13.113478 11.541409 9.239362 44 H 6.056346 7.087411 9.032898 8.286829 6.107780 45 H 4.864594 5.513160 7.318956 6.656104 4.598695 46 H 5.799032 6.885501 8.468990 6.399589 4.061899 47 H 5.351708 6.963001 8.869584 7.555390 5.164415 48 H 6.691914 8.110874 9.929656 8.105694 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974528 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770136 0.000000 46 H 3.490847 6.387324 6.050777 4.763301 4.411525 47 H 4.893554 6.870218 5.983300 4.909177 4.829089 48 H 3.557942 5.131659 4.545010 4.417844 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520059226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000021 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2102 284. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000324 0.000000720 0.000000184 2 9 0.000000366 0.000001068 0.000000641 3 9 -0.000000388 0.000000432 -0.000000073 4 8 -0.000000250 -0.000000052 -0.000000003 5 7 0.000000578 -0.000000121 0.000000195 6 7 0.000000858 -0.000000435 0.000000441 7 7 0.000000917 -0.000000494 0.000000407 8 7 -0.000000081 -0.000000157 -0.000000135 9 7 -0.000000497 -0.000002113 -0.000001152 10 6 0.000000891 -0.000000997 0.000000351 11 6 0.000001155 0.000000088 0.000000476 12 6 0.000000228 -0.000000174 0.000000414 13 6 0.000000286 0.000000618 0.000000085 14 6 -0.000000234 0.000000345 0.000000326 15 6 -0.000000473 0.000000918 -0.000000045 16 6 -0.000000677 0.000000789 -0.000000156 17 6 -0.000000154 0.000000348 0.000000019 18 6 -0.000000202 -0.000000139 0.000000032 19 6 -0.000000405 -0.000001752 -0.000000939 20 6 -0.000000191 -0.000000514 -0.000000275 21 6 -0.000000062 -0.000000674 -0.000000376 22 6 0.000000002 -0.000001140 -0.000000582 23 6 -0.000000496 -0.000001282 -0.000000720 24 6 -0.000000535 -0.000001178 -0.000000739 25 6 -0.000000355 -0.000000823 -0.000000536 26 6 -0.000000071 0.000000540 0.000000243 27 6 -0.000000199 0.000000424 0.000000027 28 6 -0.000000081 0.000000495 0.000000220 29 6 -0.000000089 0.000001007 0.000000297 30 6 0.000000150 0.000001137 0.000000498 31 6 0.000000241 0.000000873 0.000000650 32 1 0.000000978 -0.000001089 0.000000165 33 1 0.000000914 0.000000145 0.000000645 34 1 -0.000000128 -0.000000110 -0.000000216 35 1 -0.000000042 0.000000944 0.000000324 36 1 -0.000000003 0.000000252 0.000000074 37 1 0.000000054 -0.000000451 -0.000000160 38 1 -0.000000031 -0.000001198 -0.000000542 39 1 -0.000000673 -0.000001394 -0.000000933 40 1 -0.000000570 -0.000000630 -0.000000610 41 1 -0.000000290 0.000000119 -0.000000173 42 1 -0.000000060 0.000001107 0.000000388 43 1 0.000000264 0.000001418 0.000000706 44 1 0.000000683 0.000000485 0.000000577 45 1 0.000000586 0.000000072 0.000000336 46 1 -0.000000819 0.000000551 -0.000000301 47 1 -0.000000780 0.000001014 -0.000000077 48 1 -0.000000638 0.000001008 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 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 0.000000421 RMS 0.000000090 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= 7.78D-11 DEPred=-1.08D-11 R=-7.21D+00 Trust test=-7.21D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00298 0.00373 0.00411 0.00683 Eigenvalues --- 0.00866 0.01023 0.01439 0.01578 0.01645 Eigenvalues --- 0.01822 0.01910 0.02057 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02292 0.02297 0.02308 0.02352 0.02507 Eigenvalues --- 0.02524 0.02536 0.02915 0.03241 0.04387 Eigenvalues --- 0.04721 0.04947 0.05190 0.05483 0.05532 Eigenvalues --- 0.05624 0.06018 0.06732 0.06768 0.07105 Eigenvalues --- 0.07340 0.08418 0.08557 0.09546 0.12759 Eigenvalues --- 0.15353 0.15724 0.15837 0.15979 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16023 0.16094 0.16273 0.17298 0.17554 Eigenvalues --- 0.18815 0.19425 0.21273 0.22027 0.22191 Eigenvalues --- 0.22876 0.23163 0.23280 0.23409 0.23720 Eigenvalues --- 0.24148 0.24593 0.24844 0.24969 0.25001 Eigenvalues --- 0.25234 0.25616 0.25760 0.26008 0.26811 Eigenvalues --- 0.27722 0.29417 0.29618 0.30227 0.31406 Eigenvalues --- 0.32135 0.33069 0.34114 0.34568 0.34651 Eigenvalues --- 0.34709 0.34889 0.34948 0.35173 0.35504 Eigenvalues --- 0.35538 0.35572 0.35596 0.35632 0.35673 Eigenvalues --- 0.35807 0.35971 0.36031 0.36324 0.36362 Eigenvalues --- 0.38683 0.40577 0.40963 0.42545 0.42764 Eigenvalues --- 0.43271 0.43602 0.46057 0.46132 0.46930 Eigenvalues --- 0.47082 0.47278 0.47511 0.47717 0.47949 Eigenvalues --- 0.48331 0.48660 0.50286 0.51553 0.52302 Eigenvalues --- 0.52800 0.53212 0.54019 0.56176 0.60026 Eigenvalues --- 0.65138 0.67000 1.30698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.79738898D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33290601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 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0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.731595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926468 6.673664 2 9 0 -1.989269 10.819206 2.821679 3 9 0 2.367759 9.376073 -0.054735 4 8 0 1.084471 8.418418 4.470019 5 7 0 1.125822 11.197528 5.089250 6 7 0 2.143242 10.918536 5.935577 7 7 0 2.702123 12.623077 4.566783 8 7 0 -0.492352 7.381513 6.489983 9 7 0 3.769314 4.254644 11.990067 10 6 0 3.060269 11.796645 5.583613 11 6 0 1.480223 12.213061 4.284099 12 6 0 -0.101836 10.427963 5.115917 13 6 0 -0.055080 9.191363 4.179726 14 6 0 -1.351191 8.339267 4.373892 15 6 0 -1.368947 7.117931 3.443993 16 6 0 -1.478355 7.879584 5.803361 17 6 0 -2.193846 7.228704 8.034179 18 6 0 -0.874537 7.012740 7.765496 19 6 0 2.985393 4.722458 11.278589 20 6 0 0.121016 6.429808 8.682264 21 6 0 -0.114453 6.371366 10.060182 22 6 0 0.818230 5.810041 10.914148 23 6 0 2.013887 5.301815 10.397230 24 6 0 2.264395 5.361817 9.023748 25 6 0 1.322461 5.922319 8.177964 26 6 0 0.069847 9.649358 2.730012 27 6 0 1.179023 9.294918 1.966269 28 6 0 1.283491 9.734331 0.658428 29 6 0 0.320697 10.524803 0.057913 30 6 0 -0.791111 10.885648 0.808379 31 6 0 -0.892901 10.445719 2.114700 32 1 0 4.018807 11.848040 6.080860 33 1 0 0.825188 12.618333 3.526542 34 1 0 0.912723 7.973426 5.322998 35 1 0 -2.207695 8.974778 4.140683 36 1 0 -2.744108 7.002927 8.934795 37 1 0 -1.027527 6.782163 10.475302 38 1 0 0.628904 5.770843 11.980400 39 1 0 3.191653 4.967600 8.624582 40 1 0 1.511211 5.963476 7.112513 41 1 0 1.954037 8.677481 2.399002 42 1 0 0.441071 10.847312 -0.969034 43 1 0 -1.579580 11.502596 0.394520 44 1 0 -0.929766 11.081055 4.841396 45 1 0 -0.240014 10.104699 6.146906 46 1 0 -0.486821 6.499187 3.616909 47 1 0 -2.259931 6.514097 3.627460 48 1 0 -1.377238 7.427875 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917665 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647819 4.234228 4.799722 0.000000 5 N 5.481974 3.871537 5.596488 2.847562 0.000000 6 N 5.977037 5.175314 6.189784 3.085360 1.352498 7 N 7.665608 5.320573 5.658026 4.506142 2.188581 8 N 2.551363 5.245469 7.415648 2.764380 4.375215 9 N 9.342027 12.661520 13.163231 9.005361 10.139673 10 C 7.254508 5.837937 6.174926 4.068942 2.084567 11 C 6.630323 4.014833 5.259439 3.819752 1.343569 12 C 4.117853 2.996499 5.825892 2.421318 1.449167 13 C 4.045181 2.869713 4.882103 1.407228 2.499292 14 C 2.847113 2.994429 5.875228 2.438843 3.849284 15 C 3.697804 3.804144 5.594933 2.960280 5.057060 16 C 1.734571 4.218155 7.165847 2.938745 4.277902 17 C 1.718390 6.332748 9.531524 4.986583 5.953517 18 C 2.540040 6.338228 8.789416 4.083358 5.355014 19 C 8.187416 11.551490 12.267104 7.976858 9.148358 20 C 3.984812 7.620143 9.490179 4.756661 6.053969 21 C 4.699690 8.700238 10.839796 6.072706 7.038486 22 C 6.072296 9.922793 11.637612 6.957105 7.940344 23 C 6.758200 10.190968 11.223563 6.760832 7.982653 24 C 6.291554 9.292062 9.926922 5.609944 7.129667 25 C 4.977349 7.977271 8.988793 4.476160 6.116098 26 C 5.273563 2.370001 3.620760 2.360572 3.012958 27 C 6.427563 3.618460 2.346089 2.654422 3.657289 28 C 7.590273 4.070328 1.346323 4.037259 4.668832 29 C 7.835899 3.614004 2.350049 4.948423 5.139566 30 C 6.923949 2.343796 3.605861 4.797149 4.700825 31 C 5.610585 1.356957 4.059864 3.683406 3.672657 32 H 8.042778 6.912144 6.817778 4.792436 3.126631 33 H 6.810482 3.413922 5.071224 4.312385 2.133336 34 H 4.118822 4.772486 5.744959 0.977286 3.239581 35 H 2.847527 2.278024 6.220719 3.355049 4.117369 36 H 2.453645 7.245961 10.610120 6.049451 6.881806 37 H 4.423399 8.706355 11.363891 6.572769 7.289851 38 H 6.768925 10.780675 12.683287 7.976404 8.785430 39 H 7.115218 9.734317 9.769543 5.797306 7.455081 40 H 4.919296 7.364966 7.984293 3.632027 5.624715 41 H 6.569805 4.507250 2.584573 2.261055 3.778096 42 H 8.867504 4.502982 2.590871 5.991393 6.106910 43 H 7.360169 2.554598 4.506152 5.763594 5.427039 44 H 4.183793 2.295729 6.144325 3.359272 2.073750 45 H 3.538228 3.824598 6.766958 2.722086 2.044118 46 H 4.193704 4.642446 5.468645 2.623014 5.181005 47 H 3.433637 4.388223 6.570006 3.939717 5.961097 48 H 4.592901 3.472093 4.882122 3.366826 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445701 6.432524 0.000000 9 N 9.149230 11.237202 7.628240 0.000000 10 C 1.317532 1.358382 5.738990 9.921047 0.000000 11 C 2.200630 1.319493 5.665760 11.311865 2.087747 12 C 2.439852 3.603090 3.364731 10.017465 3.477202 13 C 3.301327 4.419123 2.967161 9.999930 4.296952 14 C 4.615469 5.900643 2.476436 10.045389 5.733923 15 C 5.743523 6.938365 3.180558 10.374754 6.788689 16 C 4.729553 6.442534 1.300664 8.885581 5.999230 17 C 6.068716 8.067998 2.302818 7.749410 7.380858 18 C 5.264108 7.382421 1.381663 6.857072 6.567271 19 C 8.224864 10.370553 6.488146 1.157403 9.081986 20 C 5.637586 7.871206 2.467400 5.383584 6.858847 21 C 6.541124 8.786035 3.729548 4.825828 7.717005 22 C 7.255243 9.500292 4.874463 3.505105 8.323506 23 C 7.174304 9.384490 5.086547 2.591375 8.151603 24 C 6.358349 8.531239 4.254268 3.505662 7.339956 25 C 5.537523 7.735907 2.876122 4.827044 6.652694 26 C 4.023111 4.375570 4.426801 11.337443 4.657951 27 C 4.395595 4.489895 5.188314 11.514795 4.783608 28 C 5.476295 5.062866 6.534248 12.830134 5.627391 29 C 6.166330 5.513969 7.205057 13.913453 6.297317 30 C 5.907594 5.417282 6.681979 13.776714 6.202089 31 C 4.903144 4.865984 5.356575 12.553427 5.430093 32 H 2.098292 2.150993 6.361431 9.625001 1.081060 33 H 3.229555 2.145928 6.159722 12.257668 3.146792 34 H 3.250093 5.039154 1.920013 8.151028 4.392821 35 H 5.092199 6.131717 3.316641 10.936962 6.147880 36 H 6.943594 8.962535 3.345271 7.701455 8.240202 37 H 6.911763 9.106984 4.065514 5.629613 8.110717 38 H 8.082812 10.305972 5.830622 3.487281 9.118152 39 H 6.613891 8.678232 4.894424 3.488336 7.476671 40 H 5.131983 7.228367 2.532319 5.640006 6.225991 41 H 4.191120 4.563621 4.939684 10.716588 4.592895 42 H 7.111689 6.237866 8.277679 14.915723 7.120297 43 H 6.701033 6.082453 7.437745 14.683330 6.967163 44 H 3.266041 3.955232 4.073791 10.944621 4.121084 45 H 2.527231 4.182724 2.756287 9.189145 3.751246 46 H 5.641285 6.969480 3.005508 9.657248 6.671794 47 H 6.641868 7.926156 3.474303 10.554152 7.748314 48 H 6.090548 6.952413 4.187077 11.338832 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390975 1.551715 0.000000 14 C 4.799089 2.544434 1.563225 0.000000 15 C 5.897788 3.918829 2.562551 1.535152 0.000000 16 C 5.462634 2.976847 2.526394 1.506937 2.481674 17 C 7.239178 4.809159 4.825261 3.916773 4.665033 18 C 6.686431 4.391023 4.275003 3.672853 4.350965 19 C 10.358454 8.947754 8.922413 8.919760 9.277902 20 C 7.391707 5.362251 5.284888 4.937154 5.489352 21 C 8.368484 6.395458 6.521937 6.142967 6.775328 22 C 9.240912 7.469351 7.586069 7.340185 7.892879 23 C 9.242321 7.658064 7.620141 7.538598 7.942880 24 C 8.367721 6.821732 6.596206 6.599911 6.886129 25 C 7.400035 5.630771 5.345107 5.240326 5.575271 26 C 3.313143 2.515600 1.525463 2.537328 2.998003 27 C 3.738799 3.583947 2.536361 3.621036 3.662662 28 C 4.396396 4.719054 3.806065 4.763657 4.651919 29 C 4.696314 5.076547 4.348405 5.118541 5.091878 30 C 4.359084 4.386282 3.844259 4.417085 4.634226 31 C 3.668993 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221954 6.637929 7.639038 33 H 1.080374 2.860631 3.598006 4.874940 5.922455 34 H 4.401804 2.664013 1.930566 2.481925 3.077101 35 H 4.909968 2.738151 2.163835 1.091724 2.153313 36 H 8.162074 5.770294 5.884794 4.952560 5.661555 37 H 8.608976 6.547654 6.810593 6.305278 7.047597 38 H 10.072734 8.327296 8.545074 8.269010 8.869966 39 H 8.617743 7.278280 6.938169 7.076294 7.229212 40 H 6.859898 5.149753 4.633978 4.619282 4.804801 41 H 4.034652 3.830461 2.733424 3.865115 3.816599 42 H 5.526347 6.123499 5.431213 6.168416 6.054689 43 H 4.999598 5.062624 4.689743 5.088636 5.344992 44 H 2.720307 1.089660 2.184907 2.813105 4.225159 45 H 3.297644 1.089280 2.176736 2.737708 4.183422 46 H 6.079701 4.222620 2.784057 2.169344 1.091279 47 H 6.848220 4.710757 3.511996 2.171224 1.091846 48 H 5.883998 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027143 2.500934 3.716512 1.399113 22 C 5.973061 4.402207 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933602 3.763195 2.452127 2.418944 25 C 4.161033 3.753895 2.487156 3.717376 1.398332 26 C 3.869690 6.254442 5.761919 10.288485 6.767380 27 C 4.877305 7.243274 6.561744 10.530417 7.377861 28 C 6.126844 8.530635 7.910409 11.866051 8.755180 29 C 6.576014 8.989328 8.553948 12.910128 9.549257 30 C 5.870143 8.219069 7.962905 12.722901 9.093105 31 C 4.531448 6.861623 6.611897 11.479275 7.764565 32 H 6.785605 7.984408 7.082580 8.880217 7.163611 33 H 5.739857 7.647317 7.230524 11.274111 8.085492 34 H 2.440658 4.189974 3.175376 7.094633 3.780771 35 H 2.120351 4.267116 4.331995 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742040 2.723898 4.581614 2.158307 38 H 6.858800 5.066156 4.644142 2.672956 3.401453 39 H 6.184490 5.870670 4.631903 2.673274 3.401499 40 H 3.784555 4.022153 2.686844 4.590156 2.148075 41 H 4.899757 7.145565 6.290585 9.775121 6.920361 42 H 7.639172 10.054598 9.629475 13.928090 10.619055 43 H 6.510916 8.775412 8.659514 13.611474 9.864680 44 H 3.387586 5.160655 5.010448 9.858888 6.122949 45 H 2.569562 3.956085 3.547205 8.105920 4.479197 46 H 2.769334 4.791492 4.198194 8.597348 5.102166 47 H 2.685137 4.464773 4.392187 9.447919 5.588117 48 H 3.436934 5.698767 5.407203 10.257743 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031848 9.070860 9.025888 7.925286 6.718634 27 C 8.702394 9.609322 9.366054 8.152013 7.069665 28 C 10.082497 10.990737 10.724968 9.489975 8.430681 29 C 10.839086 11.846281 11.706749 10.527136 9.387312 30 C 10.316611 11.422711 11.445229 10.360556 9.133051 31 C 8.963092 10.091965 10.173960 9.140543 7.882395 32 H 7.931759 8.370292 8.093443 7.335505 6.839759 33 H 9.088233 10.046373 10.106968 9.216703 8.168208 34 H 5.105154 5.995842 5.839340 4.726845 3.539175 35 H 6.797050 8.065458 8.393854 7.543037 6.170831 36 H 2.929241 4.246300 5.260324 5.271267 4.275218 37 H 1.083874 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263807 9.056489 8.681610 7.414662 6.433212 42 H 11.915801 12.912256 12.744342 11.544300 10.425929 43 H 11.040885 12.199068 12.305157 11.267160 10.007164 44 H 7.076837 8.229057 8.540023 7.772027 6.543528 45 H 5.409923 6.503119 6.798015 6.086314 4.904980 46 H 6.455289 7.444983 7.325298 6.172253 4.940597 47 H 6.782577 7.941447 8.097217 7.135629 5.821582 48 H 7.837336 8.942407 8.944924 7.837988 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626426 5.613614 6.430590 7.190470 7.201428 33 H 3.165408 3.688460 4.093114 4.082740 3.605971 34 H 3.200432 3.617304 4.999647 5.880574 5.636122 35 H 2.762652 4.037378 4.989128 5.046222 4.094189 36 H 7.308985 8.318926 9.601061 10.029740 9.215659 37 H 8.331540 9.142563 10.508431 11.151102 10.504470 38 H 10.046148 10.630360 12.013524 12.839035 12.368983 39 H 8.149263 8.192038 9.477469 10.607201 10.582000 40 H 5.905046 6.139436 7.478397 8.484716 8.322894 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987936 4.920305 4.975419 4.040129 45 H 3.460999 4.488557 5.708032 6.129170 5.423418 46 H 3.319645 3.649077 4.727872 5.433611 5.217420 47 H 4.007885 4.724291 5.633906 5.957103 5.405101 48 H 2.671974 3.194759 3.927395 4.236596 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466978 0.000000 33 H 3.108919 4.161381 0.000000 34 H 4.434601 5.023420 4.980972 0.000000 35 H 2.827888 7.126657 4.780276 3.483904 0.000000 36 H 7.860883 8.795287 8.574489 5.230617 5.211473 37 H 9.129044 8.392837 9.261680 5.632932 6.806450 38 H 11.022812 9.122956 10.880917 7.018043 8.931554 39 H 9.437793 7.382084 9.493360 5.012880 8.081819 40 H 7.130806 6.479231 7.590582 2.756891 5.632937 41 H 3.363414 5.279375 4.251583 3.182732 4.521266 42 H 3.383811 7.968856 4.847088 6.933350 6.052400 43 H 2.132495 7.987223 4.103333 6.554122 4.562689 44 H 2.799979 5.158770 2.678047 3.644731 2.561348 45 H 4.098932 4.602298 3.784088 2.559288 3.028766 46 H 4.242246 7.414983 6.258872 2.653836 3.060114 47 H 4.428867 8.596084 6.840310 3.882038 2.514175 48 H 3.069540 7.887998 5.750280 3.754820 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708604 2.455982 0.000000 39 H 6.282679 4.951696 4.298186 0.000000 40 H 4.744355 4.292294 4.950949 2.470224 0.000000 41 H 8.221514 8.815248 10.099887 7.352058 5.457024 42 H 11.091009 12.233358 13.910200 11.583358 9.503076 43 H 9.723140 11.144929 13.113467 11.541437 9.239387 44 H 6.056308 7.087378 9.032894 8.286913 6.107859 45 H 4.864545 5.513115 7.318946 6.656201 4.598794 46 H 5.799052 6.885492 8.468961 6.399509 4.061818 47 H 5.351746 6.963018 8.869577 7.555306 5.164328 48 H 6.691934 8.110872 9.929638 8.105632 5.719849 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478703 5.974524 4.513831 0.000000 45 H 4.571389 7.186930 6.069473 1.770137 0.000000 46 H 3.490853 6.387335 6.050786 4.763306 4.411521 47 H 4.893554 6.870220 5.983302 4.909183 4.829089 48 H 3.557936 5.131663 4.545018 4.417851 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522494920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000026 0.000024 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2059 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3515 3437. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 0.000000707 0.000000361 2 9 0.000000442 0.000001128 0.000000596 3 9 -0.000000174 0.000000339 -0.000000191 4 8 0.000000072 -0.000000169 -0.000000155 5 7 0.000000715 0.000000123 0.000000314 6 7 0.000000727 -0.000000511 0.000000411 7 7 0.000001062 -0.000000255 0.000000677 8 7 -0.000000375 0.000000319 -0.000000252 9 7 -0.000000506 -0.000002066 -0.000001155 10 6 0.000000976 -0.000001024 -0.000000028 11 6 0.000000750 -0.000000498 0.000000588 12 6 0.000000611 0.000000043 0.000000298 13 6 -0.000000314 0.000000393 0.000000126 14 6 -0.000000143 0.000000783 0.000000145 15 6 -0.000000727 0.000000903 0.000000007 16 6 0.000000447 0.000000122 0.000000232 17 6 -0.000000181 0.000000224 -0.000000076 18 6 -0.000000141 -0.000000065 -0.000000079 19 6 -0.000000423 -0.000001784 -0.000000955 20 6 -0.000000246 -0.000000490 -0.000000372 21 6 -0.000000149 -0.000000697 -0.000000330 22 6 -0.000000139 -0.000001116 -0.000000571 23 6 -0.000000306 -0.000001354 -0.000000731 24 6 -0.000000499 -0.000001141 -0.000000714 25 6 -0.000000378 -0.000000734 -0.000000592 26 6 0.000000014 0.000000574 0.000000271 27 6 -0.000000002 0.000000324 -0.000000036 28 6 -0.000000514 0.000000680 0.000000338 29 6 0.000000045 0.000000953 0.000000264 30 6 0.000000226 0.000001107 0.000000536 31 6 0.000000007 0.000000998 0.000000494 32 1 0.000001010 -0.000001122 0.000000184 33 1 0.000000926 0.000000289 0.000000676 34 1 -0.000000189 -0.000000177 -0.000000112 35 1 -0.000000008 0.000000977 0.000000377 36 1 -0.000000057 0.000000248 0.000000070 37 1 0.000000064 -0.000000553 -0.000000140 38 1 -0.000000089 -0.000001244 -0.000000493 39 1 -0.000000634 -0.000001318 -0.000000950 40 1 -0.000000505 -0.000000604 -0.000000572 41 1 -0.000000298 0.000000080 -0.000000171 42 1 -0.000000076 0.000001100 0.000000428 43 1 0.000000272 0.000001426 0.000000752 44 1 0.000000596 0.000000482 0.000000520 45 1 0.000000473 0.000000056 0.000000384 46 1 -0.000000709 0.000000527 -0.000000249 47 1 -0.000000746 0.000001028 -0.000000077 48 1 -0.000000641 0.000000990 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 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 0.000000309 RMS 0.000000074 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= 7.28D-12 DEPred=-5.73D-11 R=-1.27D-01 Trust test=-1.27D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00245 0.00306 0.00414 0.00718 Eigenvalues --- 0.00865 0.01021 0.01464 0.01559 0.01650 Eigenvalues --- 0.01821 0.01908 0.02044 0.02122 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02225 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02272 Eigenvalues --- 0.02294 0.02297 0.02304 0.02354 0.02501 Eigenvalues --- 0.02520 0.02537 0.02917 0.03243 0.04388 Eigenvalues --- 0.04729 0.04973 0.05197 0.05487 0.05536 Eigenvalues --- 0.05621 0.06011 0.06744 0.06896 0.07249 Eigenvalues --- 0.07440 0.08446 0.08552 0.09546 0.12759 Eigenvalues --- 0.15426 0.15757 0.15847 0.15978 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16023 0.16094 0.16276 0.17318 0.17689 Eigenvalues --- 0.18814 0.19444 0.21281 0.22030 0.22257 Eigenvalues --- 0.22723 0.23075 0.23342 0.23444 0.23724 Eigenvalues --- 0.24156 0.24564 0.24837 0.24972 0.25000 Eigenvalues --- 0.25236 0.25673 0.25786 0.26046 0.27140 Eigenvalues --- 0.27824 0.29481 0.29684 0.30252 0.31370 Eigenvalues --- 0.32170 0.33071 0.34122 0.34572 0.34658 Eigenvalues --- 0.34713 0.34906 0.34955 0.35165 0.35503 Eigenvalues --- 0.35540 0.35572 0.35598 0.35633 0.35670 Eigenvalues --- 0.35808 0.35977 0.36035 0.36322 0.36367 Eigenvalues --- 0.38794 0.40610 0.40885 0.42544 0.42773 Eigenvalues --- 0.43335 0.43712 0.46101 0.46206 0.46921 Eigenvalues --- 0.47086 0.47283 0.47536 0.47718 0.47919 Eigenvalues --- 0.48371 0.48658 0.50313 0.51487 0.52306 Eigenvalues --- 0.52832 0.53196 0.54014 0.56261 0.60056 Eigenvalues --- 0.65283 0.67042 1.30705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.22885865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57337 0.42663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 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-3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 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 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01493 0.00000 -0.00000 0.00000 -0.00000 0.01493 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 -0.00000 0.00000 -0.01161 D106 3.12679 -0.00000 0.00000 -0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 -0.00000 0.00000 0.00000 0.00050 D115 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.267111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926443 6.673656 2 9 0 -1.989262 10.819218 2.821687 3 9 0 2.367750 9.376065 -0.054741 4 8 0 1.084467 8.418406 4.470012 5 7 0 1.125833 11.197519 5.089249 6 7 0 2.143262 10.918514 5.935561 7 7 0 2.702132 12.623069 4.566781 8 7 0 -0.492353 7.381518 6.489985 9 7 0 3.769320 4.254675 11.990080 10 6 0 3.060288 11.796623 5.583596 11 6 0 1.480228 12.213060 4.284105 12 6 0 -0.101827 10.427957 5.115920 13 6 0 -0.055080 9.191359 4.179726 14 6 0 -1.351195 8.339270 4.373894 15 6 0 -1.368964 7.117938 3.443989 16 6 0 -1.478358 7.879581 5.803361 17 6 0 -2.193854 7.228680 8.034170 18 6 0 -0.874540 7.012734 7.765495 19 6 0 2.985398 4.722482 11.278600 20 6 0 0.121014 6.429809 8.682265 21 6 0 -0.114468 6.371344 10.060179 22 6 0 0.818216 5.810026 10.914148 23 6 0 2.013889 5.301831 10.397237 24 6 0 2.264411 5.361856 9.023758 25 6 0 1.322475 5.922350 8.177972 26 6 0 0.069846 9.649358 2.730013 27 6 0 1.179019 9.294912 1.966265 28 6 0 1.283486 9.734328 0.658426 29 6 0 0.320696 10.524808 0.057914 30 6 0 -0.791108 10.885658 0.808384 31 6 0 -0.892898 10.445726 2.114705 32 1 0 4.018832 11.848009 6.080832 33 1 0 0.825185 12.618343 3.526561 34 1 0 0.912722 7.973418 5.322994 35 1 0 -2.207696 8.974789 4.140690 36 1 0 -2.744118 7.002893 8.934782 37 1 0 -1.027556 6.782116 10.475296 38 1 0 0.628879 5.770810 11.980398 39 1 0 3.191682 4.967663 8.624597 40 1 0 1.511236 5.963525 7.112524 41 1 0 1.954030 8.677470 2.398994 42 1 0 0.441069 10.847318 -0.969032 43 1 0 -1.579574 11.502612 0.394529 44 1 0 -0.929755 11.081052 4.841403 45 1 0 -0.240002 10.104691 6.146909 46 1 0 -0.486840 6.499189 3.616898 47 1 0 -2.259950 6.514109 3.627458 48 1 0 -1.377258 7.427887 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917677 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647823 4.234228 4.799721 0.000000 5 N 5.481996 3.871533 5.596489 2.847567 0.000000 6 N 5.977063 5.175309 6.189771 3.085356 1.352498 7 N 7.665630 5.320564 5.658030 4.506151 2.188581 8 N 2.551363 5.245467 7.415649 2.764378 4.375208 9 N 9.342028 12.661513 13.163235 9.005360 10.139653 10 C 7.254534 5.837929 6.174913 4.068942 2.084567 11 C 6.630341 4.014825 5.259450 3.819763 1.343568 12 C 4.117872 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875228 2.438843 3.849284 15 C 3.697789 3.804143 5.594933 2.960281 5.057061 16 C 1.734572 4.218159 7.165847 2.938745 4.277905 17 C 1.718390 6.332756 9.531525 4.986587 5.953533 18 C 2.540040 6.338230 8.789418 4.083360 5.355017 19 C 8.187417 11.551484 12.267108 7.976857 9.148340 20 C 3.984813 7.620141 9.490181 4.756662 6.053964 21 C 4.699689 8.700242 10.839805 6.072716 7.038498 22 C 6.072295 9.922795 11.637621 6.957113 7.940349 23 C 6.758201 10.190963 11.223566 6.760832 7.982638 24 C 6.291556 9.292052 9.926918 5.609934 7.129634 25 C 4.977351 7.977261 8.988788 4.476148 6.116067 26 C 5.273569 2.370001 3.620760 2.360572 3.012957 27 C 6.427565 3.618460 2.346089 2.654421 3.657290 28 C 7.590275 4.070328 1.346323 4.037258 4.668831 29 C 7.835903 3.614004 2.350049 4.948423 5.139564 30 C 6.923955 2.343795 3.605861 4.797149 4.700822 31 C 5.610593 1.356957 4.059864 3.683406 3.672653 32 H 8.042806 6.912137 6.817759 4.792433 3.126631 33 H 6.810496 3.413914 5.071252 4.312401 2.133336 34 H 4.118827 4.772486 5.744960 0.977286 3.239580 35 H 2.847528 2.278026 6.220721 3.355049 4.117367 36 H 2.453644 7.245970 10.610121 6.049456 6.881826 37 H 4.423398 8.706366 11.363906 6.572786 7.289881 38 H 6.768924 10.780680 12.683300 7.976416 8.785446 39 H 7.115220 9.734302 9.769533 5.797288 7.455033 40 H 4.919299 7.364952 7.984280 3.632002 5.624666 41 H 6.569806 4.507250 2.584573 2.261055 3.778098 42 H 8.867507 4.502982 2.590871 5.991392 6.106907 43 H 7.360177 2.554598 4.506152 5.763594 5.427035 44 H 4.183812 2.295727 6.144327 3.359272 2.073749 45 H 3.538252 3.824599 6.766958 2.722088 2.044119 46 H 4.193690 4.642444 5.468641 2.623015 5.181007 47 H 3.433613 4.388223 6.570007 3.939717 5.961098 48 H 4.592888 3.472090 4.882125 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445694 6.432519 0.000000 9 N 9.149208 11.237183 7.628240 0.000000 10 C 1.317532 1.358382 5.738985 9.921025 0.000000 11 C 2.200630 1.319493 5.665754 11.311846 2.087747 12 C 2.439853 3.603090 3.364722 10.017447 3.477203 13 C 3.301323 4.419125 2.967158 9.999926 4.296949 14 C 4.615467 5.900644 2.476437 10.045391 5.733921 15 C 5.743521 6.938368 3.180568 10.374773 6.788688 16 C 4.729558 6.442538 1.300663 8.885582 5.999235 17 C 6.068740 8.068017 2.302818 7.749411 7.380882 18 C 5.264115 7.382427 1.381664 6.857073 6.567279 19 C 8.224844 10.370536 6.488147 1.157403 9.081968 20 C 5.637583 7.871204 2.467400 5.383584 6.858847 21 C 6.541145 8.786054 3.729550 4.825828 7.717029 22 C 7.255254 9.500303 4.874464 3.505105 8.323522 23 C 7.174288 9.384478 5.086548 2.591374 8.151589 24 C 6.358308 8.531205 4.254268 3.505662 7.339915 25 C 5.537485 7.735877 2.876121 4.827045 6.652658 26 C 4.023102 4.375569 4.426800 11.337440 4.657943 27 C 4.395584 4.489898 5.188313 11.514795 4.783598 28 C 5.476283 5.062867 6.534248 12.830135 5.627379 29 C 6.166319 5.513965 7.205057 13.913452 6.297304 30 C 5.907585 5.417275 6.681978 13.776711 6.202077 31 C 4.903136 4.865978 5.356574 12.553423 5.430084 32 H 2.098292 2.150992 6.361426 9.624978 1.081060 33 H 3.229555 2.145928 6.159718 12.257651 3.146792 34 H 3.250085 5.039157 1.920013 8.151027 4.392818 35 H 5.092196 6.131714 3.316639 10.936960 6.147876 36 H 6.943623 8.962559 3.345271 7.701456 8.240232 37 H 6.911806 9.107022 4.065517 5.629613 8.110763 38 H 8.082837 10.305996 5.830624 3.487281 9.118182 39 H 6.613828 8.678178 4.894423 3.488337 7.476606 40 H 5.131921 7.228317 2.532317 5.640006 6.225931 41 H 4.191109 4.563629 4.939684 10.716590 4.592887 42 H 7.111677 6.237862 8.277680 14.915723 7.120283 43 H 6.701024 6.082443 7.437745 14.683326 6.967150 44 H 3.266043 3.955230 4.073781 10.944602 4.121085 45 H 2.527237 4.182725 2.756275 9.189124 3.751249 46 H 5.641283 6.969486 3.005522 9.657273 6.671794 47 H 6.641867 7.926158 3.474314 10.554173 7.748313 48 H 6.090544 6.952416 4.187086 11.338851 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390980 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897792 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976849 2.526394 1.506937 2.481673 17 C 7.239192 4.809171 4.825267 3.916773 4.665026 18 C 6.686434 4.391023 4.275004 3.672854 4.350970 19 C 10.358438 8.947738 8.922408 8.919762 9.277920 20 C 7.391702 5.362244 5.284887 4.937156 5.489362 21 C 8.368497 6.395465 6.521944 6.142970 6.775333 22 C 9.240918 7.469351 7.586073 7.340188 7.892887 23 C 9.242308 7.658049 7.620138 7.538600 7.942896 24 C 8.367690 6.821705 6.596195 6.599913 6.886150 25 C 7.400007 5.630745 5.345096 5.240327 5.575291 26 C 3.313148 2.515600 1.525463 2.537328 2.998003 27 C 3.738809 3.583947 2.536361 3.621037 3.662662 28 C 4.396404 4.719054 3.806065 4.763658 4.651919 29 C 4.696318 5.076547 4.348405 5.118542 5.091877 30 C 4.359083 4.386282 3.844259 4.417086 4.634225 31 C 3.668991 3.103773 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221950 6.637928 7.639035 33 H 1.080374 2.860630 3.598015 4.874943 5.922462 34 H 4.401808 2.664009 1.930565 2.481927 3.077108 35 H 4.909964 2.738148 2.163835 1.091724 2.153313 36 H 8.162091 5.770310 5.884800 4.952559 5.661546 37 H 8.609005 6.547674 6.810607 6.305282 7.047597 38 H 10.072750 8.327304 8.545083 8.269014 8.869972 39 H 8.617698 7.278243 6.938152 7.076295 7.229237 40 H 6.859854 5.149713 4.633957 4.619283 4.804827 41 H 4.034666 3.830461 2.733424 3.865115 3.816600 42 H 5.526351 6.123499 5.431213 6.168417 6.054688 43 H 4.999593 5.062624 4.689743 5.088637 5.344991 44 H 2.720302 1.089660 2.184906 2.813102 4.225156 45 H 3.297643 1.089280 2.176737 2.737708 4.183422 46 H 6.079707 4.222620 2.784056 2.169344 1.091279 47 H 6.848223 4.710756 3.511996 2.171224 1.091846 48 H 5.884003 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717572 3.027141 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933603 3.763195 2.452127 2.418944 25 C 4.161033 3.753897 2.487157 3.717376 1.398332 26 C 3.869691 6.254447 5.761921 10.288483 6.767380 27 C 4.877306 7.243276 6.561746 10.530417 7.377862 28 C 6.126845 8.530637 7.910410 11.866052 8.755181 29 C 6.576015 8.989331 8.553950 12.910128 9.549258 30 C 5.870145 8.219073 7.962907 12.722898 9.093105 31 C 4.531451 6.861628 6.611899 11.479271 7.764565 32 H 6.785610 7.984434 7.082590 8.880198 7.163612 33 H 5.739859 7.647326 7.230524 11.274096 8.085487 34 H 2.440659 4.189978 3.175379 7.094632 3.780772 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742037 2.723898 4.581613 2.158308 38 H 6.858801 5.066154 4.644142 2.672956 3.401453 39 H 6.184489 5.870672 4.631904 2.673274 3.401499 40 H 3.784554 4.022156 2.686846 4.590156 2.148075 41 H 4.899757 7.145567 6.290587 9.775123 6.920363 42 H 7.639173 10.054601 9.629477 13.928091 10.619057 43 H 6.510918 8.775417 8.659516 13.611470 9.864680 44 H 3.387586 5.160665 5.010446 9.858870 6.122940 45 H 2.569565 3.956100 3.547205 8.105901 4.479188 46 H 2.769334 4.791487 4.198201 8.597371 5.102180 47 H 2.685135 4.464761 4.392190 9.447939 5.588127 48 H 3.436934 5.698761 5.407207 10.257762 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070866 9.025886 7.925277 6.718625 27 C 8.702402 9.609330 9.366055 8.152007 7.069657 28 C 10.082506 10.990745 10.724969 9.489969 8.430674 29 C 10.839093 11.846287 11.706749 10.527130 9.387306 30 C 10.316617 11.422716 11.445227 10.360548 9.133043 31 C 8.963097 10.091969 10.173957 9.140534 7.882386 32 H 7.931787 8.370312 8.093429 7.335461 6.839720 33 H 9.088241 10.046376 10.106955 9.216678 8.168184 34 H 5.105163 5.995849 5.839339 4.726836 3.539163 35 H 6.797049 8.065457 8.393853 7.543035 6.170829 36 H 2.929237 4.246298 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263816 9.056498 8.681613 7.414656 6.433205 42 H 11.915808 12.912263 12.744342 11.544294 10.425923 43 H 11.040890 12.199071 12.305154 11.267152 10.007157 44 H 7.076840 8.229055 8.540007 7.772001 6.543503 45 H 5.409929 6.503118 6.797998 6.086282 4.904949 46 H 6.455299 7.444997 7.325320 6.172281 4.940623 47 H 6.782579 7.941454 8.097235 7.135656 5.821608 48 H 7.837342 8.942417 8.944941 7.838009 6.554868 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626415 5.613600 6.430572 7.190453 7.201413 33 H 3.165423 3.688484 4.093139 4.082758 3.605980 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308990 8.318929 9.601063 10.029744 9.215664 37 H 8.331553 9.142577 10.508445 11.151115 10.504482 38 H 10.046157 10.630371 12.013536 12.839045 12.368990 39 H 8.149248 8.192025 9.477457 10.607190 10.581987 40 H 5.905029 6.139420 7.478383 8.484704 8.322881 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987937 4.920306 4.975420 4.040130 45 H 3.460999 4.488557 5.708032 6.129171 5.423419 46 H 3.319643 3.649074 4.727869 5.433608 5.217417 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927396 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466967 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023415 4.980980 0.000000 35 H 2.827891 7.126654 4.780273 3.483905 0.000000 36 H 7.860889 8.795322 8.574501 5.230623 5.211472 37 H 9.129056 8.392891 9.261701 5.632947 6.806451 38 H 11.022819 9.122993 10.880928 7.018053 8.931553 39 H 9.437779 7.382011 9.493323 5.012864 8.081816 40 H 7.130791 6.479165 7.590546 2.756865 5.632935 41 H 3.363414 5.279361 4.251609 3.182732 4.521268 42 H 3.383811 7.968837 4.847106 6.933351 6.052403 43 H 2.132495 7.987208 4.103334 6.554122 4.562692 44 H 2.799979 5.158772 2.678039 3.644727 2.561342 45 H 4.098932 4.602303 3.784084 2.559283 3.028764 46 H 4.242243 7.414981 6.258883 2.653845 3.060114 47 H 4.428868 8.596083 6.840315 3.882045 2.514176 48 H 3.069539 7.887994 5.750290 3.754828 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708600 2.455982 0.000000 39 H 6.282682 4.951695 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815263 10.099900 7.352046 5.457006 42 H 11.091013 12.233371 13.910210 11.583347 9.503065 43 H 9.723146 11.144939 13.113473 11.541424 9.239375 44 H 6.056322 7.087394 9.032898 8.286876 6.107823 45 H 4.864564 5.513137 7.318953 6.656159 4.598750 46 H 5.799044 6.885495 8.468972 6.399543 4.061852 47 H 5.351730 6.963010 8.869578 7.555341 5.164365 48 H 6.691926 8.110872 9.929645 8.105657 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478704 5.974525 4.513831 0.000000 45 H 4.571389 7.186930 6.069474 1.770137 0.000000 46 H 3.490851 6.387331 6.050783 4.763303 4.411523 47 H 4.893555 6.870220 5.983302 4.909180 4.829089 48 H 3.557940 5.131663 4.545015 4.417847 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521758453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 884. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2433 611. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000138 0.000000779 0.000000263 2 9 0.000000337 0.000001108 0.000000657 3 9 -0.000000346 0.000000411 -0.000000078 4 8 -0.000000145 -0.000000031 -0.000000101 5 7 0.000000731 -0.000000175 0.000000381 6 7 0.000000669 -0.000000491 0.000000237 7 7 0.000001113 -0.000000465 0.000000408 8 7 -0.000000257 -0.000000072 0.000000067 9 7 -0.000000569 -0.000002067 -0.000001214 10 6 0.000000912 -0.000000833 0.000000365 11 6 0.000000813 -0.000000193 0.000000510 12 6 0.000000504 0.000000186 0.000000371 13 6 0.000000092 0.000000371 0.000000149 14 6 -0.000000174 0.000000646 0.000000081 15 6 -0.000000619 0.000000820 -0.000000084 16 6 -0.000000072 0.000000403 0.000000141 17 6 0.000000056 0.000000249 0.000000050 18 6 -0.000000082 -0.000000049 -0.000000238 19 6 -0.000000081 -0.000001954 -0.000000645 20 6 -0.000000250 -0.000000496 -0.000000386 21 6 -0.000000088 -0.000000632 -0.000000466 22 6 -0.000000340 -0.000000978 -0.000000435 23 6 -0.000000469 -0.000001283 -0.000000816 24 6 -0.000000499 -0.000001178 -0.000001036 25 6 -0.000000564 -0.000000722 -0.000000552 26 6 0.000000008 0.000000554 0.000000219 27 6 -0.000000189 0.000000401 0.000000076 28 6 -0.000000185 0.000000578 0.000000129 29 6 -0.000000033 0.000000962 0.000000336 30 6 0.000000130 0.000001128 0.000000543 31 6 0.000000214 0.000000895 0.000000483 32 1 0.000000993 -0.000001108 0.000000199 33 1 0.000000947 0.000000191 0.000000645 34 1 -0.000000173 -0.000000139 -0.000000159 35 1 -0.000000034 0.000000952 0.000000359 36 1 -0.000000057 0.000000265 0.000000073 37 1 0.000000098 -0.000000470 -0.000000140 38 1 -0.000000019 -0.000001202 -0.000000478 39 1 -0.000000623 -0.000001421 -0.000000931 40 1 -0.000000537 -0.000000666 -0.000000538 41 1 -0.000000286 0.000000104 -0.000000152 42 1 -0.000000056 0.000001102 0.000000393 43 1 0.000000266 0.000001414 0.000000726 44 1 0.000000644 0.000000453 0.000000590 45 1 0.000000514 0.000000045 0.000000330 46 1 -0.000000759 0.000000557 -0.000000260 47 1 -0.000000759 0.000001041 -0.000000070 48 1 -0.000000638 0.000001013 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 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 0.000000407 RMS 0.000000086 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= -3.68D-11 DEPred=-3.27D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00401 0.00421 0.00675 Eigenvalues --- 0.00869 0.01022 0.01429 0.01596 0.01642 Eigenvalues --- 0.01822 0.01910 0.02059 0.02120 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02223 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02265 0.02271 Eigenvalues --- 0.02291 0.02297 0.02310 0.02351 0.02511 Eigenvalues --- 0.02532 0.02538 0.02912 0.03240 0.04390 Eigenvalues --- 0.04717 0.04932 0.05183 0.05476 0.05529 Eigenvalues --- 0.05622 0.06019 0.06672 0.06747 0.07080 Eigenvalues --- 0.07468 0.08411 0.08560 0.09546 0.12782 Eigenvalues --- 0.15281 0.15720 0.15837 0.15978 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16023 0.16092 0.16271 0.17285 0.17525 Eigenvalues --- 0.18810 0.19424 0.21293 0.22027 0.22205 Eigenvalues --- 0.22941 0.23250 0.23310 0.23432 0.23738 Eigenvalues --- 0.24146 0.24594 0.24842 0.24975 0.25002 Eigenvalues --- 0.25238 0.25708 0.25774 0.26046 0.26947 Eigenvalues --- 0.27755 0.29442 0.29627 0.30228 0.31223 Eigenvalues --- 0.32114 0.33075 0.34113 0.34562 0.34650 Eigenvalues --- 0.34712 0.34865 0.34949 0.35162 0.35499 Eigenvalues --- 0.35537 0.35571 0.35595 0.35622 0.35668 Eigenvalues --- 0.35806 0.35968 0.36030 0.36323 0.36359 Eigenvalues --- 0.38728 0.40532 0.41056 0.42520 0.42762 Eigenvalues --- 0.43286 0.43623 0.46037 0.46142 0.46930 Eigenvalues --- 0.47083 0.47278 0.47513 0.47743 0.47962 Eigenvalues --- 0.48341 0.48657 0.50256 0.51516 0.52289 Eigenvalues --- 0.52826 0.53222 0.54018 0.56244 0.60040 Eigenvalues --- 0.65054 0.67021 1.30695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.64038057D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31832369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65927 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 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 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15748 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 -0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11454 -0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27100 -0.00000 0.00000 0.00002 0.00002 1.27102 D6 -0.83644 0.00000 0.00000 0.00002 0.00002 -0.83643 D7 -2.93526 -0.00000 0.00000 0.00002 0.00002 -2.93525 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11824 0.00000 0.00000 0.00001 0.00001 3.11825 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 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0.00000 0.00000 0.00000 0.00060 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 0.000225 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.512227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978054 7.926483 6.673670 2 9 0 -1.989277 10.819195 2.821670 3 9 0 2.367768 9.376080 -0.054729 4 8 0 1.084472 8.418428 4.470024 5 7 0 1.125813 11.197534 5.089253 6 7 0 2.143222 10.918551 5.935596 7 7 0 2.702119 12.623079 4.566793 8 7 0 -0.492351 7.381510 6.489980 9 7 0 3.769313 4.254623 11.990056 10 6 0 3.060252 11.796659 5.583638 11 6 0 1.480224 12.213059 4.284096 12 6 0 -0.101845 10.427969 5.115914 13 6 0 -0.055082 9.191366 4.179726 14 6 0 -1.351190 8.339265 4.373891 15 6 0 -1.368938 7.117926 3.443995 16 6 0 -1.478354 7.879586 5.803361 17 6 0 -2.193840 7.228719 8.034184 18 6 0 -0.874533 7.012745 7.765497 19 6 0 2.985393 4.722442 11.278580 20 6 0 0.121018 6.429808 8.682262 21 6 0 -0.114437 6.371389 10.060183 22 6 0 0.818245 5.810059 10.914147 23 6 0 2.013888 5.301804 10.397222 24 6 0 2.264382 5.361784 9.023737 25 6 0 1.322449 5.922291 8.177956 26 6 0 0.069846 9.649359 2.730011 27 6 0 1.179027 9.294923 1.966272 28 6 0 1.283496 9.734333 0.658430 29 6 0 0.320699 10.524799 0.057910 30 6 0 -0.791113 10.885639 0.808372 31 6 0 -0.892905 10.445713 2.114695 32 1 0 4.018783 11.848060 6.080898 33 1 0 0.825200 12.618321 3.526524 34 1 0 0.912723 7.973432 5.323001 35 1 0 -2.207696 8.974772 4.140678 36 1 0 -2.744100 7.002948 8.934803 37 1 0 -1.027499 6.782209 10.475308 38 1 0 0.628930 5.770879 11.980401 39 1 0 3.191629 4.967544 8.624566 40 1 0 1.511188 5.963432 7.112502 41 1 0 1.954043 8.677491 2.399008 42 1 0 0.441074 10.847306 -0.969037 43 1 0 -1.579584 11.502582 0.394510 44 1 0 -0.929774 11.081059 4.841386 45 1 0 -0.240029 10.104708 6.146903 46 1 0 -0.486809 6.499188 3.616914 47 1 0 -2.259919 6.514089 3.627461 48 1 0 -1.377228 7.427869 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917659 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647815 4.234228 4.799722 0.000000 5 N 5.481959 3.871544 5.596489 2.847557 0.000000 6 N 5.977014 5.175321 6.189801 3.085364 1.352497 7 N 7.665593 5.320587 5.658026 4.506133 2.188581 8 N 2.551363 5.245471 7.415646 2.764380 4.375218 9 N 9.342027 12.661526 13.163224 9.005360 10.139683 10 C 7.254486 5.837948 6.174942 4.068942 2.084567 11 C 6.630313 4.014845 5.259427 3.819740 1.343569 12 C 4.117841 2.996500 5.825891 2.421317 1.449167 13 C 4.045176 2.869713 4.882103 1.407228 2.499292 14 C 2.847114 2.994428 5.875228 2.438843 3.849284 15 C 3.697813 3.804142 5.594935 2.960281 5.057059 16 C 1.734571 4.218155 7.165848 2.938745 4.277899 17 C 1.718390 6.332746 9.531523 4.986579 5.953503 18 C 2.540040 6.338228 8.789414 4.083355 5.355009 19 C 8.187416 11.551496 12.267098 7.976857 9.148367 20 C 3.984812 7.620145 9.490175 4.756659 6.053969 21 C 4.699690 8.700234 10.839785 6.072695 7.038468 22 C 6.072296 9.922792 11.637601 6.957096 7.940332 23 C 6.758199 10.190972 11.223557 6.760831 7.982659 24 C 6.291553 9.292071 9.926923 5.609952 7.129690 25 C 4.977347 7.977280 8.988796 4.476169 6.116121 26 C 5.273561 2.370001 3.620760 2.360572 3.012960 27 C 6.427561 3.618461 2.346089 2.654422 3.657290 28 C 7.590273 4.070328 1.346323 4.037260 4.668834 29 C 7.835898 3.614004 2.350049 4.948423 5.139570 30 C 6.923947 2.343796 3.605862 4.797149 4.700832 31 C 5.610581 1.356958 4.059864 3.683406 3.672663 32 H 8.042753 6.912157 6.817804 4.792439 3.126630 33 H 6.810478 3.413935 5.071194 4.312367 2.133336 34 H 4.118817 4.772486 5.744959 0.977286 3.239580 35 H 2.847527 2.278022 6.220719 3.355049 4.117371 36 H 2.453645 7.245957 10.610119 6.049446 6.881790 37 H 4.423401 8.706345 11.363876 6.572752 7.289817 38 H 6.768926 10.780671 12.683272 7.976390 8.785408 39 H 7.115216 9.734331 9.769550 5.797321 7.455119 40 H 4.919293 7.364980 7.984304 3.632050 5.624756 41 H 6.569804 4.507250 2.584574 2.261055 3.778093 42 H 8.867503 4.502982 2.590871 5.991393 6.106914 43 H 7.360167 2.554598 4.506152 5.763594 5.427047 44 H 4.183786 2.295730 6.144321 3.359271 2.073751 45 H 3.538210 3.824596 6.766959 2.722088 2.044117 46 H 4.193713 4.642444 5.468646 2.623015 5.181003 47 H 3.433651 4.388221 6.570008 3.939717 5.961096 48 H 4.592910 3.472090 4.882124 3.366827 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445700 6.432522 0.000000 9 N 9.149240 11.237205 7.628239 0.000000 10 C 1.317533 1.358382 5.738988 9.921051 0.000000 11 C 2.200629 1.319493 5.665761 11.311872 2.087747 12 C 2.439851 3.603090 3.364739 10.017479 3.477202 13 C 3.301331 4.419122 2.967163 9.999933 4.296955 14 C 4.615469 5.900643 2.476435 10.045387 5.733924 15 C 5.743526 6.938364 3.180552 10.374743 6.788692 16 C 4.729547 6.442530 1.300664 8.885581 5.999224 17 C 6.068693 8.067982 2.302818 7.749410 7.380835 18 C 5.264096 7.382412 1.381663 6.857072 6.567258 19 C 8.224871 10.370554 6.488146 1.157403 9.081988 20 C 5.637579 7.871199 2.467399 5.383584 6.858838 21 C 6.541095 8.786009 3.729546 4.825828 7.716972 22 C 7.255220 9.500270 4.874461 3.505105 8.323478 23 C 7.174307 9.384489 5.086546 2.591375 8.151602 24 C 6.358377 8.531259 4.254268 3.505662 7.339980 25 C 5.537550 7.735926 2.876123 4.827045 6.652717 26 C 4.023122 4.375573 4.426802 11.337444 4.657962 27 C 4.395609 4.489894 5.188313 11.514792 4.783621 28 C 5.476311 5.062869 6.534248 12.830130 5.627408 29 C 6.166346 5.513979 7.205057 13.913451 6.297336 30 C 5.907607 5.417296 6.681979 13.776716 6.202107 31 C 4.903155 4.865995 5.356576 12.553430 5.430108 32 H 2.098292 2.150993 6.361427 9.625002 1.081060 33 H 3.229555 2.145928 6.159724 12.257675 3.146792 34 H 3.250097 5.039148 1.920012 8.151029 4.392821 35 H 5.092199 6.131721 3.316642 10.936963 6.147882 36 H 6.943565 8.962516 3.345271 7.701455 8.240174 37 H 6.911713 9.106940 4.065511 5.629614 8.110663 38 H 8.082777 10.305937 5.830620 3.487281 9.118110 39 H 6.613940 8.678269 4.894426 3.488337 7.476718 40 H 5.132035 7.228406 2.532321 5.640007 6.226039 41 H 4.191133 4.563614 4.939683 10.716583 4.592904 42 H 7.111705 6.237877 8.277679 14.915720 7.120317 43 H 6.701046 6.082470 7.437746 14.683334 6.967181 44 H 3.266038 3.955234 4.073802 10.944639 4.121083 45 H 2.527227 4.182723 2.756297 9.189164 3.751242 46 H 5.641288 6.969475 3.005501 9.657233 6.671795 47 H 6.641869 7.926155 3.474296 10.554137 7.748315 48 H 6.090553 6.952414 4.187072 11.338820 6.994818 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390971 1.551715 0.000000 14 C 4.799088 2.544434 1.563225 0.000000 15 C 5.897785 3.918829 2.562551 1.535152 0.000000 16 C 5.462632 2.976847 2.526393 1.506937 2.481675 17 C 7.239168 4.809152 4.825258 3.916773 4.665038 18 C 6.686427 4.391024 4.275002 3.672852 4.350963 19 C 10.358460 8.947767 8.922415 8.919758 9.277892 20 C 7.391705 5.362257 5.284888 4.937153 5.489347 21 C 8.368467 6.395451 6.521929 6.142964 6.775326 22 C 9.240898 7.469348 7.586063 7.340182 7.892874 23 C 9.242324 7.658075 7.620143 7.538596 7.942870 24 C 8.367740 6.821756 6.596215 6.599911 6.886115 25 C 7.400054 5.630795 5.345118 5.240326 5.575258 26 C 3.313141 2.515600 1.525463 2.537328 2.998003 27 C 3.738789 3.583946 2.536361 3.621037 3.662663 28 C 4.396389 4.719053 3.806065 4.763658 4.651920 29 C 4.696313 5.076546 4.348404 5.118541 5.091878 30 C 4.359090 4.386281 3.844259 4.417084 4.634225 31 C 3.668999 3.103773 2.557281 3.122678 3.614942 32 H 3.131454 4.464015 5.221959 6.637931 7.639042 33 H 1.080374 2.860631 3.597998 4.874938 5.922448 34 H 4.401797 2.664017 1.930566 2.481923 3.077097 35 H 4.909972 2.738151 2.163835 1.091723 2.153313 36 H 8.162061 5.770285 5.884789 4.952561 5.661561 37 H 8.608944 6.547634 6.810578 6.305274 7.047599 38 H 10.072711 8.327287 8.545065 8.269007 8.869964 39 H 8.617777 7.278314 6.938185 7.076294 7.229194 40 H 6.859933 5.149790 4.633998 4.619284 4.804782 41 H 4.034637 3.830460 2.733424 3.865116 3.816600 42 H 5.526347 6.123498 5.431213 6.168416 6.054689 43 H 4.999608 5.062624 4.689743 5.088636 5.344991 44 H 2.720310 1.089660 2.184908 2.813109 4.225162 45 H 3.297645 1.089280 2.176736 2.737706 4.183421 46 H 6.079694 4.222620 2.784057 2.169344 1.091279 47 H 6.848219 4.710757 3.511996 2.171224 1.091846 48 H 5.883996 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717569 3.027144 2.500934 3.716512 1.399113 22 C 5.973059 4.402208 3.771730 2.451990 2.418992 23 C 6.320148 5.196337 4.265709 1.433972 2.792210 24 C 5.542402 4.933600 3.763195 2.452128 2.418944 25 C 4.161034 3.753892 2.487156 3.717377 1.398332 26 C 3.869690 6.254440 5.761918 10.288486 6.767379 27 C 4.877306 7.243272 6.561742 10.530414 7.377858 28 C 6.126845 8.530634 7.910407 11.866048 8.755177 29 C 6.576014 8.989326 8.553946 12.910126 9.549255 30 C 5.870143 8.219067 7.962905 12.722902 9.093105 31 C 4.531448 6.861620 6.611896 11.479278 7.764565 32 H 6.785597 7.984380 7.082563 8.880216 7.163597 33 H 5.739857 7.647313 7.230523 11.274116 8.085493 34 H 2.440656 4.189969 3.175373 7.094633 3.780768 35 H 2.120351 4.267116 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820227 2.742044 2.723898 4.581615 2.158307 38 H 6.858798 5.066158 4.644142 2.672956 3.401453 39 H 6.184491 5.870667 4.631903 2.673274 3.401499 40 H 3.784556 4.022149 2.686843 4.590157 2.148075 41 H 4.899757 7.145563 6.290582 9.775116 6.920357 42 H 7.639172 10.054597 9.629473 13.928088 10.619054 43 H 6.510916 8.775411 8.659514 13.611477 9.864681 44 H 3.387591 5.160653 5.010455 9.858905 6.122959 45 H 2.569560 3.956074 3.547207 8.105939 4.479207 46 H 2.769334 4.791497 4.198191 8.597333 5.102158 47 H 2.685138 4.464781 4.392185 9.447905 5.588111 48 H 3.436934 5.698771 5.407201 10.257732 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031841 9.070854 9.025888 7.925293 6.718642 27 C 8.702384 9.609313 9.366051 8.152018 7.069670 28 C 10.082488 10.990728 10.724964 9.489978 8.430685 29 C 10.839078 11.846273 11.706747 10.527140 9.387317 30 C 10.316605 11.422706 11.445230 10.360562 9.133057 31 C 8.963086 10.091961 10.173962 9.140551 7.882403 32 H 7.931718 8.370257 8.093437 7.335531 6.839781 33 H 9.088221 10.046364 10.106972 9.216720 8.168224 34 H 5.105144 5.995834 5.839339 4.726853 3.539184 35 H 6.797049 8.065457 8.393855 7.543039 6.170832 36 H 2.929245 4.246303 5.260324 5.271264 4.275214 37 H 1.083874 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145889 40 H 3.390856 3.867324 3.388192 2.140584 1.082823 41 H 8.263795 9.056477 8.681605 7.414665 6.433217 42 H 11.915793 12.912249 12.744339 11.544303 10.425933 43 H 11.040880 12.199064 12.305159 11.267167 10.007171 44 H 7.076836 8.229060 8.540038 7.772053 6.543554 45 H 5.409917 6.503120 6.798032 6.086344 4.905010 46 H 6.455285 7.444976 7.325285 6.172234 4.940580 47 H 6.782578 7.941444 8.097205 7.135608 5.821562 48 H 7.837333 8.942402 8.944915 7.837974 6.554837 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377392 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626440 5.613633 6.430613 7.190495 7.201449 33 H 3.165395 3.688436 4.093090 4.082724 3.605968 34 H 3.200432 3.617303 4.999647 5.880573 5.636122 35 H 2.762652 4.037379 4.989129 5.046222 4.094189 36 H 7.308982 8.318924 9.601060 10.029738 9.215657 37 H 8.331526 9.142548 10.508417 11.151089 10.504459 38 H 10.046138 10.630347 12.013512 12.839025 12.368974 39 H 8.149276 8.192048 9.477477 10.607210 10.582012 40 H 5.905062 6.139451 7.478408 8.484728 8.322906 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401544 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987933 4.920301 4.975415 4.040126 45 H 3.460999 4.488557 5.708033 6.129170 5.423417 46 H 3.319645 3.649077 4.727872 5.433611 5.217419 47 H 4.007885 4.724292 5.633908 5.957103 5.405100 48 H 2.671974 3.194760 3.927396 4.236596 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466994 0.000000 33 H 3.108918 4.161382 0.000000 34 H 4.434601 5.023421 4.980962 0.000000 35 H 2.827888 7.126659 4.780281 3.483903 0.000000 36 H 7.860880 8.795253 8.574485 5.230612 5.211473 37 H 9.129032 8.392774 9.261657 5.632916 6.806448 38 H 11.022805 9.122904 10.880901 7.018031 8.931553 39 H 9.437806 7.382136 9.493387 5.012895 8.081821 40 H 7.130820 6.479282 7.590610 2.756915 5.632940 41 H 3.363414 5.279391 4.251554 3.182731 4.521267 42 H 3.383811 7.968882 4.847073 6.933350 6.052400 43 H 2.132495 7.987244 4.103337 6.554122 4.562688 44 H 2.799977 5.158769 2.678053 3.644735 2.561352 45 H 4.098931 4.602294 3.784091 2.559294 3.028763 46 H 4.242245 7.414986 6.258860 2.653831 3.060114 47 H 4.428866 8.596086 6.840306 3.882034 2.514176 48 H 3.069539 7.888007 5.750272 3.754817 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317023 0.000000 38 H 4.708608 2.455983 0.000000 39 H 6.282674 4.951696 4.298186 0.000000 40 H 4.744349 4.292294 4.950949 2.470225 0.000000 41 H 8.221511 8.815231 10.099872 7.352068 5.457038 42 H 11.091008 12.233345 13.910189 11.583366 9.503086 43 H 9.723138 11.144918 13.113460 11.541448 9.239398 44 H 6.056305 7.087364 9.032890 8.286946 6.107895 45 H 4.864532 5.513093 7.318939 6.656241 4.598838 46 H 5.799059 6.885493 8.468957 6.399486 4.061794 47 H 5.351756 6.963027 8.869578 7.555279 5.164299 48 H 6.691940 8.110872 9.929635 8.105615 5.719833 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478699 5.974520 4.513828 0.000000 45 H 4.571390 7.186929 6.069472 1.770137 0.000000 46 H 3.490854 6.387335 6.050785 4.763308 4.411521 47 H 4.893555 6.870220 5.983301 4.909187 4.829087 48 H 3.557938 5.131664 4.545016 4.417852 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522541881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000008 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000313 0.000000752 0.000000389 2 9 0.000000522 0.000001124 0.000000557 3 9 -0.000000038 0.000000290 -0.000000292 4 8 0.000000138 -0.000000289 -0.000000078 5 7 0.000000628 0.000000360 0.000000159 6 7 0.000000825 -0.000000434 0.000000712 7 7 0.000001004 -0.000000069 0.000000753 8 7 -0.000000608 0.000000489 -0.000000426 9 7 -0.000000525 -0.000002045 -0.000001179 10 6 0.000001042 -0.000001308 -0.000000225 11 6 0.000000718 -0.000000638 0.000000580 12 6 0.000000576 -0.000000238 0.000000233 13 6 -0.000000480 0.000000624 0.000000092 14 6 -0.000000153 0.000000755 0.000000199 15 6 -0.000000727 0.000000930 0.000000037 16 6 0.000000791 0.000000055 0.000000158 17 6 -0.000000262 0.000000216 -0.000000106 18 6 -0.000000136 -0.000000096 0.000000035 19 6 -0.000000452 -0.000001786 -0.000000975 20 6 -0.000000251 -0.000000490 -0.000000318 21 6 -0.000000125 -0.000000718 -0.000000315 22 6 -0.000000021 -0.000001184 -0.000000621 23 6 -0.000000397 -0.000001299 -0.000000721 24 6 -0.000000517 -0.000001117 -0.000000652 25 6 -0.000000280 -0.000000782 -0.000000569 26 6 0.000000004 0.000000552 0.000000296 27 6 0.000000098 0.000000312 -0.000000120 28 6 -0.000000743 0.000000728 0.000000581 29 6 0.000000092 0.000000956 0.000000178 30 6 0.000000295 0.000001100 0.000000487 31 6 -0.000000080 0.000001016 0.000000608 32 1 0.000001017 -0.000001106 0.000000169 33 1 0.000000951 0.000000316 0.000000713 34 1 -0.000000162 -0.000000188 -0.000000137 35 1 -0.000000020 0.000000986 0.000000400 36 1 -0.000000034 0.000000241 0.000000082 37 1 0.000000045 -0.000000557 -0.000000125 38 1 -0.000000098 -0.000001244 -0.000000511 39 1 -0.000000639 -0.000001312 -0.000000949 40 1 -0.000000496 -0.000000593 -0.000000591 41 1 -0.000000313 0.000000092 -0.000000198 42 1 -0.000000095 0.000001101 0.000000446 43 1 0.000000254 0.000001432 0.000000756 44 1 0.000000598 0.000000484 0.000000490 45 1 0.000000475 0.000000090 0.000000391 46 1 -0.000000723 0.000000516 -0.000000264 47 1 -0.000000747 0.000001015 -0.000000084 48 1 -0.000000641 0.000000960 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002045 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000109 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= 6.37D-11 DEPred=-4.51D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00231 0.00248 0.00307 0.00414 0.00721 Eigenvalues --- 0.00866 0.01024 0.01469 0.01564 0.01649 Eigenvalues --- 0.01822 0.01908 0.02041 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02225 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02272 Eigenvalues --- 0.02294 0.02297 0.02305 0.02357 0.02503 Eigenvalues --- 0.02523 0.02538 0.02917 0.03243 0.04389 Eigenvalues --- 0.04733 0.04978 0.05198 0.05473 0.05534 Eigenvalues --- 0.05618 0.06013 0.06744 0.06909 0.07285 Eigenvalues --- 0.07430 0.08445 0.08550 0.09539 0.12760 Eigenvalues --- 0.15362 0.15756 0.15849 0.15977 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16022 0.16091 0.16275 0.17314 0.17700 Eigenvalues --- 0.18799 0.19457 0.21297 0.22028 0.22272 Eigenvalues --- 0.22746 0.23087 0.23343 0.23426 0.23716 Eigenvalues --- 0.24156 0.24562 0.24830 0.24980 0.25000 Eigenvalues --- 0.25228 0.25709 0.25818 0.26089 0.27308 Eigenvalues --- 0.27870 0.29529 0.29725 0.30259 0.31254 Eigenvalues --- 0.32168 0.33071 0.34124 0.34563 0.34662 Eigenvalues --- 0.34718 0.34871 0.34958 0.35154 0.35502 Eigenvalues --- 0.35539 0.35572 0.35597 0.35635 0.35666 Eigenvalues --- 0.35807 0.35971 0.36035 0.36321 0.36387 Eigenvalues --- 0.38824 0.40629 0.40858 0.42562 0.42769 Eigenvalues --- 0.43351 0.43767 0.46088 0.46209 0.46915 Eigenvalues --- 0.47088 0.47283 0.47523 0.47750 0.47865 Eigenvalues --- 0.48417 0.48656 0.50217 0.51486 0.52291 Eigenvalues --- 0.52856 0.53177 0.54014 0.56368 0.60058 Eigenvalues --- 0.65446 0.67072 1.30712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.37897693D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48546 0.51454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65927 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 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 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 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 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.571502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926464 6.673663 2 9 0 -1.989269 10.819206 2.821677 3 9 0 2.367761 9.376074 -0.054734 4 8 0 1.084469 8.418416 4.470018 5 7 0 1.125822 11.197527 5.089251 6 7 0 2.143241 10.918532 5.935578 7 7 0 2.702124 12.623074 4.566786 8 7 0 -0.492352 7.381514 6.489983 9 7 0 3.769317 4.254648 11.990067 10 6 0 3.060270 11.796639 5.583615 11 6 0 1.480224 12.213059 4.284101 12 6 0 -0.101837 10.427962 5.115917 13 6 0 -0.055082 9.191362 4.179726 14 6 0 -1.351193 8.339267 4.373893 15 6 0 -1.368952 7.117932 3.443992 16 6 0 -1.478356 7.879584 5.803361 17 6 0 -2.193846 7.228701 8.034177 18 6 0 -0.874537 7.012740 7.765496 19 6 0 2.985396 4.722462 11.278590 20 6 0 0.121016 6.429809 8.682264 21 6 0 -0.114453 6.371366 10.060181 22 6 0 0.818231 5.810042 10.914148 23 6 0 2.013889 5.301818 10.397230 24 6 0 2.264397 5.361820 9.023748 25 6 0 1.322462 5.922322 8.177964 26 6 0 0.069846 9.649358 2.730012 27 6 0 1.179023 9.294917 1.966269 28 6 0 1.283492 9.734331 0.658429 29 6 0 0.320699 10.524804 0.057912 30 6 0 -0.791109 10.885649 0.808378 31 6 0 -0.892901 10.445720 2.114699 32 1 0 4.018808 11.848033 6.080861 33 1 0 0.825190 12.618333 3.526544 34 1 0 0.912722 7.973424 5.322997 35 1 0 -2.207696 8.974780 4.140685 36 1 0 -2.744109 7.002922 8.934793 37 1 0 -1.027527 6.782161 10.475302 38 1 0 0.628904 5.770843 11.980400 39 1 0 3.191656 4.967605 8.624582 40 1 0 1.511213 5.963480 7.112513 41 1 0 1.954037 8.677481 2.399002 42 1 0 0.441073 10.847313 -0.969034 43 1 0 -1.579577 11.502597 0.394519 44 1 0 -0.929766 11.081055 4.841394 45 1 0 -0.240017 10.104699 6.146906 46 1 0 -0.486826 6.499188 3.616906 47 1 0 -2.259936 6.514099 3.627461 48 1 0 -1.377244 7.427877 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917669 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647819 4.234228 4.799721 0.000000 5 N 5.481976 3.871538 5.596489 2.847563 0.000000 6 N 5.977037 5.175315 6.189784 3.085360 1.352498 7 N 7.665610 5.320575 5.658025 4.506142 2.188581 8 N 2.551363 5.245470 7.415647 2.764379 4.375213 9 N 9.342028 12.661521 13.163229 9.005360 10.139669 10 C 7.254509 5.837938 6.174923 4.068940 2.084567 11 C 6.630326 4.014834 5.259438 3.819752 1.343568 12 C 4.117855 2.996499 5.825891 2.421318 1.449167 13 C 4.045182 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994430 5.875229 2.438843 3.849284 15 C 3.697801 3.804142 5.594936 2.960281 5.057061 16 C 1.734572 4.218158 7.165848 2.938744 4.277901 17 C 1.718390 6.332751 9.531524 4.986583 5.953517 18 C 2.540040 6.338230 8.789416 4.083357 5.355013 19 C 8.187417 11.551491 12.267102 7.976857 9.148355 20 C 3.984812 7.620144 9.490177 4.756660 6.053967 21 C 4.699690 8.700239 10.839795 6.072706 7.038484 22 C 6.072296 9.922795 11.637611 6.957105 7.940341 23 C 6.758200 10.190969 11.223561 6.760832 7.982649 24 C 6.291554 9.292062 9.926920 5.609943 7.129662 25 C 4.977349 7.977271 8.988791 4.476158 6.116094 26 C 5.273565 2.370001 3.620760 2.360572 3.012959 27 C 6.427564 3.618461 2.346089 2.654422 3.657290 28 C 7.590275 4.070328 1.346323 4.037259 4.668832 29 C 7.835901 3.614004 2.350049 4.948423 5.139567 30 C 6.923952 2.343795 3.605861 4.797149 4.700826 31 C 5.610588 1.356957 4.059864 3.683406 3.672658 32 H 8.042779 6.912145 6.817775 4.792435 3.126631 33 H 6.810486 3.413924 5.071225 4.312386 2.133336 34 H 4.118822 4.772486 5.744959 0.977286 3.239581 35 H 2.847527 2.278025 6.220722 3.355049 4.117368 36 H 2.453645 7.245964 10.610120 6.049451 6.881807 37 H 4.423400 8.706357 11.363891 6.572770 7.289850 38 H 6.768925 10.780677 12.683286 7.976403 8.785428 39 H 7.115218 9.734317 9.769540 5.797304 7.455076 40 H 4.919296 7.364966 7.984291 3.632025 5.624710 41 H 6.569805 4.507250 2.584573 2.261055 3.778097 42 H 8.867506 4.502982 2.590871 5.991393 6.106910 43 H 7.360173 2.554598 4.506152 5.763594 5.427040 44 H 4.183798 2.295728 6.144323 3.359272 2.073750 45 H 3.538229 3.824598 6.766959 2.722089 2.044118 46 H 4.193702 4.642444 5.468645 2.623015 5.181006 47 H 3.433632 4.388222 6.570010 3.939717 5.961097 48 H 4.592899 3.472090 4.882127 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445696 6.432520 0.000000 9 N 9.149225 11.237195 7.628240 0.000000 10 C 1.317532 1.358383 5.738986 9.921039 0.000000 11 C 2.200630 1.319493 5.665757 11.311860 2.087747 12 C 2.439852 3.603090 3.364730 10.017464 3.477202 13 C 3.301327 4.419123 2.967161 9.999930 4.296951 14 C 4.615467 5.900643 2.476436 10.045389 5.733921 15 C 5.743523 6.938365 3.180560 10.374758 6.788688 16 C 4.729551 6.442533 1.300663 8.885581 5.999228 17 C 6.068715 8.067998 2.302818 7.749411 7.380858 18 C 5.264105 7.382418 1.381663 6.857073 6.567268 19 C 8.224858 10.370546 6.488147 1.157403 9.081979 20 C 5.637581 7.871202 2.467400 5.383584 6.858842 21 C 6.541121 8.786032 3.729548 4.825828 7.717001 22 C 7.255238 9.500287 4.874463 3.505105 8.323501 23 C 7.174298 9.384484 5.086547 2.591375 8.151596 24 C 6.358342 8.531232 4.254268 3.505662 7.339947 25 C 5.537517 7.735901 2.876122 4.827045 6.652686 26 C 4.023111 4.375570 4.426801 11.337442 4.657950 27 C 4.395595 4.489894 5.188313 11.514793 4.783606 28 C 5.476295 5.062866 6.534248 12.830132 5.627389 29 C 6.166331 5.513970 7.205057 13.913452 6.297317 30 C 5.907595 5.417283 6.681979 13.776713 6.202089 31 C 4.903144 4.865985 5.356575 12.553427 5.430094 32 H 2.098292 2.150992 6.361426 9.624991 1.081060 33 H 3.229555 2.145928 6.159721 12.257664 3.146792 34 H 3.250091 5.039153 1.920012 8.151028 4.392819 35 H 5.092197 6.131716 3.316640 10.936962 6.147878 36 H 6.943593 8.962536 3.345271 7.701456 8.240202 37 H 6.911761 9.106983 4.065514 5.629614 8.110714 38 H 8.082808 10.305968 5.830622 3.487281 9.118148 39 H 6.613883 8.678223 4.894424 3.488337 7.476661 40 H 5.131976 7.228360 2.532319 5.640006 6.225983 41 H 4.191119 4.563620 4.939683 10.716586 4.592892 42 H 7.111689 6.237867 8.277679 14.915721 7.120296 43 H 6.701034 6.082455 7.437746 14.683330 6.967163 44 H 3.266041 3.955232 4.073791 10.944621 4.121085 45 H 2.527232 4.182724 2.756286 9.189145 3.751246 46 H 5.641285 6.969480 3.005512 9.657253 6.671793 47 H 6.641868 7.926156 3.474305 10.554155 7.748313 48 H 6.090549 6.952415 4.187079 11.338836 6.994813 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390975 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897788 3.918828 2.562552 1.535152 0.000000 16 C 5.462633 2.976847 2.526394 1.506937 2.481674 17 C 7.239179 4.809161 4.825262 3.916773 4.665032 18 C 6.686430 4.391023 4.275003 3.672853 4.350967 19 C 10.358450 8.947753 8.922412 8.919761 9.277906 20 C 7.391703 5.362251 5.284888 4.937155 5.489354 21 C 8.368482 6.395458 6.521937 6.142967 6.775330 22 C 9.240909 7.469350 7.586069 7.340185 7.892881 23 C 9.242316 7.658063 7.620141 7.538598 7.942883 24 C 8.367715 6.821730 6.596205 6.599912 6.886133 25 C 7.400030 5.630769 5.345107 5.240326 5.575275 26 C 3.313144 2.515600 1.525463 2.537328 2.998003 27 C 3.738799 3.583947 2.536361 3.621037 3.662664 28 C 4.396396 4.719053 3.806065 4.763659 4.651921 29 C 4.696315 5.076546 4.348405 5.118543 5.091879 30 C 4.359085 4.386281 3.844259 4.417086 4.634226 31 C 3.668994 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221953 6.637928 7.639037 33 H 1.080374 2.860631 3.598007 4.874941 5.922456 34 H 4.401803 2.664014 1.930566 2.481925 3.077103 35 H 4.909967 2.738149 2.163835 1.091724 2.153313 36 H 8.162075 5.770296 5.884794 4.952560 5.661553 37 H 8.608975 6.547655 6.810593 6.305279 7.047598 38 H 10.072731 8.327296 8.545074 8.269011 8.869968 39 H 8.617737 7.278278 6.938168 7.076294 7.229216 40 H 6.859893 5.149751 4.633977 4.619283 4.804806 41 H 4.034652 3.830461 2.733424 3.865116 3.816602 42 H 5.526348 6.123499 5.431213 6.168418 6.054690 43 H 4.999599 5.062624 4.689743 5.088637 5.344992 44 H 2.720306 1.089660 2.184906 2.813104 4.225158 45 H 3.297644 1.089280 2.176737 2.737707 4.183421 46 H 6.079701 4.222620 2.784057 2.169344 1.091279 47 H 6.848220 4.710756 3.511996 2.171224 1.091846 48 H 5.883999 4.244485 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717570 3.027143 2.500934 3.716512 1.399113 22 C 5.973060 4.402207 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452128 2.418944 25 C 4.161033 3.753895 2.487156 3.717377 1.398332 26 C 3.869691 6.254443 5.761920 10.288485 6.767379 27 C 4.877306 7.243274 6.561744 10.530415 7.377860 28 C 6.126845 8.530635 7.910408 11.866050 8.755179 29 C 6.576015 8.989329 8.553948 12.910127 9.549257 30 C 5.870144 8.219071 7.962906 12.722901 9.093105 31 C 4.531450 6.861624 6.611898 11.479275 7.764565 32 H 6.785603 7.984407 7.082576 8.880208 7.163605 33 H 5.739858 7.647318 7.230523 11.274107 8.085490 34 H 2.440657 4.189973 3.175375 7.094633 3.780770 35 H 2.120351 4.267115 4.331994 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820230 2.742041 2.723898 4.581614 2.158307 38 H 6.858800 5.066156 4.644142 2.672956 3.401453 39 H 6.184490 5.870670 4.631903 2.673274 3.401499 40 H 3.784554 4.022153 2.686844 4.590156 2.148075 41 H 4.899757 7.145565 6.290584 9.775119 6.920359 42 H 7.639173 10.054600 9.629476 13.928089 10.619055 43 H 6.510918 8.775415 8.659516 13.611474 9.864681 44 H 3.387588 5.160659 5.010450 9.858889 6.122950 45 H 2.569562 3.956086 3.547205 8.105921 4.479197 46 H 2.769334 4.791492 4.198197 8.597353 5.102170 47 H 2.685137 4.464770 4.392187 9.447923 5.588119 48 H 3.436934 5.698766 5.407204 10.257748 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031848 9.070860 9.025887 7.925285 6.718633 27 C 8.702393 9.609321 9.366053 8.152012 7.069663 28 C 10.082497 10.990736 10.724966 9.489973 8.430679 29 C 10.839086 11.846280 11.706748 10.527135 9.387311 30 C 10.316612 11.422712 11.445229 10.360555 9.133050 31 C 8.963092 10.091965 10.173960 9.140542 7.882395 32 H 7.931754 8.370286 8.093434 7.335495 6.839750 33 H 9.088231 10.046371 10.106964 9.216699 8.168204 34 H 5.105154 5.995841 5.839340 4.726844 3.539173 35 H 6.797049 8.065457 8.393854 7.543037 6.170830 36 H 2.929241 4.246300 5.260325 5.271267 4.275218 37 H 1.083874 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263806 9.056487 8.681609 7.414660 6.433210 42 H 11.915801 12.912256 12.744341 11.544298 10.425928 43 H 11.040886 12.199068 12.305157 11.267159 10.007164 44 H 7.076839 8.229059 8.540023 7.772027 6.543528 45 H 5.409924 6.503120 6.798016 6.086313 4.904979 46 H 6.455292 7.444987 7.325303 6.172258 4.940602 47 H 6.782578 7.941449 8.097220 7.135632 5.821586 48 H 7.837338 8.942410 8.944928 7.837992 6.554853 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626425 5.613612 6.430588 7.190470 7.201428 33 H 3.165410 3.688462 4.093116 4.082742 3.605974 34 H 3.200432 3.617304 4.999646 5.880574 5.636123 35 H 2.762653 4.037380 4.989131 5.046225 4.094192 36 H 7.308986 8.318927 9.601061 10.029742 9.215661 37 H 8.331541 9.142563 10.508431 11.151103 10.504472 38 H 10.046148 10.630359 12.013524 12.839035 12.368983 39 H 8.149262 8.192036 9.477466 10.607199 10.581999 40 H 5.905045 6.139435 7.478395 8.484715 8.322893 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987934 4.920302 4.975417 4.040127 45 H 3.460999 4.488557 5.708032 6.129170 5.423418 46 H 3.319644 3.649077 4.727871 5.433610 5.217419 47 H 4.007886 4.724293 5.633909 5.957105 5.405102 48 H 2.671975 3.194763 3.927398 4.236598 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466978 0.000000 33 H 3.108922 4.161381 0.000000 34 H 4.434602 5.023417 4.980972 0.000000 35 H 2.827891 7.126655 4.780277 3.483904 0.000000 36 H 7.860885 8.795287 8.574491 5.230617 5.211472 37 H 9.129045 8.392835 9.261679 5.632932 6.806449 38 H 11.022813 9.122951 10.880915 7.018043 8.931553 39 H 9.437792 7.382072 9.493355 5.012879 8.081819 40 H 7.130805 6.479221 7.590578 2.756889 5.632937 41 H 3.363414 5.279372 4.251584 3.182732 4.521268 42 H 3.383811 7.968855 4.847091 6.933350 6.052403 43 H 2.132495 7.987223 4.103335 6.554122 4.562691 44 H 2.799977 5.158771 2.678045 3.644732 2.561345 45 H 4.098932 4.602300 3.784087 2.559290 3.028762 46 H 4.242244 7.414982 6.258873 2.653838 3.060114 47 H 4.428868 8.596083 6.840312 3.882039 2.514176 48 H 3.069539 7.887999 5.750282 3.754823 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317014 0.000000 38 H 4.708604 2.455982 0.000000 39 H 6.282679 4.951696 4.298186 0.000000 40 H 4.744355 4.292294 4.950949 2.470224 0.000000 41 H 8.221514 8.815247 10.099886 7.352056 5.457021 42 H 11.091011 12.233359 13.910200 11.583356 9.503075 43 H 9.723143 11.144930 13.113468 11.541435 9.239386 44 H 6.056313 7.087381 9.032895 8.286911 6.107858 45 H 4.864547 5.513116 7.318947 6.656200 4.598794 46 H 5.799052 6.885494 8.468965 6.399515 4.061824 47 H 5.351743 6.963018 8.869578 7.555310 5.164333 48 H 6.691933 8.110873 9.929640 8.105637 5.719854 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478701 5.974522 4.513829 0.000000 45 H 4.571390 7.186930 6.069473 1.770137 0.000000 46 H 3.490854 6.387334 6.050784 4.763305 4.411522 47 H 4.893556 6.870222 5.983303 4.909182 4.829087 48 H 3.557941 5.131665 4.545017 4.417848 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522613447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3275 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2410 2207. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000001 0.000000728 0.000000262 2 9 0.000000341 0.000001124 0.000000657 3 9 -0.000000310 0.000000392 -0.000000107 4 8 -0.000000132 -0.000000082 -0.000000078 5 7 0.000000673 -0.000000218 0.000000477 6 7 0.000000745 -0.000000528 0.000000234 7 7 0.000001185 -0.000000469 0.000000476 8 7 -0.000000222 0.000000078 -0.000000188 9 7 -0.000000354 -0.000002186 -0.000001014 10 6 0.000000873 -0.000000787 0.000000279 11 6 0.000000799 -0.000000179 0.000000475 12 6 0.000000496 0.000000193 0.000000345 13 6 0.000000047 0.000000329 0.000000147 14 6 -0.000000148 0.000000695 0.000000156 15 6 -0.000000663 0.000000809 -0.000000076 16 6 -0.000000164 0.000000454 -0.000000033 17 6 -0.000000017 0.000000248 0.000000001 18 6 -0.000000266 -0.000000132 0.000000155 19 6 -0.000000763 -0.000001555 -0.000001270 20 6 -0.000000236 -0.000000480 -0.000000436 21 6 -0.000000062 -0.000000680 -0.000000282 22 6 -0.000000018 -0.000001135 -0.000000555 23 6 -0.000000277 -0.000001390 -0.000000638 24 6 -0.000000526 -0.000001194 -0.000000648 25 6 -0.000000393 -0.000000793 -0.000000535 26 6 0.000000007 0.000000585 0.000000186 27 6 -0.000000228 0.000000391 0.000000140 28 6 -0.000000192 0.000000574 0.000000136 29 6 -0.000000044 0.000000981 0.000000305 30 6 0.000000097 0.000001135 0.000000599 31 6 0.000000280 0.000000857 0.000000449 32 1 0.000000982 -0.000001120 0.000000193 33 1 0.000000935 0.000000218 0.000000638 34 1 -0.000000144 -0.000000103 -0.000000198 35 1 -0.000000004 0.000000932 0.000000386 36 1 -0.000000039 0.000000253 0.000000072 37 1 0.000000060 -0.000000466 -0.000000143 38 1 -0.000000060 -0.000001186 -0.000000549 39 1 -0.000000677 -0.000001374 -0.000000955 40 1 -0.000000529 -0.000000652 -0.000000595 41 1 -0.000000292 0.000000101 -0.000000158 42 1 -0.000000052 0.000001102 0.000000384 43 1 0.000000267 0.000001419 0.000000727 44 1 0.000000653 0.000000446 0.000000596 45 1 0.000000498 0.000000059 0.000000322 46 1 -0.000000753 0.000000558 -0.000000263 47 1 -0.000000742 0.000001048 -0.000000074 48 1 -0.000000638 0.000001000 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002186 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 0.000000319 RMS 0.000000060 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= 6.37D-12 DEPred=-4.57D-11 R=-1.39D-01 Trust test=-1.39D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00233 0.00299 0.00389 0.00415 0.00653 Eigenvalues --- 0.00867 0.01015 0.01440 0.01597 0.01641 Eigenvalues --- 0.01822 0.01909 0.02052 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02214 0.02223 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02265 0.02271 Eigenvalues --- 0.02290 0.02297 0.02308 0.02350 0.02512 Eigenvalues --- 0.02529 0.02541 0.02911 0.03241 0.04395 Eigenvalues --- 0.04721 0.04915 0.05182 0.05468 0.05528 Eigenvalues --- 0.05622 0.06017 0.06731 0.06752 0.07103 Eigenvalues --- 0.07544 0.08416 0.08559 0.09550 0.12796 Eigenvalues --- 0.15259 0.15758 0.15839 0.15980 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16021 0.16089 0.16273 0.17270 0.17532 Eigenvalues --- 0.18801 0.19436 0.21284 0.22028 0.22237 Eigenvalues --- 0.22957 0.23263 0.23359 0.23423 0.23745 Eigenvalues --- 0.24145 0.24612 0.24853 0.24977 0.25003 Eigenvalues --- 0.25239 0.25715 0.25802 0.26123 0.27207 Eigenvalues --- 0.27787 0.29493 0.29636 0.30243 0.31189 Eigenvalues --- 0.32106 0.33075 0.34115 0.34556 0.34653 Eigenvalues --- 0.34715 0.34850 0.34949 0.35149 0.35502 Eigenvalues --- 0.35536 0.35573 0.35595 0.35628 0.35665 Eigenvalues --- 0.35806 0.35970 0.36030 0.36320 0.36376 Eigenvalues --- 0.38778 0.40606 0.40895 0.42572 0.42764 Eigenvalues --- 0.43335 0.43656 0.46100 0.46260 0.46917 Eigenvalues --- 0.47079 0.47279 0.47530 0.47781 0.47879 Eigenvalues --- 0.48382 0.48658 0.50210 0.51554 0.52274 Eigenvalues --- 0.52879 0.53223 0.54019 0.56398 0.60070 Eigenvalues --- 0.65283 0.67058 1.30605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.42594149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32581814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86277 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 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-3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01162 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000025 0.000004 NO Predicted change in Energy=-1.748449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926485 6.673671 2 9 0 -1.989278 10.819193 2.821667 3 9 0 2.367771 9.376083 -0.054727 4 8 0 1.084472 8.418430 4.470025 5 7 0 1.125810 11.197534 5.089255 6 7 0 2.143215 10.918553 5.935603 7 7 0 2.702119 12.623077 4.566798 8 7 0 -0.492352 7.381509 6.489980 9 7 0 3.769314 4.254622 11.990052 10 6 0 3.060248 11.796659 5.583646 11 6 0 1.480225 12.213057 4.284097 12 6 0 -0.101848 10.427970 5.115913 13 6 0 -0.055083 9.191366 4.179726 14 6 0 -1.351190 8.339264 4.373891 15 6 0 -1.368937 7.117925 3.443994 16 6 0 -1.478354 7.879585 5.803361 17 6 0 -2.193839 7.228722 8.034185 18 6 0 -0.874533 7.012746 7.765497 19 6 0 2.985395 4.722441 11.278577 20 6 0 0.121019 6.429808 8.682262 21 6 0 -0.114432 6.371397 10.060183 22 6 0 0.818251 5.810067 10.914147 23 6 0 2.013889 5.301804 10.397220 24 6 0 2.264379 5.361775 9.023734 25 6 0 1.322446 5.922284 8.177954 26 6 0 0.069846 9.649359 2.730011 27 6 0 1.179027 9.294924 1.966272 28 6 0 1.283498 9.734335 0.658431 29 6 0 0.320701 10.524799 0.057910 30 6 0 -0.791113 10.885638 0.808371 31 6 0 -0.892905 10.445712 2.114693 32 1 0 4.018777 11.848061 6.080909 33 1 0 0.825203 12.618318 3.526522 34 1 0 0.912722 7.973433 5.323001 35 1 0 -2.207696 8.974770 4.140677 36 1 0 -2.744098 7.002952 8.934805 37 1 0 -1.027490 6.782223 10.475309 38 1 0 0.628939 5.770893 11.980402 39 1 0 3.191622 4.967529 8.624562 40 1 0 1.511181 5.963418 7.112499 41 1 0 1.954044 8.677494 2.399010 42 1 0 0.441076 10.847306 -0.969037 43 1 0 -1.579584 11.502580 0.394507 44 1 0 -0.929777 11.081060 4.841383 45 1 0 -0.240035 10.104709 6.146901 46 1 0 -0.486807 6.499187 3.616914 47 1 0 -2.259917 6.514087 3.627461 48 1 0 -1.377227 7.427867 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917658 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647814 4.234228 4.799722 0.000000 5 N 5.481955 3.871546 5.596490 2.847556 0.000000 6 N 5.977006 5.175323 6.189806 3.085365 1.352497 7 N 7.665589 5.320591 5.658026 4.506130 2.188581 8 N 2.551363 5.245471 7.415646 2.764380 4.375216 9 N 9.342027 12.661527 13.163221 9.005359 10.139682 10 C 7.254480 5.837951 6.174946 4.068940 2.084567 11 C 6.630310 4.014848 5.259425 3.819736 1.343569 12 C 4.117838 2.996500 5.825890 2.421317 1.449167 13 C 4.045175 2.869713 4.882103 1.407228 2.499292 14 C 2.847114 2.994428 5.875229 2.438844 3.849283 15 C 3.697815 3.804142 5.594936 2.960281 5.057059 16 C 1.734571 4.218155 7.165848 2.938744 4.277897 17 C 1.718390 6.332746 9.531523 4.986578 5.953499 18 C 2.540040 6.338229 8.789414 4.083355 5.355006 19 C 8.187415 11.551497 12.267095 7.976856 9.148365 20 C 3.984812 7.620145 9.490174 4.756658 6.053966 21 C 4.699691 8.700233 10.839782 6.072692 7.038460 22 C 6.072297 9.922791 11.637597 6.957093 7.940325 23 C 6.758199 10.190973 11.223555 6.760830 7.982657 24 C 6.291552 9.292074 9.926923 5.609954 7.129695 25 C 4.977347 7.977283 8.988797 4.476172 6.116125 26 C 5.273560 2.370001 3.620760 2.360572 3.012962 27 C 6.427561 3.618460 2.346089 2.654422 3.657291 28 C 7.590273 4.070328 1.346323 4.037260 4.668835 29 C 7.835898 3.614004 2.350049 4.948423 5.139572 30 C 6.923947 2.343795 3.605862 4.797149 4.700834 31 C 5.610581 1.356957 4.059864 3.683406 3.672664 32 H 8.042745 6.912159 6.817809 4.792438 3.126631 33 H 6.810477 3.413939 5.071188 4.312363 2.133336 34 H 4.118816 4.772486 5.744959 0.977286 3.239579 35 H 2.847527 2.278023 6.220720 3.355049 4.117371 36 H 2.453645 7.245957 10.610119 6.049445 6.881785 37 H 4.423402 8.706342 11.363871 6.572747 7.289805 38 H 6.768927 10.780669 12.683267 7.976386 8.785398 39 H 7.115216 9.734335 9.769551 5.797325 7.455128 40 H 4.919292 7.364985 7.984307 3.632056 5.624766 41 H 6.569804 4.507250 2.584574 2.261055 3.778094 42 H 8.867504 4.502982 2.590871 5.991393 6.106916 43 H 7.360167 2.554598 4.506152 5.763594 5.427049 44 H 4.183785 2.295728 6.144319 3.359271 2.073751 45 H 3.538205 3.824594 6.766959 2.722090 2.044117 46 H 4.193715 4.642443 5.468646 2.623015 5.181002 47 H 3.433654 4.388221 6.570010 3.939718 5.961096 48 H 4.592911 3.472090 4.882126 3.366828 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432519 0.000000 9 N 9.149237 11.237200 7.628238 0.000000 10 C 1.317533 1.358382 5.738985 9.921045 0.000000 11 C 2.200629 1.319493 5.665759 11.311868 2.087747 12 C 2.439851 3.603090 3.364739 10.017480 3.477202 13 C 3.301332 4.419121 2.967163 9.999933 4.296955 14 C 4.615468 5.900643 2.476435 10.045386 5.733922 15 C 5.743527 6.938363 3.180551 10.374740 6.788691 16 C 4.729543 6.442528 1.300664 8.885580 5.999220 17 C 6.068685 8.067977 2.302818 7.749410 7.380827 18 C 5.264090 7.382407 1.381663 6.857072 6.567252 19 C 8.224867 10.370549 6.488145 1.157403 9.081982 20 C 5.637574 7.871194 2.467399 5.383584 6.858831 21 C 6.541082 8.785997 3.729545 4.825828 7.716958 22 C 7.255209 9.500258 4.874460 3.505105 8.323465 23 C 7.174303 9.384484 5.086546 2.591374 8.151596 24 C 6.358381 8.531260 4.254269 3.505661 7.339982 25 C 5.537554 7.735928 2.876123 4.827044 6.652719 26 C 4.023125 4.375574 4.426802 11.337443 4.657964 27 C 4.395613 4.489894 5.188313 11.514790 4.783624 28 C 5.476316 5.062870 6.534247 12.830128 5.627412 29 C 6.166350 5.513982 7.205057 13.913449 6.297340 30 C 5.907611 5.417300 6.681980 13.776714 6.202111 31 C 4.903158 4.865998 5.356576 12.553430 5.430111 32 H 2.098292 2.150993 6.361423 9.624995 1.081060 33 H 3.229555 2.145928 6.159723 12.257673 3.146792 34 H 3.250096 5.039144 1.920012 8.151027 4.392818 35 H 5.092198 6.131722 3.316641 10.936962 6.147881 36 H 6.943556 8.962509 3.345271 7.701455 8.240165 37 H 6.911695 9.106924 4.065510 5.629614 8.110644 38 H 8.082761 10.305922 5.830619 3.487281 9.118092 39 H 6.613950 8.678276 4.894426 3.488336 7.476726 40 H 5.132048 7.228415 2.532323 5.640006 6.226049 41 H 4.191137 4.563612 4.939682 10.716580 4.592906 42 H 7.111710 6.237880 8.277679 14.915718 7.120322 43 H 6.701049 6.082475 7.437747 14.683333 6.967185 44 H 3.266038 3.955235 4.073805 10.944642 4.121083 45 H 2.527226 4.182723 2.756299 9.189168 3.751242 46 H 5.641288 6.969473 3.005500 9.657230 6.671794 47 H 6.641869 7.926154 3.474294 10.554134 7.748314 48 H 6.090555 6.952415 4.187071 11.338818 6.994820 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390970 1.551715 0.000000 14 C 4.799088 2.544434 1.563225 0.000000 15 C 5.897784 3.918829 2.562551 1.535152 0.000000 16 C 5.462630 2.976847 2.526393 1.506937 2.481675 17 C 7.239164 4.809150 4.825257 3.916773 4.665039 18 C 6.686424 4.391024 4.275002 3.672852 4.350963 19 C 10.358456 8.947768 8.922415 8.919757 9.277889 20 C 7.391702 5.362258 5.284888 4.937153 5.489346 21 C 8.368458 6.395448 6.521927 6.142963 6.775326 22 C 9.240890 7.469346 7.586061 7.340181 7.892874 23 C 9.242321 7.658076 7.620143 7.538595 7.942868 24 C 8.367743 6.821761 6.596218 6.599911 6.886112 25 C 7.400057 5.630800 5.345121 5.240326 5.575255 26 C 3.313140 2.515600 1.525463 2.537328 2.998003 27 C 3.738787 3.583946 2.536361 3.621037 3.662664 28 C 4.396387 4.719053 3.806065 4.763659 4.651921 29 C 4.696314 5.076546 4.348405 5.118542 5.091879 30 C 4.359092 4.386281 3.844259 4.417085 4.634226 31 C 3.669001 3.103773 2.557281 3.122678 3.614943 32 H 3.131454 4.464015 5.221959 6.637929 7.639041 33 H 1.080374 2.860631 3.597996 4.874938 5.922447 34 H 4.401794 2.664017 1.930566 2.481923 3.077097 35 H 4.909973 2.738151 2.163835 1.091723 2.153313 36 H 8.162057 5.770283 5.884788 4.952561 5.661562 37 H 8.608932 6.547626 6.810574 6.305273 7.047600 38 H 10.072700 8.327282 8.545061 8.269006 8.869964 39 H 8.617783 7.278322 6.938189 7.076295 7.229190 40 H 6.859942 5.149800 4.634004 4.619284 4.804778 41 H 4.034633 3.830460 2.733424 3.865116 3.816601 42 H 5.526348 6.123498 5.431213 6.168417 6.054690 43 H 4.999611 5.062624 4.689743 5.088637 5.344992 44 H 2.720311 1.089660 2.184907 2.813109 4.225162 45 H 3.297645 1.089280 2.176737 2.737705 4.183420 46 H 6.079692 4.222620 2.784056 2.169344 1.091279 47 H 6.848218 4.710757 3.511996 2.171224 1.091846 48 H 5.883996 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717569 3.027146 2.500934 3.716512 1.399113 22 C 5.973059 4.402209 3.771730 2.451989 2.418992 23 C 6.320148 5.196337 4.265709 1.433971 2.792209 24 C 5.542403 4.933599 3.763195 2.452127 2.418944 25 C 4.161034 3.753892 2.487156 3.717376 1.398332 26 C 3.869690 6.254440 5.761918 10.288485 6.767379 27 C 4.877305 7.243271 6.561741 10.530412 7.377857 28 C 6.126845 8.530634 7.910406 11.866045 8.755176 29 C 6.576014 8.989327 8.553946 12.910125 9.549255 30 C 5.870143 8.219067 7.962905 12.722901 9.093105 31 C 4.531448 6.861620 6.611896 11.479277 7.764565 32 H 6.785593 7.984370 7.082555 8.880208 7.163589 33 H 5.739857 7.647312 7.230522 11.274114 8.085491 34 H 2.440656 4.189968 3.175372 7.094632 3.780768 35 H 2.120351 4.267116 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597051 2.932775 37 H 4.820227 2.742046 2.723898 4.581614 2.158307 38 H 6.858798 5.066159 4.644142 2.672955 3.401453 39 H 6.184491 5.870667 4.631903 2.673274 3.401499 40 H 3.784556 4.022148 2.686843 4.590156 2.148075 41 H 4.899757 7.145563 6.290581 9.775113 6.920356 42 H 7.639172 10.054598 9.629474 13.928086 10.619053 43 H 6.510916 8.775411 8.659514 13.611476 9.864681 44 H 3.387592 5.160654 5.010456 9.858908 6.122962 45 H 2.569558 3.956070 3.547207 8.105942 4.479208 46 H 2.769334 4.791498 4.198192 8.597330 5.102158 47 H 2.685138 4.464782 4.392185 9.447902 5.588109 48 H 3.436934 5.698772 5.407201 10.257730 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031838 9.070852 9.025887 7.925295 6.718644 27 C 8.702381 9.609310 9.366050 8.152019 7.069672 28 C 10.082485 10.990725 10.724963 9.489979 8.430687 29 C 10.839076 11.846271 11.706746 10.527141 9.387319 30 C 10.316603 11.422704 11.445229 10.360564 9.133059 31 C 8.963084 10.091959 10.173962 9.140552 7.882405 32 H 7.931701 8.370240 8.093430 7.335532 6.839783 33 H 9.088215 10.046359 10.106970 9.216722 8.168227 34 H 5.105141 5.995831 5.839339 4.726855 3.539187 35 H 6.797048 8.065457 8.393855 7.543039 6.170833 36 H 2.929247 4.246304 5.260324 5.271263 4.275213 37 H 1.083875 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082824 41 H 8.263792 9.056474 8.681603 7.414666 6.433218 42 H 11.915790 12.912246 12.744338 11.544304 10.425934 43 H 11.040879 12.199062 12.305159 11.267168 10.007173 44 H 7.076835 8.229060 8.540041 7.772060 6.543560 45 H 5.409914 6.503118 6.798035 6.086352 4.905018 46 H 6.455286 7.444976 7.325283 6.172231 4.940577 47 H 6.782579 7.941445 8.097202 7.135603 5.821558 48 H 7.837333 8.942402 8.944913 7.837972 6.554835 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626443 5.613637 6.430619 7.190501 7.201454 33 H 3.165393 3.688430 4.093084 4.082721 3.605967 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762652 4.037379 4.989129 5.046223 4.094190 36 H 7.308982 8.318924 9.601060 10.029739 9.215657 37 H 8.331522 9.142543 10.508412 11.151085 10.504455 38 H 10.046135 10.630343 12.013507 12.839021 12.368971 39 H 8.149279 8.192051 9.477479 10.607213 10.582014 40 H 5.905066 6.139455 7.478412 8.484732 8.322910 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987931 4.920299 4.975413 4.040124 45 H 3.460999 4.488558 5.708033 6.129169 5.423416 46 H 3.319645 3.649077 4.727873 5.433611 5.217419 47 H 4.007885 4.724293 5.633909 5.957105 5.405101 48 H 2.671975 3.194762 3.927398 4.236598 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466998 0.000000 33 H 3.108918 4.161381 0.000000 34 H 4.434602 5.023419 4.980959 0.000000 35 H 2.827889 7.126659 4.780283 3.483903 0.000000 36 H 7.860880 8.795242 8.574483 5.230611 5.211473 37 H 9.129029 8.392751 9.261648 5.632911 6.806447 38 H 11.022801 9.122883 10.880893 7.018027 8.931552 39 H 9.437809 7.382145 9.493393 5.012898 8.081822 40 H 7.130824 6.479292 7.590618 2.756922 5.632941 41 H 3.363414 5.279394 4.251548 3.182731 4.521267 42 H 3.383811 7.968889 4.847070 6.933350 6.052401 43 H 2.132495 7.987250 4.103339 6.554122 4.562689 44 H 2.799975 5.158769 2.678054 3.644736 2.561352 45 H 4.098930 4.602293 3.784092 2.559296 3.028760 46 H 4.242244 7.414985 6.258858 2.653830 3.060114 47 H 4.428867 8.596085 6.840307 3.882034 2.514176 48 H 3.069539 7.888009 5.750271 3.754817 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708611 2.455983 0.000000 39 H 6.282673 4.951696 4.298186 0.000000 40 H 4.744348 4.292294 4.950949 2.470225 0.000000 41 H 8.221511 8.815226 10.099867 7.352070 5.457043 42 H 11.091009 12.233342 13.910185 11.583368 9.503090 43 H 9.723138 11.144915 13.113457 11.541451 9.239402 44 H 6.056305 7.087360 9.032888 8.286955 6.107905 45 H 4.864528 5.513086 7.318935 6.656252 4.598850 46 H 5.799060 6.885494 8.468957 6.399481 4.061788 47 H 5.351758 6.963031 8.869580 7.555272 5.164292 48 H 6.691941 8.110873 9.929635 8.105611 5.719830 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478698 5.974517 4.513826 0.000000 45 H 4.571391 7.186929 6.069470 1.770137 0.000000 46 H 3.490854 6.387335 6.050785 4.763308 4.411521 47 H 4.893556 6.870222 5.983302 4.909188 4.829086 48 H 3.557939 5.131665 4.545017 4.417851 4.744985 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 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 3121.4523622343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3275 3014. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000345 0.000000760 0.000000378 2 9 0.000000482 0.000001125 0.000000585 3 9 -0.000000108 0.000000310 -0.000000242 4 8 0.000000091 -0.000000221 -0.000000129 5 7 0.000000655 0.000000339 0.000000151 6 7 0.000000840 -0.000000556 0.000000605 7 7 0.000000967 -0.000000207 0.000000628 8 7 -0.000000507 0.000000409 -0.000000336 9 7 -0.000000551 -0.000002033 -0.000001198 10 6 0.000001022 -0.000001150 -0.000000073 11 6 0.000000740 -0.000000492 0.000000589 12 6 0.000000554 -0.000000149 0.000000278 13 6 -0.000000383 0.000000561 0.000000151 14 6 -0.000000158 0.000000734 0.000000173 15 6 -0.000000701 0.000000903 0.000000008 16 6 0.000000689 0.000000063 0.000000274 17 6 -0.000000223 0.000000221 -0.000000084 18 6 -0.000000118 -0.000000054 -0.000000137 19 6 -0.000000313 -0.000001861 -0.000000855 20 6 -0.000000258 -0.000000491 -0.000000316 21 6 -0.000000160 -0.000000695 -0.000000310 22 6 -0.000000137 -0.000001142 -0.000000571 23 6 -0.000000393 -0.000001305 -0.000000720 24 6 -0.000000495 -0.000001105 -0.000000778 25 6 -0.000000304 -0.000000770 -0.000000615 26 6 0.000000041 0.000000526 0.000000301 27 6 0.000000080 0.000000326 -0.000000154 28 6 -0.000000682 0.000000723 0.000000495 29 6 0.000000095 0.000000924 0.000000240 30 6 0.000000297 0.000001108 0.000000451 31 6 -0.000000082 0.000001026 0.000000581 32 1 0.000001020 -0.000001126 0.000000169 33 1 0.000000962 0.000000285 0.000000740 34 1 -0.000000196 -0.000000187 -0.000000115 35 1 -0.000000020 0.000000985 0.000000380 36 1 -0.000000045 0.000000237 0.000000089 37 1 0.000000047 -0.000000559 -0.000000145 38 1 -0.000000100 -0.000001253 -0.000000497 39 1 -0.000000625 -0.000001312 -0.000000950 40 1 -0.000000508 -0.000000585 -0.000000569 41 1 -0.000000307 0.000000086 -0.000000182 42 1 -0.000000088 0.000001099 0.000000447 43 1 0.000000259 0.000001433 0.000000758 44 1 0.000000614 0.000000473 0.000000515 45 1 0.000000475 0.000000076 0.000000379 46 1 -0.000000733 0.000000524 -0.000000261 47 1 -0.000000751 0.000001024 -0.000000081 48 1 -0.000000643 0.000000974 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 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 0.000000460 RMS 0.000000103 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= -1.73D-11 DEPred=-1.75D-11 R= 9.88D-01 Trust test= 9.88D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00232 0.00250 0.00307 0.00414 0.00722 Eigenvalues --- 0.00864 0.01025 0.01482 0.01565 0.01648 Eigenvalues --- 0.01822 0.01908 0.02038 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02225 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02294 0.02298 0.02305 0.02358 0.02505 Eigenvalues --- 0.02524 0.02539 0.02917 0.03244 0.04391 Eigenvalues --- 0.04736 0.04978 0.05197 0.05466 0.05533 Eigenvalues --- 0.05618 0.06013 0.06744 0.06905 0.07289 Eigenvalues --- 0.07449 0.08446 0.08550 0.09536 0.12758 Eigenvalues --- 0.15339 0.15776 0.15852 0.15979 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16011 Eigenvalues --- 0.16022 0.16088 0.16287 0.17318 0.17670 Eigenvalues --- 0.18801 0.19463 0.21284 0.22027 0.22288 Eigenvalues --- 0.22778 0.23087 0.23352 0.23438 0.23714 Eigenvalues --- 0.24151 0.24567 0.24834 0.24978 0.25000 Eigenvalues --- 0.25219 0.25713 0.25826 0.26145 0.27392 Eigenvalues --- 0.27833 0.29535 0.29786 0.30267 0.31202 Eigenvalues --- 0.32157 0.33070 0.34118 0.34558 0.34665 Eigenvalues --- 0.34720 0.34851 0.34956 0.35140 0.35502 Eigenvalues --- 0.35538 0.35573 0.35597 0.35634 0.35665 Eigenvalues --- 0.35807 0.35967 0.36037 0.36320 0.36397 Eigenvalues --- 0.38845 0.40616 0.40744 0.42563 0.42772 Eigenvalues --- 0.43366 0.43802 0.46099 0.46298 0.46914 Eigenvalues --- 0.47081 0.47284 0.47522 0.47799 0.47822 Eigenvalues --- 0.48444 0.48656 0.50231 0.51577 0.52281 Eigenvalues --- 0.52909 0.53159 0.54014 0.56494 0.60084 Eigenvalues --- 0.65713 0.67109 1.30606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.35283479D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33060 0.66940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27786 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86277 -0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 0.00000 1.98331 A40 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 0.00000 -0.00000 0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 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D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.930514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926470 6.673665 2 9 0 -1.989272 10.819202 2.821674 3 9 0 2.367765 9.376078 -0.054731 4 8 0 1.084470 8.418420 4.470020 5 7 0 1.125817 11.197529 5.089253 6 7 0 2.143232 10.918538 5.935587 7 7 0 2.702122 12.623074 4.566791 8 7 0 -0.492352 7.381513 6.489982 9 7 0 3.769317 4.254641 11.990062 10 6 0 3.060262 11.796644 5.583625 11 6 0 1.480224 12.213058 4.284100 12 6 0 -0.101841 10.427964 5.115915 13 6 0 -0.055082 9.191363 4.179726 14 6 0 -1.351192 8.339266 4.373892 15 6 0 -1.368947 7.117930 3.443992 16 6 0 -1.478355 7.879584 5.803361 17 6 0 -2.193844 7.228707 8.034179 18 6 0 -0.874535 7.012742 7.765496 19 6 0 2.985396 4.722456 11.278585 20 6 0 0.121017 6.429809 8.682263 21 6 0 -0.114445 6.371378 10.060182 22 6 0 0.818239 5.810052 10.914147 23 6 0 2.013889 5.301814 10.397227 24 6 0 2.264391 5.361804 9.023743 25 6 0 1.322456 5.922308 8.177961 26 6 0 0.069846 9.649358 2.730011 27 6 0 1.179025 9.294920 1.966270 28 6 0 1.283495 9.734333 0.658430 29 6 0 0.320700 10.524803 0.057912 30 6 0 -0.791110 10.885646 0.808376 31 6 0 -0.892902 10.445717 2.114697 32 1 0 4.018797 11.848040 6.080877 33 1 0 0.825194 12.618328 3.526538 34 1 0 0.912722 7.973427 5.322998 35 1 0 -2.207696 8.974777 4.140682 36 1 0 -2.744105 7.002931 8.934797 37 1 0 -1.027514 6.782185 10.475305 38 1 0 0.628918 5.770863 11.980401 39 1 0 3.191644 4.967577 8.624575 40 1 0 1.511201 5.963457 7.112508 41 1 0 1.954039 8.677485 2.399005 42 1 0 0.441075 10.847312 -0.969035 43 1 0 -1.579579 11.502592 0.394515 44 1 0 -0.929770 11.081056 4.841390 45 1 0 -0.240024 10.104702 6.146904 46 1 0 -0.486820 6.499188 3.616908 47 1 0 -2.259930 6.514095 3.627461 48 1 0 -1.377239 7.427874 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917666 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647817 4.234228 4.799721 0.000000 5 N 5.481969 3.871541 5.596489 2.847561 0.000000 6 N 5.977026 5.175318 6.189791 3.085361 1.352498 7 N 7.665603 5.320580 5.658025 4.506138 2.188581 8 N 2.551363 5.245470 7.415647 2.764379 4.375213 9 N 9.342027 12.661522 13.163225 9.005359 10.139672 10 C 7.254499 5.837942 6.174929 4.068939 2.084567 11 C 6.630320 4.014839 5.259433 3.819747 1.343568 12 C 4.117849 2.996499 5.825891 2.421318 1.449167 13 C 4.045180 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994430 5.875229 2.438843 3.849283 15 C 3.697805 3.804142 5.594937 2.960281 5.057060 16 C 1.734571 4.218157 7.165848 2.938744 4.277899 17 C 1.718390 6.332750 9.531524 4.986581 5.953510 18 C 2.540040 6.338230 8.789415 4.083356 5.355010 19 C 8.187416 11.551493 12.267099 7.976856 9.148357 20 C 3.984812 7.620144 9.490176 4.756660 6.053965 21 C 4.699691 8.700237 10.839790 6.072701 7.038474 22 C 6.072296 9.922793 11.637605 6.957100 7.940334 23 C 6.758200 10.190970 11.223559 6.760831 7.982650 24 C 6.291554 9.292066 9.926921 5.609947 7.129673 25 C 4.977348 7.977275 8.988793 4.476163 6.116105 26 C 5.273564 2.370001 3.620760 2.360572 3.012960 27 C 6.427563 3.618460 2.346089 2.654422 3.657291 28 C 7.590274 4.070328 1.346323 4.037259 4.668833 29 C 7.835901 3.614004 2.350049 4.948423 5.139569 30 C 6.923950 2.343795 3.605862 4.797149 4.700829 31 C 5.610586 1.356957 4.059864 3.683406 3.672660 32 H 8.042767 6.912150 6.817785 4.792435 3.126631 33 H 6.810483 3.413929 5.071213 4.312379 2.133336 34 H 4.118820 4.772487 5.744959 0.977286 3.239580 35 H 2.847527 2.278025 6.220722 3.355049 4.117369 36 H 2.453645 7.245962 10.610120 6.049449 6.881799 37 H 4.423401 8.706351 11.363884 6.572761 7.289832 38 H 6.768926 10.780673 12.683278 7.976397 8.785415 39 H 7.115217 9.734324 9.769544 5.797312 7.455094 40 H 4.919294 7.364973 7.984297 3.632037 5.624730 41 H 6.569805 4.507250 2.584573 2.261055 3.778096 42 H 8.867506 4.502982 2.590871 5.991393 6.106912 43 H 7.360171 2.554598 4.506152 5.763594 5.427043 44 H 4.183794 2.295728 6.144321 3.359272 2.073750 45 H 3.538221 3.824596 6.766959 2.722089 2.044118 46 H 4.193706 4.642444 5.468646 2.623015 5.181005 47 H 3.433639 4.388223 6.570011 3.939717 5.961097 48 H 4.592902 3.472090 4.882128 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432519 0.000000 9 N 9.149227 11.237194 7.628239 0.000000 10 C 1.317532 1.358382 5.738984 9.921038 0.000000 11 C 2.200630 1.319493 5.665757 11.311861 2.087747 12 C 2.439852 3.603090 3.364732 10.017469 3.477202 13 C 3.301328 4.419122 2.967161 9.999931 4.296952 14 C 4.615467 5.900642 2.476436 10.045388 5.733921 15 C 5.743524 6.938364 3.180558 10.374752 6.788689 16 C 4.729548 6.442531 1.300663 8.885581 5.999224 17 C 6.068704 8.067990 2.302818 7.749410 7.380847 18 C 5.264099 7.382414 1.381663 6.857072 6.567261 19 C 8.224859 10.370545 6.488146 1.157403 9.081978 20 C 5.637577 7.871198 2.467400 5.383584 6.858837 21 C 6.541105 8.786018 3.729547 4.825828 7.716984 22 C 7.255226 9.500275 4.874462 3.505105 8.323486 23 C 7.174298 9.384482 5.086546 2.591374 8.151594 24 C 6.358355 8.531241 4.254268 3.505661 7.339958 25 C 5.537529 7.735910 2.876122 4.827044 6.652697 26 C 4.023116 4.375571 4.426801 11.337442 4.657954 27 C 4.395601 4.489893 5.188313 11.514792 4.783611 28 C 5.476302 5.062866 6.534248 12.830130 5.627396 29 C 6.166337 5.513973 7.205057 13.913450 6.297324 30 C 5.907600 5.417288 6.681980 13.776713 6.202096 31 C 4.903149 4.865989 5.356576 12.553427 5.430099 32 H 2.098292 2.150992 6.361423 9.624989 1.081060 33 H 3.229555 2.145928 6.159721 12.257665 3.146792 34 H 3.250092 5.039149 1.920012 8.151027 4.392818 35 H 5.092197 6.131718 3.316641 10.936962 6.147878 36 H 6.943580 8.962527 3.345271 7.701455 8.240189 37 H 6.911735 9.106960 4.065513 5.629613 8.110687 38 H 8.082789 10.305949 5.830621 3.487281 9.118125 39 H 6.613906 8.678241 4.894425 3.488336 7.476683 40 H 5.132002 7.228380 2.532321 5.640006 6.226006 41 H 4.191125 4.563617 4.939683 10.716584 4.592896 42 H 7.111696 6.237871 8.277679 14.915720 7.120304 43 H 6.701039 6.082461 7.437746 14.683330 6.967170 44 H 3.266040 3.955233 4.073795 10.944627 4.121084 45 H 2.527230 4.182724 2.756290 9.189152 3.751245 46 H 5.641286 6.969478 3.005508 9.657246 6.671793 47 H 6.641868 7.926155 3.474302 10.554148 7.748313 48 H 6.090551 6.952415 4.187077 11.338830 6.994815 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897787 3.918828 2.562552 1.535152 0.000000 16 C 5.462632 2.976847 2.526393 1.506937 2.481674 17 C 7.239173 4.809157 4.825260 3.916773 4.665034 18 C 6.686427 4.391023 4.275003 3.672853 4.350966 19 C 10.358450 8.947757 8.922413 8.919759 9.277901 20 C 7.391702 5.362252 5.284888 4.937154 5.489352 21 C 8.368472 6.395453 6.521933 6.142966 6.775329 22 C 9.240900 7.469347 7.586065 7.340184 7.892879 23 C 9.242316 7.658066 7.620142 7.538597 7.942879 24 C 8.367724 6.821741 6.596210 6.599912 6.886126 25 C 7.400039 5.630780 5.345112 5.240326 5.575269 26 C 3.313143 2.515600 1.525463 2.537328 2.998004 27 C 3.738795 3.583946 2.536361 3.621038 3.662664 28 C 4.396392 4.719053 3.806065 4.763659 4.651922 29 C 4.696314 5.076546 4.348405 5.118543 5.091880 30 C 4.359087 4.386281 3.844259 4.417086 4.634227 31 C 3.668996 3.103772 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221954 6.637928 7.639038 33 H 1.080374 2.860631 3.598004 4.874940 5.922453 34 H 4.401800 2.664015 1.930566 2.481924 3.077101 35 H 4.909969 2.738149 2.163835 1.091724 2.153313 36 H 8.162068 5.770292 5.884792 4.952560 5.661556 37 H 8.608958 6.547643 6.810586 6.305277 7.047599 38 H 10.072717 8.327290 8.545069 8.269009 8.869967 39 H 8.617753 7.278294 6.938176 7.076295 7.229207 40 H 6.859910 5.149769 4.633987 4.619284 4.804797 41 H 4.034645 3.830460 2.733424 3.865117 3.816602 42 H 5.526348 6.123498 5.431213 6.168418 6.054691 43 H 4.999603 5.062623 4.689743 5.088637 5.344992 44 H 2.720307 1.089660 2.184906 2.813106 4.225159 45 H 3.297644 1.089280 2.176737 2.737706 4.183421 46 H 6.079698 4.222620 2.784057 2.169344 1.091279 47 H 6.848220 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027144 2.500934 3.716512 1.399113 22 C 5.973060 4.402208 3.771730 2.451989 2.418992 23 C 6.320148 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933601 3.763195 2.452127 2.418944 25 C 4.161033 3.753894 2.487156 3.717376 1.398332 26 C 3.869691 6.254442 5.761919 10.288484 6.767379 27 C 4.877306 7.243273 6.561743 10.530414 7.377859 28 C 6.126845 8.530635 7.910408 11.866048 8.755178 29 C 6.576015 8.989329 8.553948 12.910126 9.549256 30 C 5.870144 8.219070 7.962906 12.722900 9.093105 31 C 4.531450 6.861623 6.611897 11.479275 7.764565 32 H 6.785599 7.984394 7.082567 8.880205 7.163598 33 H 5.739857 7.647316 7.230522 11.274108 8.085490 34 H 2.440657 4.189972 3.175374 7.094632 3.780769 35 H 2.120351 4.267115 4.331995 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820229 2.742043 2.723898 4.581614 2.158307 38 H 6.858799 5.066158 4.644142 2.672956 3.401453 39 H 6.184490 5.870669 4.631903 2.673274 3.401499 40 H 3.784555 4.022151 2.686844 4.590156 2.148075 41 H 4.899757 7.145564 6.290583 9.775117 6.920358 42 H 7.639173 10.054599 9.629475 13.928088 10.619055 43 H 6.510918 8.775414 8.659515 13.611474 9.864681 44 H 3.387589 5.160657 5.010452 9.858895 6.122954 45 H 2.569560 3.956080 3.547205 8.105927 4.479200 46 H 2.769334 4.791494 4.198196 8.597346 5.102167 47 H 2.685137 4.464774 4.392187 9.447916 5.588116 48 H 3.436934 5.698768 5.407203 10.257742 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031844 9.070857 9.025887 7.925289 6.718637 27 C 8.702389 9.609317 9.366051 8.152014 7.069666 28 C 10.082492 10.990732 10.724965 9.489975 8.430682 29 C 10.839082 11.846277 11.706748 10.527137 9.387314 30 C 10.316609 11.422709 11.445229 10.360558 9.133054 31 C 8.963089 10.091963 10.173960 9.140546 7.882399 32 H 7.931733 8.370267 8.093430 7.335507 6.839760 33 H 9.088224 10.046365 10.106965 9.216707 8.168212 34 H 5.105149 5.995837 5.839339 4.726848 3.539178 35 H 6.797048 8.065457 8.393854 7.543037 6.170831 36 H 2.929244 4.246302 5.260324 5.271266 4.275216 37 H 1.083875 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263801 9.056482 8.681607 7.414662 6.433213 42 H 11.915797 12.912252 12.744340 11.544301 10.425930 43 H 11.040883 12.199066 12.305158 11.267163 10.007168 44 H 7.076837 8.229058 8.540029 7.772038 6.543539 45 H 5.409919 6.503118 6.798022 6.086327 4.904993 46 H 6.455291 7.444984 7.325297 6.172250 4.940594 47 H 6.782579 7.941448 8.097215 7.135623 5.821576 48 H 7.837337 8.942408 8.944924 7.837986 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626430 5.613619 6.430597 7.190479 7.201436 33 H 3.165405 3.688452 4.093106 4.082735 3.605972 34 H 3.200432 3.617303 4.999646 5.880574 5.636123 35 H 2.762653 4.037381 4.989131 5.046225 4.094192 36 H 7.308985 8.318926 9.601061 10.029741 9.215660 37 H 8.331534 9.142555 10.508424 11.151096 10.504466 38 H 10.046143 10.630353 12.013517 12.839030 12.368978 39 H 8.149268 8.192042 9.477471 10.607205 10.582005 40 H 5.905053 6.139442 7.478402 8.484722 8.322900 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987933 4.920301 4.975415 4.040126 45 H 3.460999 4.488557 5.708032 6.129170 5.423417 46 H 3.319644 3.649077 4.727872 5.433611 5.217419 47 H 4.007886 4.724294 5.633910 5.957106 5.405103 48 H 2.671976 3.194764 3.927399 4.236599 3.850431 31 32 33 34 35 31 C 0.000000 32 H 6.466984 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023416 4.980968 0.000000 35 H 2.827891 7.126656 4.780279 3.483903 0.000000 36 H 7.860883 8.795271 8.574488 5.230615 5.211472 37 H 9.129039 8.392803 9.261666 5.632924 6.806448 38 H 11.022808 9.122924 10.880905 7.018037 8.931552 39 H 9.437798 7.382097 9.493369 5.012886 8.081820 40 H 7.130812 6.479246 7.590593 2.756901 5.632939 41 H 3.363414 5.279378 4.251572 3.182731 4.521269 42 H 3.383811 7.968865 4.847084 6.933350 6.052404 43 H 2.132495 7.987231 4.103336 6.554122 4.562691 44 H 2.799976 5.158770 2.678048 3.644733 2.561347 45 H 4.098931 4.602298 3.784088 2.559292 3.028761 46 H 4.242244 7.414982 6.258868 2.653836 3.060114 47 H 4.428868 8.596083 6.840310 3.882038 2.514176 48 H 3.069540 7.888002 5.750280 3.754821 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317020 0.000000 38 H 4.708607 2.455982 0.000000 39 H 6.282676 4.951696 4.298186 0.000000 40 H 4.744352 4.292294 4.950949 2.470224 0.000000 41 H 8.221513 8.815240 10.099879 7.352061 5.457030 42 H 11.091011 12.233353 13.910194 11.583361 9.503081 43 H 9.723141 11.144925 13.113463 11.541441 9.239393 44 H 6.056310 7.087372 9.032891 8.286927 6.107875 45 H 4.864540 5.513104 7.318941 6.656218 4.598814 46 H 5.799055 6.885495 8.468963 6.399504 4.061812 47 H 5.351748 6.963023 8.869579 7.555297 5.164319 48 H 6.691936 8.110873 9.929639 8.105629 5.719846 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478700 5.974520 4.513828 0.000000 45 H 4.571391 7.186929 6.069472 1.770137 0.000000 46 H 3.490854 6.387335 6.050785 4.763305 4.411522 47 H 4.893557 6.870223 5.983303 4.909184 4.829087 48 H 3.557942 5.131666 4.545017 4.417849 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523512021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3163 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2043 1001. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000099 0.000000738 0.000000292 2 9 0.000000360 0.000001115 0.000000650 3 9 -0.000000306 0.000000388 -0.000000104 4 8 -0.000000087 -0.000000070 -0.000000115 5 7 0.000000681 -0.000000110 0.000000387 6 7 0.000000743 -0.000000581 0.000000289 7 7 0.000001081 -0.000000504 0.000000468 8 7 -0.000000252 0.000000092 -0.000000172 9 7 -0.000000572 -0.000002053 -0.000001214 10 6 0.000000913 -0.000000755 0.000000246 11 6 0.000000852 -0.000000192 0.000000503 12 6 0.000000529 0.000000176 0.000000356 13 6 -0.000000028 0.000000315 0.000000188 14 6 -0.000000156 0.000000705 0.000000140 15 6 -0.000000663 0.000000824 -0.000000063 16 6 0.000000002 0.000000362 0.000000107 17 6 -0.000000056 0.000000252 0.000000017 18 6 -0.000000195 -0.000000084 -0.000000042 19 6 -0.000000129 -0.000001936 -0.000000690 20 6 -0.000000236 -0.000000499 -0.000000355 21 6 -0.000000117 -0.000000642 -0.000000365 22 6 -0.000000321 -0.000001003 -0.000000473 23 6 -0.000000437 -0.000001294 -0.000000804 24 6 -0.000000489 -0.000001164 -0.000000972 25 6 -0.000000454 -0.000000758 -0.000000584 26 6 0.000000029 0.000000564 0.000000217 27 6 -0.000000133 0.000000373 0.000000037 28 6 -0.000000275 0.000000612 0.000000158 29 6 -0.000000011 0.000000951 0.000000331 30 6 0.000000155 0.000001122 0.000000544 31 6 0.000000152 0.000000933 0.000000450 32 1 0.000000990 -0.000001129 0.000000196 33 1 0.000000946 0.000000212 0.000000663 34 1 -0.000000178 -0.000000131 -0.000000155 35 1 -0.000000008 0.000000947 0.000000369 36 1 -0.000000041 0.000000253 0.000000072 37 1 0.000000090 -0.000000491 -0.000000150 38 1 -0.000000043 -0.000001212 -0.000000480 39 1 -0.000000624 -0.000001391 -0.000000940 40 1 -0.000000527 -0.000000646 -0.000000562 41 1 -0.000000291 0.000000095 -0.000000149 42 1 -0.000000057 0.000001098 0.000000402 43 1 0.000000269 0.000001417 0.000000737 44 1 0.000000637 0.000000454 0.000000580 45 1 0.000000490 0.000000045 0.000000340 46 1 -0.000000746 0.000000550 -0.000000259 47 1 -0.000000745 0.000001047 -0.000000074 48 1 -0.000000639 0.000001002 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000295 RMS 0.000000048 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= -4.18D-11 DEPred=-3.93D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00383 0.00416 0.00637 Eigenvalues --- 0.00866 0.01013 0.01451 0.01597 0.01641 Eigenvalues --- 0.01822 0.01908 0.02050 0.02120 0.02125 Eigenvalues --- 0.02176 0.02189 0.02214 0.02223 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02265 0.02271 Eigenvalues --- 0.02289 0.02297 0.02307 0.02350 0.02512 Eigenvalues --- 0.02529 0.02543 0.02912 0.03241 0.04399 Eigenvalues --- 0.04725 0.04908 0.05179 0.05467 0.05529 Eigenvalues --- 0.05623 0.06015 0.06739 0.06768 0.07112 Eigenvalues --- 0.07578 0.08416 0.08559 0.09550 0.12805 Eigenvalues --- 0.15251 0.15788 0.15841 0.15983 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16010 Eigenvalues --- 0.16021 0.16090 0.16288 0.17265 0.17520 Eigenvalues --- 0.18803 0.19447 0.21275 0.22028 0.22256 Eigenvalues --- 0.22967 0.23269 0.23380 0.23444 0.23745 Eigenvalues --- 0.24143 0.24603 0.24843 0.24978 0.25003 Eigenvalues --- 0.25236 0.25728 0.25814 0.26181 0.27326 Eigenvalues --- 0.27751 0.29508 0.29663 0.30261 0.31136 Eigenvalues --- 0.32101 0.33070 0.34108 0.34552 0.34656 Eigenvalues --- 0.34717 0.34840 0.34949 0.35142 0.35498 Eigenvalues --- 0.35536 0.35572 0.35595 0.35628 0.35666 Eigenvalues --- 0.35806 0.35965 0.36030 0.36318 0.36383 Eigenvalues --- 0.38872 0.40579 0.41026 0.42552 0.42773 Eigenvalues --- 0.43347 0.43728 0.46095 0.46267 0.46930 Eigenvalues --- 0.47072 0.47278 0.47525 0.47807 0.47882 Eigenvalues --- 0.48403 0.48656 0.50246 0.51677 0.52286 Eigenvalues --- 0.52931 0.53216 0.54019 0.56528 0.60102 Eigenvalues --- 0.65587 0.67082 1.30628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.83559907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32456989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 -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 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.020749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978053 7.926486 6.673672 2 9 0 -1.989279 10.819191 2.821665 3 9 0 2.367774 9.376085 -0.054725 4 8 0 1.084472 8.418431 4.470026 5 7 0 1.125808 11.197535 5.089255 6 7 0 2.143211 10.918556 5.935606 7 7 0 2.702118 12.623078 4.566798 8 7 0 -0.492351 7.381509 6.489980 9 7 0 3.769315 4.254618 11.990050 10 6 0 3.060245 11.796661 5.583648 11 6 0 1.480224 12.213057 4.284096 12 6 0 -0.101850 10.427970 5.115912 13 6 0 -0.055084 9.191367 4.179726 14 6 0 -1.351190 8.339264 4.373891 15 6 0 -1.368936 7.117925 3.443995 16 6 0 -1.478354 7.879585 5.803361 17 6 0 -2.193838 7.228723 8.034186 18 6 0 -0.874532 7.012746 7.765497 19 6 0 2.985395 4.722438 11.278576 20 6 0 0.121020 6.429808 8.682262 21 6 0 -0.114428 6.371402 10.060184 22 6 0 0.818254 5.810071 10.914147 23 6 0 2.013889 5.301802 10.397220 24 6 0 2.264377 5.361769 9.023732 25 6 0 1.322443 5.922278 8.177952 26 6 0 0.069846 9.649359 2.730011 27 6 0 1.179029 9.294925 1.966273 28 6 0 1.283500 9.734336 0.658432 29 6 0 0.320702 10.524799 0.057910 30 6 0 -0.791112 10.885637 0.808370 31 6 0 -0.892905 10.445711 2.114692 32 1 0 4.018773 11.848064 6.080912 33 1 0 0.825204 12.618316 3.526520 34 1 0 0.912722 7.973434 5.323002 35 1 0 -2.207697 8.974770 4.140677 36 1 0 -2.744097 7.002954 8.934806 37 1 0 -1.027485 6.782232 10.475310 38 1 0 0.628945 5.770900 11.980403 39 1 0 3.191618 4.967519 8.624559 40 1 0 1.511177 5.963410 7.112497 41 1 0 1.954045 8.677496 2.399012 42 1 0 0.441078 10.847306 -0.969037 43 1 0 -1.579584 11.502578 0.394506 44 1 0 -0.929779 11.081060 4.841381 45 1 0 -0.240038 10.104710 6.146901 46 1 0 -0.486806 6.499188 3.616914 47 1 0 -2.259916 6.514086 3.627462 48 1 0 -1.377226 7.427866 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917659 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647813 4.234228 4.799722 0.000000 5 N 5.481953 3.871547 5.596489 2.847556 0.000000 6 N 5.977003 5.175324 6.189807 3.085366 1.352497 7 N 7.665587 5.320592 5.658023 4.506129 2.188581 8 N 2.551363 5.245472 7.415646 2.764379 4.375217 9 N 9.342027 12.661529 13.163219 9.005359 10.139684 10 C 7.254477 5.837952 6.174945 4.068939 2.084567 11 C 6.630308 4.014850 5.259422 3.819735 1.343569 12 C 4.117836 2.996500 5.825890 2.421318 1.449167 13 C 4.045174 2.869713 4.882103 1.407228 2.499292 14 C 2.847114 2.994428 5.875230 2.438844 3.849283 15 C 3.697816 3.804141 5.594937 2.960281 5.057059 16 C 1.734571 4.218155 7.165848 2.938744 4.277896 17 C 1.718390 6.332746 9.531523 4.986577 5.953497 18 C 2.540040 6.338230 8.789413 4.083354 5.355006 19 C 8.187416 11.551498 12.267094 7.976856 9.148368 20 C 3.984812 7.620146 9.490173 4.756658 6.053967 21 C 4.699691 8.700233 10.839780 6.072690 7.038457 22 C 6.072297 9.922791 11.637595 6.957091 7.940323 23 C 6.758200 10.190974 11.223554 6.760830 7.982659 24 C 6.291552 9.292076 9.926923 5.609956 7.129700 25 C 4.977346 7.977285 8.988797 4.476174 6.116130 26 C 5.273560 2.370001 3.620760 2.360572 3.012962 27 C 6.427561 3.618461 2.346089 2.654422 3.657291 28 C 7.590274 4.070328 1.346323 4.037259 4.668835 29 C 7.835899 3.614004 2.350049 4.948423 5.139572 30 C 6.923947 2.343795 3.605862 4.797149 4.700834 31 C 5.610581 1.356957 4.059864 3.683406 3.672665 32 H 8.042742 6.912160 6.817809 4.792438 3.126630 33 H 6.810477 3.413940 5.071183 4.312361 2.133336 34 H 4.118815 4.772486 5.744958 0.977286 3.239579 35 H 2.847527 2.278023 6.220722 3.355049 4.117370 36 H 2.453645 7.245957 10.610119 6.049444 6.881782 37 H 4.423403 8.706341 11.363868 6.572743 7.289798 38 H 6.768927 10.780668 12.683264 7.976383 8.785394 39 H 7.115215 9.734338 9.769552 5.797328 7.455136 40 H 4.919291 7.364988 7.984309 3.632061 5.624775 41 H 6.569804 4.507250 2.584573 2.261055 3.778093 42 H 8.867505 4.502982 2.590871 5.991393 6.106916 43 H 7.360168 2.554598 4.506152 5.763594 5.427050 44 H 4.183784 2.295728 6.144318 3.359271 2.073751 45 H 3.538202 3.824594 6.766959 2.722090 2.044117 46 H 4.193716 4.642442 5.468647 2.623015 5.181002 47 H 3.433655 4.388221 6.570012 3.939718 5.961096 48 H 4.592912 3.472089 4.882128 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432519 0.000000 9 N 9.149239 11.237201 7.628239 0.000000 10 C 1.317533 1.358382 5.738984 9.921047 0.000000 11 C 2.200629 1.319493 5.665759 11.311871 2.087747 12 C 2.439851 3.603090 3.364740 10.017483 3.477202 13 C 3.301333 4.419120 2.967163 9.999934 4.296955 14 C 4.615468 5.900642 2.476435 10.045386 5.733922 15 C 5.743527 6.938362 3.180550 10.374739 6.788691 16 C 4.729542 6.442527 1.300664 8.885580 5.999219 17 C 6.068682 8.067975 2.302818 7.749410 7.380824 18 C 5.264089 7.382406 1.381663 6.857072 6.567250 19 C 8.224870 10.370550 6.488146 1.157403 9.081984 20 C 5.637573 7.871194 2.467399 5.383584 6.858830 21 C 6.541078 8.785993 3.729545 4.825828 7.716953 22 C 7.255205 9.500255 4.874460 3.505105 8.323461 23 C 7.174305 9.384484 5.086546 2.591375 8.151596 24 C 6.358387 8.531265 4.254269 3.505662 7.339988 25 C 5.537560 7.735932 2.876124 4.827045 6.652724 26 C 4.023126 4.375574 4.426802 11.337444 4.657964 27 C 4.395615 4.489892 5.188313 11.514789 4.783623 28 C 5.476317 5.062868 6.534247 12.830127 5.627411 29 C 6.166352 5.513981 7.205057 13.913449 6.297341 30 C 5.907613 5.417300 6.681980 13.776715 6.202112 31 C 4.903159 4.865998 5.356577 12.553431 5.430112 32 H 2.098292 2.150993 6.361422 9.624997 1.081060 33 H 3.229555 2.145928 6.159723 12.257675 3.146792 34 H 3.250097 5.039144 1.920011 8.151028 4.392818 35 H 5.092198 6.131721 3.316642 10.936963 6.147881 36 H 6.943553 8.962507 3.345271 7.701455 8.240162 37 H 6.911686 9.106916 4.065509 5.629614 8.110634 38 H 8.082755 10.305916 5.830618 3.487281 9.118086 39 H 6.613960 8.678284 4.894426 3.488336 7.476736 40 H 5.132058 7.228423 2.532323 5.640007 6.226059 41 H 4.191138 4.563609 4.939682 10.716579 4.592905 42 H 7.111711 6.237879 8.277679 14.915718 7.120322 43 H 6.701050 6.082476 7.437747 14.683334 6.967186 44 H 3.266038 3.955235 4.073806 10.944646 4.121083 45 H 2.527225 4.182724 2.756300 9.189172 3.751242 46 H 5.641289 6.969472 3.005499 9.657228 6.671794 47 H 6.641869 7.926154 3.474294 10.554132 7.748314 48 H 6.090557 6.952415 4.187071 11.338817 6.994820 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390969 1.551715 0.000000 14 C 4.799087 2.544433 1.563225 0.000000 15 C 5.897783 3.918828 2.562551 1.535151 0.000000 16 C 5.462630 2.976846 2.526393 1.506937 2.481675 17 C 7.239163 4.809149 4.825256 3.916773 4.665039 18 C 6.686423 4.391024 4.275001 3.672852 4.350963 19 C 10.358458 8.947771 8.922416 8.919757 9.277888 20 C 7.391702 5.362259 5.284888 4.937153 5.489345 21 C 8.368455 6.395446 6.521925 6.142963 6.775326 22 C 9.240888 7.469345 7.586060 7.340181 7.892874 23 C 9.242322 7.658078 7.620144 7.538595 7.942867 24 C 8.367747 6.821766 6.596220 6.599911 6.886110 25 C 7.400061 5.630805 5.345123 5.240326 5.575253 26 C 3.313139 2.515600 1.525463 2.537328 2.998003 27 C 3.738785 3.583946 2.536362 3.621038 3.662665 28 C 4.396384 4.719052 3.806065 4.763659 4.651922 29 C 4.696312 5.076545 4.348405 5.118543 5.091880 30 C 4.359091 4.386281 3.844259 4.417085 4.634226 31 C 3.669000 3.103773 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221959 6.637929 7.639041 33 H 1.080374 2.860631 3.597995 4.874938 5.922446 34 H 4.401793 2.664018 1.930567 2.481923 3.077097 35 H 4.909972 2.738150 2.163835 1.091723 2.153313 36 H 8.162056 5.770282 5.884788 4.952561 5.661563 37 H 8.608925 6.547622 6.810571 6.305272 7.047601 38 H 10.072696 8.327280 8.545060 8.269005 8.869964 39 H 8.617790 7.278329 6.938192 7.076295 7.229187 40 H 6.859949 5.149807 4.634008 4.619285 4.804776 41 H 4.034630 3.830459 2.733424 3.865117 3.816603 42 H 5.526346 6.123498 5.431213 6.168418 6.054691 43 H 4.999611 5.062624 4.689743 5.088637 5.344992 44 H 2.720311 1.089660 2.184907 2.813109 4.225161 45 H 3.297646 1.089280 2.176737 2.737705 4.183420 46 H 6.079690 4.222620 2.784056 2.169344 1.091279 47 H 6.848217 4.710756 3.511996 2.171224 1.091846 48 H 5.883995 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717569 3.027146 2.500934 3.716512 1.399113 22 C 5.973059 4.402209 3.771730 2.451990 2.418992 23 C 6.320148 5.196337 4.265709 1.433972 2.792210 24 C 5.542402 4.933599 3.763194 2.452128 2.418944 25 C 4.161034 3.753891 2.487155 3.717377 1.398332 26 C 3.869690 6.254439 5.761918 10.288486 6.767378 27 C 4.877306 7.243271 6.561741 10.530412 7.377857 28 C 6.126845 8.530634 7.910406 11.866045 8.755176 29 C 6.576014 8.989327 8.553946 12.910125 9.549254 30 C 5.870143 8.219067 7.962905 12.722902 9.093105 31 C 4.531449 6.861620 6.611897 11.479278 7.764566 32 H 6.785592 7.984367 7.082553 8.880209 7.163588 33 H 5.739857 7.647312 7.230522 11.274116 8.085492 34 H 2.440655 4.189967 3.175371 7.094633 3.780767 35 H 2.120351 4.267116 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820226 2.742047 2.723898 4.581615 2.158307 38 H 6.858798 5.066160 4.644142 2.672956 3.401453 39 H 6.184491 5.870666 4.631903 2.673274 3.401499 40 H 3.784556 4.022147 2.686843 4.590156 2.148075 41 H 4.899757 7.145562 6.290581 9.775112 6.920355 42 H 7.639173 10.054598 9.629474 13.928086 10.619053 43 H 6.510917 8.775412 8.659515 13.611477 9.864681 44 H 3.387592 5.160654 5.010458 9.858912 6.122964 45 H 2.569558 3.956069 3.547207 8.105946 4.479210 46 H 2.769334 4.791499 4.198192 8.597329 5.102157 47 H 2.685138 4.464783 4.392185 9.447901 5.588109 48 H 3.436934 5.698772 5.407201 10.257729 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031837 9.070850 9.025887 7.925296 6.718645 27 C 8.702379 9.609308 9.366049 8.152019 7.069672 28 C 10.082483 10.990723 10.724962 9.489979 8.430687 29 C 10.839074 11.846269 11.706746 10.527142 9.387320 30 C 10.316602 11.422704 11.445230 10.360565 9.133060 31 C 8.963083 10.091958 10.173962 9.140554 7.882407 32 H 7.931695 8.370235 8.093430 7.335538 6.839788 33 H 9.088213 10.046357 10.106971 9.216726 8.168231 34 H 5.105139 5.995829 5.839338 4.726857 3.539188 35 H 6.797048 8.065457 8.393855 7.543039 6.170833 36 H 2.929248 4.246305 5.260324 5.271263 4.275212 37 H 1.083875 2.131766 3.383449 3.867965 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388192 2.140584 1.082824 41 H 8.263789 9.056471 8.681602 7.414666 6.433219 42 H 11.915789 12.912244 12.744337 11.544305 10.425935 43 H 11.040878 12.199062 12.305159 11.267170 10.007175 44 H 7.076834 8.229060 8.540044 7.772064 6.543565 45 H 5.409913 6.503118 6.798038 6.086357 4.905024 46 H 6.455286 7.444976 7.325281 6.172229 4.940575 47 H 6.782580 7.941445 8.097201 7.135600 5.821555 48 H 7.837333 8.942402 8.944912 7.837970 6.554834 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626444 5.613637 6.430619 7.190501 7.201455 33 H 3.165391 3.688427 4.093080 4.082718 3.605966 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762653 4.037380 4.989130 5.046224 4.094190 36 H 7.308982 8.318924 9.601060 10.029739 9.215657 37 H 8.331519 9.142540 10.508409 11.151083 10.504453 38 H 10.046133 10.630340 12.013504 12.839019 12.368970 39 H 8.149281 8.192053 9.477481 10.607214 10.582017 40 H 5.905070 6.139457 7.478414 8.484734 8.322913 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739872 3.987931 4.920298 4.975412 4.040123 45 H 3.460999 4.488558 5.708033 6.129169 5.423416 46 H 3.319644 3.649078 4.727873 5.433611 5.217419 47 H 4.007886 4.724294 5.633910 5.957106 5.405102 48 H 2.671975 3.194763 3.927399 4.236599 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466999 0.000000 33 H 3.108918 4.161381 0.000000 34 H 4.434602 5.023419 4.980958 0.000000 35 H 2.827889 7.126658 4.780283 3.483902 0.000000 36 H 7.860880 8.795238 8.574483 5.230610 5.211473 37 H 9.129026 8.392741 9.261643 5.632908 6.806446 38 H 11.022800 9.122875 10.880890 7.018025 8.931552 39 H 9.437812 7.382156 9.493399 5.012901 8.081823 40 H 7.130827 6.479302 7.590624 2.756926 5.632941 41 H 3.363414 5.279393 4.251544 3.182731 4.521268 42 H 3.383811 7.968890 4.847067 6.933350 6.052403 43 H 2.132495 7.987251 4.103338 6.554122 4.562690 44 H 2.799975 5.158769 2.678055 3.644737 2.561351 45 H 4.098930 4.602293 3.784092 2.559298 3.028759 46 H 4.242244 7.414985 6.258856 2.653830 3.060114 47 H 4.428867 8.596085 6.840306 3.882033 2.514176 48 H 3.069539 7.888010 5.750270 3.754817 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317031 0.000000 38 H 4.708612 2.455983 0.000000 39 H 6.282672 4.951696 4.298186 0.000000 40 H 4.744346 4.292294 4.950949 2.470225 0.000000 41 H 8.221511 8.815223 10.099864 7.352072 5.457045 42 H 11.091009 12.233339 13.910182 11.583370 9.503092 43 H 9.723139 11.144914 13.113456 11.541453 9.239405 44 H 6.056305 7.087357 9.032887 8.286962 6.107912 45 H 4.864526 5.513081 7.318933 6.656260 4.598859 46 H 5.799061 6.885495 8.468957 6.399478 4.061785 47 H 5.351759 6.963032 8.869581 7.555268 5.164287 48 H 6.691942 8.110874 9.929635 8.105609 5.719828 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478697 5.974516 4.513826 0.000000 45 H 4.571391 7.186929 6.069470 1.770137 0.000000 46 H 3.490855 6.387335 6.050784 4.763307 4.411521 47 H 4.893557 6.870223 5.983303 4.909187 4.829086 48 H 3.557941 5.131666 4.545017 4.417851 4.744985 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724514 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 3121.4523554669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000001 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2433 611. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000291 0.000000759 0.000000334 2 9 0.000000459 0.000001125 0.000000595 3 9 -0.000000154 0.000000325 -0.000000218 4 8 0.000000042 -0.000000195 -0.000000100 5 7 0.000000616 0.000000216 0.000000234 6 7 0.000000858 -0.000000557 0.000000495 7 7 0.000001021 -0.000000250 0.000000613 8 7 -0.000000486 0.000000338 -0.000000247 9 7 -0.000000489 -0.000002073 -0.000001138 10 6 0.000001004 -0.000001092 0.000000009 11 6 0.000000755 -0.000000414 0.000000565 12 6 0.000000520 -0.000000092 0.000000286 13 6 -0.000000270 0.000000542 0.000000132 14 6 -0.000000157 0.000000725 0.000000164 15 6 -0.000000687 0.000000877 -0.000000012 16 6 0.000000520 0.000000156 0.000000202 17 6 -0.000000151 0.000000207 -0.000000062 18 6 -0.000000114 -0.000000065 -0.000000110 19 6 -0.000000480 -0.000001757 -0.000001009 20 6 -0.000000262 -0.000000488 -0.000000345 21 6 -0.000000113 -0.000000718 -0.000000315 22 6 -0.000000061 -0.000001175 -0.000000580 23 6 -0.000000399 -0.000001302 -0.000000721 24 6 -0.000000508 -0.000001111 -0.000000699 25 6 -0.000000322 -0.000000769 -0.000000565 26 6 0.000000033 0.000000541 0.000000270 27 6 0.000000000 0.000000338 -0.000000078 28 6 -0.000000566 0.000000679 0.000000431 29 6 0.000000061 0.000000945 0.000000246 30 6 0.000000254 0.000001120 0.000000479 31 6 0.000000006 0.000000979 0.000000571 32 1 0.000001014 -0.000001128 0.000000164 33 1 0.000000946 0.000000277 0.000000721 34 1 -0.000000172 -0.000000177 -0.000000131 35 1 -0.000000027 0.000000971 0.000000385 36 1 -0.000000046 0.000000236 0.000000089 37 1 0.000000036 -0.000000547 -0.000000136 38 1 -0.000000093 -0.000001251 -0.000000519 39 1 -0.000000632 -0.000001312 -0.000000944 40 1 -0.000000504 -0.000000589 -0.000000572 41 1 -0.000000312 0.000000088 -0.000000181 42 1 -0.000000082 0.000001101 0.000000430 43 1 0.000000260 0.000001435 0.000000748 44 1 0.000000622 0.000000466 0.000000533 45 1 0.000000489 0.000000075 0.000000362 46 1 -0.000000744 0.000000533 -0.000000263 47 1 -0.000000752 0.000001027 -0.000000079 48 1 -0.000000642 0.000000979 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000091 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= 6.28D-11 DEPred=-1.02D-11 R=-6.15D+00 Trust test=-6.15D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00257 0.00308 0.00413 0.00709 Eigenvalues --- 0.00863 0.01023 0.01491 0.01565 0.01647 Eigenvalues --- 0.01822 0.01908 0.02037 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02293 0.02298 0.02304 0.02357 0.02506 Eigenvalues --- 0.02525 0.02538 0.02916 0.03246 0.04391 Eigenvalues --- 0.04739 0.04971 0.05197 0.05462 0.05533 Eigenvalues --- 0.05619 0.06011 0.06744 0.06904 0.07268 Eigenvalues --- 0.07466 0.08444 0.08550 0.09534 0.12764 Eigenvalues --- 0.15322 0.15796 0.15854 0.15981 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16022 0.16086 0.16298 0.17306 0.17666 Eigenvalues --- 0.18794 0.19473 0.21277 0.22027 0.22300 Eigenvalues --- 0.22816 0.23111 0.23356 0.23431 0.23717 Eigenvalues --- 0.24148 0.24569 0.24828 0.24978 0.24999 Eigenvalues --- 0.25214 0.25717 0.25830 0.26191 0.27430 Eigenvalues --- 0.27747 0.29535 0.29801 0.30274 0.31175 Eigenvalues --- 0.32154 0.33064 0.34107 0.34555 0.34670 Eigenvalues --- 0.34722 0.34836 0.34956 0.35134 0.35501 Eigenvalues --- 0.35537 0.35572 0.35595 0.35632 0.35669 Eigenvalues --- 0.35807 0.35964 0.36037 0.36317 0.36399 Eigenvalues --- 0.38899 0.40614 0.40825 0.42576 0.42774 Eigenvalues --- 0.43367 0.43814 0.46096 0.46308 0.46913 Eigenvalues --- 0.47073 0.47281 0.47506 0.47805 0.47854 Eigenvalues --- 0.48450 0.48655 0.50258 0.51737 0.52288 Eigenvalues --- 0.52988 0.53156 0.54014 0.56608 0.60107 Eigenvalues --- 0.66042 0.67117 1.30663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.00155872D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34315936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 R35 2.61455 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-0.00000 0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 -0.00387 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 0.000062 0.000004 NO Predicted change in Energy=-7.685541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926411 6.673645 2 9 0 -1.989256 10.819226 2.821691 3 9 0 2.367748 9.376063 -0.054744 4 8 0 1.084463 8.418392 4.470005 5 7 0 1.125843 11.197507 5.089251 6 7 0 2.143281 10.918489 5.935547 7 7 0 2.702136 12.623066 4.566787 8 7 0 -0.492353 7.381522 6.489986 9 7 0 3.769327 4.254706 11.990092 10 6 0 3.060303 11.796604 5.583586 11 6 0 1.480228 12.213061 4.284119 12 6 0 -0.101819 10.427950 5.115922 13 6 0 -0.055080 9.191353 4.179724 14 6 0 -1.351200 8.339274 4.373894 15 6 0 -1.368983 7.117947 3.443982 16 6 0 -1.478360 7.879575 5.803359 17 6 0 -2.193861 7.228652 8.034161 18 6 0 -0.874543 7.012725 7.765492 19 6 0 2.985403 4.722507 11.278609 20 6 0 0.121014 6.429809 8.682265 21 6 0 -0.114474 6.371339 10.060179 22 6 0 0.818212 5.810030 10.914151 23 6 0 2.013893 5.301848 10.397243 24 6 0 2.264420 5.361878 9.023766 25 6 0 1.322482 5.922365 8.177977 26 6 0 0.069846 9.649356 2.730012 27 6 0 1.179017 9.294908 1.966263 28 6 0 1.283485 9.734328 0.658424 29 6 0 0.320698 10.524813 0.057916 30 6 0 -0.791103 10.885666 0.808387 31 6 0 -0.892895 10.445731 2.114706 32 1 0 4.018852 11.847983 6.080812 33 1 0 0.825178 12.618357 3.526588 34 1 0 0.912720 7.973411 5.322991 35 1 0 -2.207697 8.974800 4.140700 36 1 0 -2.744128 7.002853 8.934768 37 1 0 -1.027567 6.782101 10.475292 38 1 0 0.628870 5.770810 11.980399 39 1 0 3.191697 4.967695 8.624608 40 1 0 1.511249 5.963542 7.112529 41 1 0 1.954026 8.677462 2.398990 42 1 0 0.441072 10.847326 -0.969030 43 1 0 -1.579567 11.502624 0.394534 44 1 0 -0.929745 11.081048 4.841407 45 1 0 -0.239997 10.104683 6.146910 46 1 0 -0.486861 6.499193 3.616880 47 1 0 -2.259971 6.514121 3.627456 48 1 0 -1.377286 7.427900 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917693 0.000000 3 F 8.714961 5.416649 0.000000 4 O 4.647828 4.234229 4.799719 0.000000 5 N 5.482019 3.871533 5.596487 2.847571 0.000000 6 N 5.977091 5.175309 6.189754 3.085352 1.352498 7 N 7.665653 5.320560 5.658038 4.506164 2.188581 8 N 2.551364 5.245467 7.415650 2.764376 4.375199 9 N 9.342028 12.661508 13.163236 9.005359 10.139631 10 C 7.254561 5.837926 6.174902 4.068946 2.084567 11 C 6.630361 4.014822 5.259466 3.819777 1.343568 12 C 4.117894 2.996500 5.825891 2.421321 1.449167 13 C 4.045198 2.869715 4.882103 1.407229 2.499294 14 C 2.847111 2.994431 5.875230 2.438842 3.849282 15 C 3.697773 3.804137 5.594938 2.960284 5.057063 16 C 1.734573 4.218164 7.165848 2.938744 4.277908 17 C 1.718390 6.332766 9.531528 4.986592 5.953549 18 C 2.540040 6.338234 8.789420 4.083362 5.355018 19 C 8.187416 11.551480 12.267109 7.976856 9.148320 20 C 3.984813 7.620142 9.490182 4.756662 6.053956 21 C 4.699689 8.700243 10.839808 6.072719 7.038495 22 C 6.072295 9.922794 11.637624 6.957116 7.940341 23 C 6.758201 10.190960 11.223568 6.760831 7.982620 24 C 6.291556 9.292048 9.926917 5.609930 7.129610 25 C 4.977351 7.977259 8.988787 4.476143 6.116047 26 C 5.273578 2.370001 3.620760 2.360571 3.012956 27 C 6.427570 3.618460 2.346089 2.654420 3.657289 28 C 7.590281 4.070327 1.346324 4.037257 4.668829 29 C 7.835910 3.614004 2.350049 4.948422 5.139563 30 C 6.923965 2.343795 3.605862 4.797149 4.700821 31 C 5.610604 1.356957 4.059864 3.683406 3.672653 32 H 8.042834 6.912133 6.817740 4.792435 3.126630 33 H 6.810511 3.413911 5.071285 4.312420 2.133337 34 H 4.118832 4.772487 5.744960 0.977286 3.239576 35 H 2.847528 2.278028 6.220728 3.355048 4.117361 36 H 2.453644 7.245982 10.610124 6.049461 6.881846 37 H 4.423398 8.706368 11.363910 6.572792 7.289886 38 H 6.768923 10.780679 12.683304 7.976420 8.785440 39 H 7.115220 9.734297 9.769531 5.797281 7.455003 40 H 4.919300 7.364951 7.984277 3.631992 5.624641 41 H 6.569809 4.507250 2.584573 2.261053 3.778097 42 H 8.867514 4.502982 2.590872 5.991392 6.106906 43 H 7.360188 2.554597 4.506153 5.763593 5.427034 44 H 4.183837 2.295728 6.144325 3.359273 2.073748 45 H 3.538276 3.824600 6.766959 2.722092 2.044120 46 H 4.193676 4.642436 5.468637 2.623015 5.181008 47 H 3.433585 4.388221 6.570014 3.939718 5.961098 48 H 4.592872 3.472080 4.882136 3.366837 5.264965 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.445684 6.432514 0.000000 9 N 9.149183 11.237162 7.628241 0.000000 10 C 1.317533 1.358382 5.738979 9.921002 0.000000 11 C 2.200630 1.319494 5.665748 11.311826 2.087747 12 C 2.439854 3.603089 3.364712 10.017431 3.477203 13 C 3.301319 4.419130 2.967155 9.999921 4.296949 14 C 4.615464 5.900645 2.476440 10.045395 5.733921 15 C 5.743520 6.938375 3.180581 10.374796 6.788691 16 C 4.729562 6.442543 1.300663 8.885582 5.999240 17 C 6.068762 8.068034 2.302818 7.749410 7.380904 18 C 5.264119 7.382430 1.381664 6.857072 6.567285 19 C 8.224821 10.370518 6.488148 1.157403 9.081947 20 C 5.637577 7.871200 2.467400 5.383585 6.858843 21 C 6.541148 8.786054 3.729549 4.825828 7.717033 22 C 7.255250 9.500298 4.874464 3.505105 8.323519 23 C 7.174269 9.384463 5.086548 2.591374 8.151573 24 C 6.358278 8.531184 4.254269 3.505662 7.339889 25 C 5.537460 7.735860 2.876122 4.827045 6.652637 26 C 4.023094 4.375573 4.426799 11.337438 4.657938 27 C 4.395570 4.489905 5.188313 11.514795 4.783591 28 C 5.476268 5.062872 6.534249 12.830135 5.627369 29 C 6.166307 5.513967 7.205058 13.913451 6.297294 30 C 5.907577 5.417273 6.681979 13.776708 6.202069 31 C 4.903131 4.865977 5.356574 12.553420 5.430079 32 H 2.098292 2.150993 6.361420 9.624952 1.081060 33 H 3.229556 2.145928 6.159712 12.257633 3.146792 34 H 3.250075 5.039161 1.920011 8.151025 4.392815 35 H 5.092191 6.131709 3.316638 10.936958 6.147871 36 H 6.943652 8.962581 3.345271 7.701455 8.240261 37 H 6.911821 9.107030 4.065516 5.629613 8.110778 38 H 8.082838 10.305993 5.830623 3.487281 9.118184 39 H 6.613786 8.678150 4.894424 3.488337 7.476569 40 H 5.131885 7.228297 2.532320 5.640005 6.225901 41 H 4.191093 4.563640 4.939684 10.716591 4.592881 42 H 7.111664 6.237863 8.277681 14.915722 7.120272 43 H 6.701018 6.082439 7.437745 14.683322 6.967142 44 H 3.266046 3.955224 4.073772 10.944585 4.121084 45 H 2.527245 4.182725 2.756264 9.189107 3.751255 46 H 5.641280 6.969494 3.005541 9.657305 6.671797 47 H 6.641865 7.926163 3.474325 10.554196 7.748315 48 H 6.090544 6.952426 4.187099 11.338877 6.994814 11 12 13 14 15 11 C 0.000000 12 C 2.526142 0.000000 13 C 3.390987 1.551716 0.000000 14 C 4.799091 2.544430 1.563223 0.000000 15 C 5.897799 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976852 2.526396 1.506938 2.481673 17 C 7.239204 4.809185 4.825273 3.916773 4.665021 18 C 6.686434 4.391023 4.275005 3.672856 4.350977 19 C 10.358419 8.947722 8.922404 8.919766 9.277942 20 C 7.391695 5.362237 5.284885 4.937158 5.489375 21 C 8.368492 6.395461 6.521944 6.142971 6.775343 22 C 9.240909 7.469344 7.586072 7.340190 7.892902 23 C 9.242292 7.658036 7.620134 7.538604 7.942916 24 C 8.367671 6.821687 6.596189 6.599917 6.886174 25 C 7.399992 5.630729 5.345090 5.240331 5.575313 26 C 3.313157 2.515600 1.525464 2.537329 2.998003 27 C 3.738823 3.583947 2.536362 3.621038 3.662666 28 C 4.396418 4.719053 3.806065 4.763660 4.651921 29 C 4.696327 5.076547 4.348406 5.118544 5.091877 30 C 4.359087 4.386283 3.844260 4.417087 4.634222 31 C 3.668995 3.103774 2.557283 3.122680 3.614938 32 H 3.131453 4.464016 5.221948 6.637926 7.639037 33 H 1.080374 2.860627 3.598027 4.874946 5.922472 34 H 4.401812 2.664005 1.930564 2.481929 3.077120 35 H 4.909959 2.738142 2.163833 1.091724 2.153314 36 H 8.162108 5.770327 5.884807 4.952560 5.661538 37 H 8.609007 6.547677 6.810610 6.305283 7.047601 38 H 10.072743 8.327299 8.545082 8.269015 8.869984 39 H 8.617673 7.278221 6.938144 7.076300 7.229265 40 H 6.859836 5.149695 4.633950 4.619289 4.804854 41 H 4.034682 3.830460 2.733424 3.865117 3.816606 42 H 5.526360 6.123500 5.431214 6.168419 6.054688 43 H 4.999594 5.062625 4.689744 5.088638 5.344986 44 H 2.720293 1.089660 2.184905 2.813098 4.225151 45 H 3.297639 1.089280 2.176737 2.737705 4.183423 46 H 6.079715 4.222619 2.784054 2.169343 1.091279 47 H 6.848227 4.710754 3.511996 2.171225 1.091846 48 H 5.884012 4.244486 2.834340 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399114 22 C 5.973061 4.402206 3.771730 2.451990 2.418993 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933603 3.763196 2.452128 2.418945 25 C 4.161033 3.753896 2.487157 3.717377 1.398332 26 C 3.869694 6.254452 5.761923 10.288481 6.767379 27 C 4.877307 7.243280 6.561747 10.530417 7.377862 28 C 6.126846 8.530641 7.910412 11.866053 8.755182 29 C 6.576018 8.989337 8.553953 12.910127 9.549259 30 C 5.870149 8.219080 7.962910 12.722896 9.093106 31 C 4.531454 6.861636 6.611902 11.479268 7.764565 32 H 6.785615 7.984459 7.082597 8.880175 7.163610 33 H 5.739862 7.647334 7.230523 11.274079 8.085479 34 H 2.440660 4.189982 3.175380 7.094631 3.780771 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489490 1.079293 2.205142 6.597052 2.932776 37 H 4.820231 2.742038 2.723898 4.581613 2.158308 38 H 6.858800 5.066154 4.644141 2.672956 3.401453 39 H 6.184490 5.870671 4.631904 2.673275 3.401499 40 H 3.784556 4.022156 2.686847 4.590155 2.148076 41 H 4.899757 7.145569 6.290588 9.775124 6.920363 42 H 7.639176 10.054606 9.629480 13.928090 10.619058 43 H 6.510922 8.775425 8.659519 13.611467 9.864680 44 H 3.387589 5.160680 5.010447 9.858855 6.122933 45 H 2.569567 3.956116 3.547204 8.105884 4.479180 46 H 2.769335 4.791485 4.198213 8.597402 5.102201 47 H 2.685132 4.464747 4.392193 9.447961 5.588138 48 H 3.436934 5.698755 5.407214 10.257786 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031856 9.070866 9.025884 7.925274 6.718622 27 C 8.702405 9.609332 9.366055 8.152004 7.069655 28 C 10.082508 10.990747 10.724969 9.489968 8.430673 29 C 10.839096 11.846288 11.706749 10.527128 9.387305 30 C 10.316619 11.422716 11.445226 10.360546 9.133042 31 C 8.963099 10.091969 10.173955 9.140531 7.882384 32 H 7.931795 8.370312 8.093412 7.335432 6.839697 33 H 9.088233 10.046365 10.106941 9.216662 8.168172 34 H 5.105165 5.995850 5.839338 4.726831 3.539158 35 H 6.797045 8.065453 8.393851 7.543035 6.170829 36 H 2.929238 4.246298 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867324 3.388191 2.140583 1.082823 41 H 8.263819 9.056500 8.681613 7.414654 6.433202 42 H 11.915810 12.912264 12.744342 11.544293 10.425922 43 H 11.040891 12.199070 12.305152 11.267149 10.007155 44 H 7.076836 8.229047 8.539993 7.771984 6.543489 45 H 5.409925 6.503110 6.797983 6.086263 4.904932 46 H 6.455317 7.445020 7.325348 6.172313 4.940653 47 H 6.782585 7.941465 8.097254 7.135680 5.821630 48 H 7.837352 8.942432 8.944963 7.838035 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626408 5.613588 6.430557 7.190438 7.201402 33 H 3.165442 3.688513 4.093169 4.082783 3.605995 34 H 3.200432 3.617304 4.999647 5.880575 5.636123 35 H 2.762656 4.037384 4.989136 5.046231 4.094197 36 H 7.308997 8.318933 9.601068 10.029750 9.215672 37 H 8.331557 9.142581 10.508449 11.151119 10.504485 38 H 10.046158 10.630374 12.013539 12.839047 12.368991 39 H 8.149243 8.192021 9.477454 10.607187 10.581983 40 H 5.905025 6.139416 7.478380 8.484702 8.322880 41 H 2.145760 1.081264 2.143866 3.400161 3.865477 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163432 1.083322 44 H 2.739875 3.987935 4.920304 4.975419 4.040129 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319637 3.649070 4.727863 5.433599 5.217407 47 H 4.007887 4.724297 5.633912 5.957107 5.405102 48 H 2.671978 3.194772 3.927404 4.236598 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466959 0.000000 33 H 3.108937 4.161381 0.000000 34 H 4.434602 5.023410 4.980988 0.000000 35 H 2.827895 7.126649 4.780268 3.483905 0.000000 36 H 7.860898 8.795354 8.574511 5.230627 5.211471 37 H 9.129059 8.392911 9.261697 5.632952 6.806445 38 H 11.022819 9.123000 10.880917 7.018056 8.931548 39 H 9.437774 7.381967 9.493305 5.012857 8.081817 40 H 7.130789 6.479132 7.590535 2.756856 5.632939 41 H 3.363413 5.279349 4.251639 3.182732 4.521272 42 H 3.383811 7.968820 4.847130 6.933351 6.052410 43 H 2.132495 7.987198 4.103343 6.554123 4.562696 44 H 2.799979 5.158772 2.678025 3.644724 2.561334 45 H 4.098933 4.602310 3.784077 2.559281 3.028755 46 H 4.242234 7.414982 6.258895 2.653858 3.060113 47 H 4.428867 8.596084 6.840323 3.882053 2.514179 48 H 3.069534 7.887997 5.750304 3.754843 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708600 2.455981 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470222 0.000000 41 H 8.221518 8.815268 10.099904 7.352041 5.457001 42 H 11.091019 12.233375 13.910212 11.583345 9.503064 43 H 9.723155 11.144942 13.113472 11.541419 9.239374 44 H 6.056342 7.087396 9.032892 8.286856 6.107808 45 H 4.864584 5.513140 7.318947 6.656136 4.598731 46 H 5.799040 6.885508 8.468993 6.399579 4.061887 47 H 5.351713 6.963009 8.869587 7.555371 5.164394 48 H 6.691917 8.110877 9.929658 8.105688 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478701 5.974524 4.513831 0.000000 45 H 4.571389 7.186931 6.069474 1.770136 0.000000 46 H 3.490851 6.387323 6.050772 4.763299 4.411525 47 H 4.893561 6.870225 5.983302 4.909176 4.829086 48 H 3.557954 5.131665 4.545008 4.417842 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517551411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000029 -0.000029 0.000030 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2599 2527. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2604 447. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 0.000000759 0.000000128 2 9 0.000000396 0.000001024 0.000000679 3 9 -0.000000527 0.000000453 0.000000010 4 8 -0.000000313 0.000000016 0.000000100 5 7 0.000000558 0.000000058 0.000000220 6 7 0.000000663 -0.000000374 0.000000185 7 7 0.000000907 -0.000000474 0.000000447 8 7 -0.000000089 -0.000000251 0.000000215 9 7 -0.000000567 -0.000002053 -0.000001209 10 6 0.000001023 -0.000001083 0.000000431 11 6 0.000001274 -0.000000055 0.000000545 12 6 0.000000331 -0.000000209 0.000000431 13 6 0.000000397 0.000000767 -0.000000038 14 6 -0.000000366 0.000000151 0.000000249 15 6 -0.000000245 0.000000958 -0.000000016 16 6 -0.000000625 0.000000856 0.000000026 17 6 -0.000000180 0.000000296 0.000000083 18 6 0.000000058 0.000000013 -0.000000643 19 6 -0.000000225 -0.000001864 -0.000000780 20 6 -0.000000185 -0.000000580 -0.000000082 21 6 -0.000000089 -0.000000667 -0.000000549 22 6 0.000000074 -0.000001198 -0.000000591 23 6 -0.000000587 -0.000001224 -0.000000764 24 6 -0.000000505 -0.000001147 -0.000000726 25 6 -0.000000484 -0.000000784 -0.000000524 26 6 -0.000000200 0.000000490 0.000000338 27 6 -0.000000162 0.000000411 -0.000000043 28 6 0.000000072 0.000000452 0.000000123 29 6 -0.000000147 0.000000999 0.000000369 30 6 0.000000222 0.000001134 0.000000424 31 6 0.000000160 0.000000951 0.000000746 32 1 0.000001005 -0.000001073 0.000000140 33 1 0.000000851 0.000000165 0.000000632 34 1 -0.000000098 -0.000000170 -0.000000187 35 1 -0.000000139 0.000000930 0.000000277 36 1 0.000000012 0.000000216 0.000000066 37 1 0.000000016 -0.000000458 -0.000000186 38 1 -0.000000024 -0.000001242 -0.000000528 39 1 -0.000000667 -0.000001357 -0.000000891 40 1 -0.000000611 -0.000000561 -0.000000607 41 1 -0.000000270 0.000000081 -0.000000171 42 1 -0.000000059 0.000001102 0.000000395 43 1 0.000000292 0.000001420 0.000000703 44 1 0.000000641 0.000000539 0.000000559 45 1 0.000000656 -0.000000004 0.000000366 46 1 -0.000000900 0.000000546 -0.000000334 47 1 -0.000000863 0.000000987 -0.000000062 48 1 -0.000000636 0.000001054 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000396 RMS 0.000000083 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= -4.09D-11 DEPred=-7.69D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00288 0.00318 0.00415 0.00676 Eigenvalues --- 0.00862 0.01020 0.01480 0.01576 0.01647 Eigenvalues --- 0.01822 0.01908 0.02048 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02232 Eigenvalues --- 0.02238 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02291 0.02298 0.02305 0.02356 0.02507 Eigenvalues --- 0.02527 0.02537 0.02916 0.03245 0.04394 Eigenvalues --- 0.04732 0.04948 0.05192 0.05475 0.05534 Eigenvalues --- 0.05626 0.06011 0.06742 0.06864 0.07192 Eigenvalues --- 0.07385 0.08427 0.08558 0.09535 0.12768 Eigenvalues --- 0.15371 0.15790 0.15848 0.15983 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16010 Eigenvalues --- 0.16022 0.16093 0.16314 0.17295 0.17636 Eigenvalues --- 0.18827 0.19477 0.21249 0.22028 0.22271 Eigenvalues --- 0.22866 0.23161 0.23329 0.23432 0.23741 Eigenvalues --- 0.24147 0.24572 0.24826 0.24977 0.25000 Eigenvalues --- 0.25214 0.25725 0.25815 0.26199 0.27201 Eigenvalues --- 0.27758 0.29509 0.29743 0.30272 0.31388 Eigenvalues --- 0.32126 0.33073 0.34099 0.34566 0.34665 Eigenvalues --- 0.34716 0.34870 0.34949 0.35144 0.35506 Eigenvalues --- 0.35538 0.35572 0.35595 0.35636 0.35673 Eigenvalues --- 0.35807 0.35972 0.36032 0.36317 0.36395 Eigenvalues --- 0.38870 0.40620 0.40937 0.42568 0.42773 Eigenvalues --- 0.43334 0.43720 0.46091 0.46241 0.46932 Eigenvalues --- 0.47074 0.47277 0.47513 0.47857 0.47960 Eigenvalues --- 0.48405 0.48658 0.50439 0.51846 0.52297 Eigenvalues --- 0.53069 0.53190 0.54018 0.56585 0.60083 Eigenvalues --- 0.65916 0.67099 1.30649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.31974068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35490195D-03 Quartic linear search produced a step of -0.31704. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14202 A41 2.15749 -0.00000 -0.00000 -0.00000 -0.00000 2.15749 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 -0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 -0.00000 0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 -0.00000 -0.00000 0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 A76 2.09966 -0.00000 -0.00000 0.00000 0.00000 2.09966 A77 2.12216 -0.00000 -0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 -0.00000 0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 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 -3.11454 D5 1.27099 0.00000 0.00001 0.00000 0.00001 1.27100 D6 -0.83645 -0.00000 0.00001 0.00000 0.00001 -0.83644 D7 -2.93528 0.00000 0.00001 0.00000 0.00001 -2.93527 D8 0.00094 -0.00000 0.00000 -0.00000 0.00000 0.00094 D9 3.11824 -0.00000 0.00000 -0.00001 -0.00000 3.11824 D10 -0.00150 0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D11 -3.13402 -0.00000 -0.00000 0.00000 -0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11612 D13 0.03453 0.00000 -0.00000 0.00001 0.00001 0.03454 D14 -1.55928 -0.00000 -0.00001 0.00000 -0.00001 -1.55929 D15 2.58156 -0.00000 -0.00001 0.00000 -0.00001 2.58154 D16 0.54193 -0.00000 -0.00001 -0.00000 -0.00001 0.54191 D17 1.55262 -0.00000 -0.00001 -0.00001 -0.00002 1.55260 D18 -0.58973 -0.00000 -0.00001 -0.00001 -0.00002 -0.58975 D19 -2.62935 -0.00000 -0.00001 -0.00001 -0.00002 -2.62937 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 -0.00074 D23 -3.13512 0.00000 -0.00000 0.00000 0.00000 -3.13512 D24 0.00131 0.00000 -0.00000 0.00000 0.00000 0.00131 D25 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D26 -0.00743 -0.00000 -0.00000 0.00000 0.00000 -0.00743 D27 -3.12024 0.00000 -0.00000 0.00000 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0.00427 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 -0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 0.00000 -0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 -0.00387 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 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.516665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926440 6.673654 2 9 0 -1.989263 10.819217 2.821686 3 9 0 2.367753 9.376071 -0.054740 4 8 0 1.084468 8.418405 4.470011 5 7 0 1.125831 11.197518 5.089252 6 7 0 2.143260 10.918512 5.935564 7 7 0 2.702131 12.623067 4.566784 8 7 0 -0.492352 7.381517 6.489984 9 7 0 3.769320 4.254678 11.990081 10 6 0 3.060286 11.796620 5.583599 11 6 0 1.480227 12.213058 4.284108 12 6 0 -0.101829 10.427955 5.115920 13 6 0 -0.055081 9.191358 4.179725 14 6 0 -1.351195 8.339269 4.373892 15 6 0 -1.368964 7.117937 3.443987 16 6 0 -1.478357 7.879579 5.803359 17 6 0 -2.193853 7.228678 8.034169 18 6 0 -0.874540 7.012732 7.765494 19 6 0 2.985398 4.722484 11.278601 20 6 0 0.121015 6.429808 8.682265 21 6 0 -0.114463 6.371354 10.060180 22 6 0 0.818221 5.810038 10.914150 23 6 0 2.013890 5.301832 10.397237 24 6 0 2.264407 5.361847 9.023758 25 6 0 1.322471 5.922340 8.177971 26 6 0 0.069846 9.649358 2.730012 27 6 0 1.179020 9.294915 1.966265 28 6 0 1.283487 9.734332 0.658426 29 6 0 0.320697 10.524812 0.057915 30 6 0 -0.791108 10.885659 0.808384 31 6 0 -0.892899 10.445726 2.114704 32 1 0 4.018830 11.848006 6.080835 33 1 0 0.825185 12.618343 3.526564 34 1 0 0.912722 7.973418 5.322993 35 1 0 -2.207696 8.974787 4.140690 36 1 0 -2.744118 7.002890 8.934781 37 1 0 -1.027547 6.782135 10.475297 38 1 0 0.628888 5.770830 11.980400 39 1 0 3.191674 4.967646 8.624596 40 1 0 1.511229 5.963507 7.112521 41 1 0 1.954031 8.677473 2.398994 42 1 0 0.441070 10.847323 -0.969031 43 1 0 -1.579574 11.502612 0.394529 44 1 0 -0.929757 11.081050 4.841402 45 1 0 -0.240007 10.104690 6.146908 46 1 0 -0.486840 6.499189 3.616895 47 1 0 -2.259949 6.514107 3.627457 48 1 0 -1.377260 7.427886 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917677 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647823 4.234228 4.799721 0.000000 5 N 5.481994 3.871534 5.596489 2.847567 0.000000 6 N 5.977061 5.175310 6.189770 3.085355 1.352498 7 N 7.665629 5.320566 5.658027 4.506149 2.188581 8 N 2.551364 5.245468 7.415650 2.764378 4.375206 9 N 9.342028 12.661513 13.163236 9.005360 10.139651 10 C 7.254532 5.837930 6.174911 4.068940 2.084567 11 C 6.630341 4.014827 5.259449 3.819762 1.343568 12 C 4.117871 2.996498 5.825892 2.421320 1.449167 13 C 4.045189 2.869713 4.882103 1.407229 2.499293 14 C 2.847112 2.994431 5.875229 2.438843 3.849283 15 C 3.697789 3.804142 5.594936 2.960282 5.057062 16 C 1.734572 4.218160 7.165848 2.938745 4.277904 17 C 1.718390 6.332756 9.531526 4.986587 5.953531 18 C 2.540040 6.338230 8.789419 4.083360 5.355015 19 C 8.187416 11.551485 12.267109 7.976858 9.148338 20 C 3.984813 7.620141 9.490182 4.756662 6.053962 21 C 4.699689 8.700238 10.839803 6.072713 7.038488 22 C 6.072295 9.922792 11.637619 6.957110 7.940340 23 C 6.758200 10.190963 11.223568 6.760833 7.982635 24 C 6.291555 9.292055 9.926923 5.609939 7.129639 25 C 4.977350 7.977265 8.988793 4.476153 6.116073 26 C 5.273570 2.370001 3.620760 2.360572 3.012958 27 C 6.427566 3.618460 2.346089 2.654421 3.657290 28 C 7.590276 4.070327 1.346324 4.037258 4.668831 29 C 7.835904 3.614004 2.350049 4.948423 5.139565 30 C 6.923956 2.343795 3.605861 4.797149 4.700823 31 C 5.610593 1.356957 4.059864 3.683406 3.672655 32 H 8.042804 6.912138 6.817757 4.792432 3.126631 33 H 6.810496 3.413916 5.071250 4.312400 2.133337 34 H 4.118827 4.772486 5.744960 0.977286 3.239579 35 H 2.847527 2.278026 6.220723 3.355049 4.117366 36 H 2.453644 7.245970 10.610122 6.049456 6.881824 37 H 4.423398 8.706359 11.363901 6.572780 7.289865 38 H 6.768924 10.780675 12.683296 7.976412 8.785432 39 H 7.115219 9.734308 9.769541 5.797295 7.455044 40 H 4.919298 7.364960 7.984289 3.632012 5.624680 41 H 6.569807 4.507250 2.584573 2.261055 3.778098 42 H 8.867508 4.502982 2.590872 5.991393 6.106908 43 H 7.360177 2.554597 4.506153 5.763594 5.427036 44 H 4.183813 2.295726 6.144325 3.359272 2.073749 45 H 3.538250 3.824598 6.766959 2.722089 2.044119 46 H 4.193691 4.642442 5.468642 2.623015 5.181007 47 H 3.433612 4.388223 6.570011 3.939717 5.961098 48 H 4.592887 3.472089 4.882129 3.366831 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445691 6.432517 0.000000 9 N 9.149204 11.237178 7.628240 0.000000 10 C 1.317533 1.358382 5.738982 9.921020 0.000000 11 C 2.200630 1.319493 5.665753 11.311843 2.087747 12 C 2.439853 3.603090 3.364721 10.017447 3.477203 13 C 3.301323 4.419124 2.967158 9.999926 4.296949 14 C 4.615466 5.900643 2.476438 10.045392 5.733920 15 C 5.743521 6.938367 3.180569 10.374775 6.788687 16 C 4.729556 6.442537 1.300663 8.885581 5.999232 17 C 6.068736 8.068014 2.302818 7.749410 7.380879 18 C 5.264111 7.382424 1.381664 6.857072 6.567275 19 C 8.224840 10.370532 6.488147 1.157403 9.081963 20 C 5.637579 7.871201 2.467400 5.383584 6.858842 21 C 6.541133 8.786041 3.729548 4.825828 7.717015 22 C 7.255243 9.500291 4.874463 3.505105 8.323509 23 C 7.174284 9.384473 5.086547 2.591375 8.151584 24 C 6.358313 8.531210 4.254268 3.505662 7.339920 25 C 5.537491 7.735882 2.876122 4.827045 6.652664 26 C 4.023103 4.375569 4.426800 11.337441 4.657942 27 C 4.395584 4.489896 5.188314 11.514796 4.783597 28 C 5.476283 5.062865 6.534249 12.830136 5.627378 29 C 6.166319 5.513965 7.205058 13.913453 6.297304 30 C 5.907585 5.417276 6.681979 13.776711 6.202078 31 C 4.903137 4.865979 5.356574 12.553424 5.430085 32 H 2.098292 2.150992 6.361423 9.624972 1.081060 33 H 3.229555 2.145928 6.159717 12.257649 3.146792 34 H 3.250083 5.039154 1.920013 8.151027 4.392815 35 H 5.092195 6.131713 3.316639 10.936960 6.147875 36 H 6.943620 8.962556 3.345271 7.701455 8.240229 37 H 6.911787 9.107004 4.065515 5.629613 8.110743 38 H 8.082821 10.305978 5.830622 3.487281 9.118163 39 H 6.613839 8.678189 4.894425 3.488337 7.476618 40 H 5.131936 7.228331 2.532320 5.640006 6.225945 41 H 4.191108 4.563626 4.939685 10.716592 4.592885 42 H 7.111677 6.237861 8.277681 14.915724 7.120283 43 H 6.701025 6.082445 7.437745 14.683326 6.967151 44 H 3.266044 3.955230 4.073782 10.944602 4.121085 45 H 2.527238 4.182725 2.756275 9.189125 3.751250 46 H 5.641282 6.969484 3.005524 9.657276 6.671792 47 H 6.641866 7.926157 3.474314 10.554174 7.748312 48 H 6.090545 6.952417 4.187087 11.338855 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897792 3.918828 2.562552 1.535152 0.000000 16 C 5.462636 2.976848 2.526394 1.506938 2.481674 17 C 7.239190 4.809170 4.825267 3.916773 4.665027 18 C 6.686431 4.391022 4.275004 3.672854 4.350971 19 C 10.358435 8.947737 8.922409 8.919763 9.277922 20 C 7.391700 5.362243 5.284887 4.937156 5.489363 21 C 8.368486 6.395458 6.521940 6.142968 6.775336 22 C 9.240908 7.469346 7.586070 7.340187 7.892890 23 C 9.242304 7.658049 7.620138 7.538601 7.942898 24 C 8.367695 6.821710 6.596198 6.599914 6.886151 25 C 7.400013 5.630751 5.345100 5.240329 5.575292 26 C 3.313148 2.515600 1.525463 2.537328 2.998003 27 C 3.738808 3.583947 2.536362 3.621037 3.662664 28 C 4.396403 4.719053 3.806065 4.763659 4.651921 29 C 4.696317 5.076547 4.348405 5.118543 5.091879 30 C 4.359083 4.386281 3.844260 4.417086 4.634225 31 C 3.668992 3.103772 2.557282 3.122680 3.614942 32 H 3.131453 4.464016 5.221949 6.637926 7.639034 33 H 1.080374 2.860630 3.598015 4.874943 5.922463 34 H 4.401806 2.664010 1.930566 2.481927 3.077110 35 H 4.909964 2.738147 2.163834 1.091724 2.153314 36 H 8.162089 5.770309 5.884800 4.952560 5.661546 37 H 8.608988 6.547663 6.810600 6.305280 7.047599 38 H 10.072735 8.327295 8.545078 8.269012 8.869975 39 H 8.617708 7.278252 6.938158 7.076297 7.229238 40 H 6.859867 5.149726 4.633966 4.619286 4.804827 41 H 4.034664 3.830461 2.733425 3.865116 3.816602 42 H 5.526351 6.123499 5.431213 6.168418 6.054690 43 H 4.999594 5.062623 4.689743 5.088638 5.344991 44 H 2.720302 1.089660 2.184906 2.813102 4.225155 45 H 3.297642 1.089280 2.176737 2.737706 4.183422 46 H 6.079706 4.222620 2.784056 2.169343 1.091279 47 H 6.848223 4.710755 3.511996 2.171224 1.091846 48 H 5.884004 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027142 2.500933 3.716512 1.399113 22 C 5.973060 4.402206 3.771730 2.451990 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487157 3.717377 1.398332 26 C 3.869692 6.254447 5.761921 10.288484 6.767380 27 C 4.877306 7.243276 6.561746 10.530418 7.377862 28 C 6.126845 8.530638 7.910411 11.866054 8.755182 29 C 6.576016 8.989332 8.553950 12.910129 9.549258 30 C 5.870146 8.219074 7.962908 12.722899 9.093106 31 C 4.531451 6.861628 6.611899 11.479272 7.764565 32 H 6.785608 7.984431 7.082585 8.880192 7.163607 33 H 5.739859 7.647325 7.230523 11.274093 8.085485 34 H 2.440659 4.189978 3.175379 7.094633 3.780772 35 H 2.120350 4.267114 4.331993 9.797963 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742039 2.723898 4.581614 2.158308 38 H 6.858799 5.066155 4.644141 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784556 4.022154 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290587 9.775125 6.920363 42 H 7.639174 10.054602 9.629478 13.928092 10.619057 43 H 6.510919 8.775417 8.659516 13.611471 9.864680 44 H 3.387587 5.160666 5.010447 9.858871 6.122941 45 H 2.569563 3.956098 3.547204 8.105902 4.479188 46 H 2.769334 4.791488 4.198203 8.597375 5.102183 47 H 2.685135 4.464761 4.392190 9.447941 5.588128 48 H 3.436934 5.698761 5.407208 10.257765 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031852 9.070863 9.025887 7.925281 6.718630 27 C 8.702400 9.609328 9.366056 8.152011 7.069662 28 C 10.082503 10.990743 10.724970 9.489974 8.430679 29 C 10.839091 11.846285 11.706750 10.527134 9.387311 30 C 10.316614 11.422713 11.445228 10.360552 9.133047 31 C 8.963094 10.091966 10.173958 9.140538 7.882391 32 H 7.931773 8.370298 8.093423 7.335466 6.839726 33 H 9.088231 10.046367 10.106953 9.216682 8.168190 34 H 5.105160 5.995846 5.839340 4.726840 3.539168 35 H 6.797047 8.065455 8.393853 7.543036 6.170830 36 H 2.929239 4.246299 5.260324 5.271268 4.275218 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263814 9.056496 8.681614 7.414661 6.433210 42 H 11.915805 12.912261 12.744343 11.544299 10.425928 43 H 11.040887 12.199068 12.305155 11.267155 10.007161 44 H 7.076835 8.229050 8.540007 7.772006 6.543509 45 H 5.409922 6.503113 6.797999 6.086289 4.904957 46 H 6.455303 7.445001 7.325323 6.172283 4.940625 47 H 6.782582 7.941457 8.097236 7.135654 5.821606 48 H 7.837344 8.942419 8.944943 7.838011 6.554870 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626415 5.613598 6.430571 7.190453 7.201414 33 H 3.165423 3.688483 4.093137 4.082757 3.605981 34 H 3.200432 3.617304 4.999647 5.880575 5.636123 35 H 2.762654 4.037381 4.989132 5.046227 4.094193 36 H 7.308990 8.318930 9.601064 10.029744 9.215664 37 H 8.331547 9.142572 10.508440 11.151110 10.504476 38 H 10.046153 10.630367 12.013532 12.839041 12.368985 39 H 8.149255 8.192033 9.477465 10.607197 10.581994 40 H 5.905038 6.139429 7.478391 8.484712 8.322889 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987935 4.920303 4.975418 4.040128 45 H 3.460999 4.488557 5.708032 6.129171 5.423418 46 H 3.319642 3.649075 4.727869 5.433608 5.217416 47 H 4.007886 4.724294 5.633910 5.957106 5.405103 48 H 2.671977 3.194765 3.927399 4.236599 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466967 0.000000 33 H 3.108926 4.161381 0.000000 34 H 4.434602 5.023412 4.980979 0.000000 35 H 2.827892 7.126653 4.780274 3.483905 0.000000 36 H 7.860889 8.795318 8.574500 5.230623 5.211471 37 H 9.129049 8.392870 9.261686 5.632942 6.806447 38 H 11.022814 9.122973 10.880915 7.018049 8.931550 39 H 9.437785 7.382023 9.493333 5.012870 8.081818 40 H 7.130799 6.479180 7.590559 2.756876 5.632938 41 H 3.363414 5.279359 4.251607 3.182733 4.521269 42 H 3.383811 7.968837 4.847105 6.933351 6.052405 43 H 2.132495 7.987209 4.103336 6.554122 4.562693 44 H 2.799977 5.158772 2.678038 3.644728 2.561341 45 H 4.098932 4.602305 3.784084 2.559285 3.028761 46 H 4.242242 7.414979 6.258883 2.653846 3.060114 47 H 4.428868 8.596081 6.840316 3.882045 2.514177 48 H 3.069539 7.887995 5.750291 3.754830 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.317011 0.000000 38 H 4.708602 2.455982 0.000000 39 H 6.282679 4.951696 4.298186 0.000000 40 H 4.744357 4.292295 4.950949 2.470223 0.000000 41 H 8.221517 8.815258 10.099896 7.352053 5.457016 42 H 11.091013 12.233366 13.910206 11.583355 9.503073 43 H 9.723146 11.144933 13.113468 11.541430 9.239382 44 H 6.056323 7.087384 9.032890 8.286886 6.107835 45 H 4.864563 5.513124 7.318944 6.656169 4.598764 46 H 5.799046 6.885500 8.468977 6.399544 4.061852 47 H 5.351730 6.963014 8.869582 7.555338 5.164361 48 H 6.691926 8.110874 9.929648 8.105660 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478702 5.974523 4.513829 0.000000 45 H 4.571390 7.186930 6.069473 1.770136 0.000000 46 H 3.490852 6.387331 6.050782 4.763302 4.411523 47 H 4.893557 6.870223 5.983303 4.909179 4.829087 48 H 3.557944 5.131666 4.545015 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521684618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000017 0.000010 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2045 1045. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1486. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000201 0.000000567 0.000000202 2 9 0.000000337 0.000001100 0.000000668 3 9 -0.000000462 0.000000425 -0.000000013 4 8 -0.000000222 0.000000019 -0.000000078 5 7 0.000000822 -0.000000119 0.000000375 6 7 0.000000648 -0.000000689 0.000000039 7 7 0.000000884 -0.000000464 0.000000466 8 7 0.000000014 0.000000100 -0.000000182 9 7 -0.000000404 -0.000002127 -0.000001056 10 6 0.000000943 -0.000000817 0.000000347 11 6 0.000000984 -0.000000044 0.000000568 12 6 0.000000510 0.000000223 0.000000431 13 6 0.000000124 0.000000274 0.000000116 14 6 -0.000000204 0.000000599 0.000000232 15 6 -0.000000529 0.000000869 -0.000000024 16 6 -0.000000539 0.000000638 -0.000000070 17 6 -0.000000246 0.000000270 0.000000076 18 6 -0.000000248 -0.000000094 -0.000000085 19 6 -0.000000686 -0.000001614 -0.000001193 20 6 -0.000000188 -0.000000539 -0.000000251 21 6 -0.000000122 -0.000000718 -0.000000254 22 6 0.000000015 -0.000001203 -0.000000620 23 6 -0.000000257 -0.000001384 -0.000000709 24 6 -0.000000462 -0.000001162 -0.000000494 25 6 -0.000000363 -0.000000759 -0.000000581 26 6 -0.000000020 0.000000555 0.000000250 27 6 -0.000000206 0.000000371 0.000000054 28 6 -0.000000035 0.000000534 -0.000000010 29 6 -0.000000082 0.000000953 0.000000404 30 6 0.000000141 0.000001137 0.000000564 31 6 0.000000197 0.000000962 0.000000460 32 1 0.000001021 -0.000001150 0.000000169 33 1 0.000000901 0.000000209 0.000000700 34 1 -0.000000144 -0.000000130 -0.000000172 35 1 -0.000000005 0.000000914 0.000000336 36 1 -0.000000017 0.000000215 0.000000043 37 1 0.000000029 -0.000000540 -0.000000195 38 1 -0.000000079 -0.000001269 -0.000000547 39 1 -0.000000667 -0.000001276 -0.000000926 40 1 -0.000000548 -0.000000555 -0.000000631 41 1 -0.000000283 0.000000061 -0.000000141 42 1 -0.000000042 0.000001102 0.000000390 43 1 0.000000305 0.000001435 0.000000732 44 1 0.000000651 0.000000481 0.000000589 45 1 0.000000541 0.000000020 0.000000368 46 1 -0.000000785 0.000000544 -0.000000285 47 1 -0.000000781 0.000001036 -0.000000067 48 1 -0.000000641 0.000001039 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 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 0.000000471 RMS 0.000000097 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= 9.09D-13 DEPred=-1.52D-11 R=-6.00D-02 Trust test=-6.00D-02 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00243 0.00305 0.00418 0.00735 Eigenvalues --- 0.00858 0.01029 0.01511 0.01558 0.01659 Eigenvalues --- 0.01822 0.01910 0.02043 0.02123 0.02127 Eigenvalues --- 0.02176 0.02190 0.02214 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02262 0.02265 0.02273 Eigenvalues --- 0.02296 0.02298 0.02304 0.02365 0.02500 Eigenvalues --- 0.02525 0.02541 0.02918 0.03246 0.04388 Eigenvalues --- 0.04739 0.04986 0.05214 0.05493 0.05543 Eigenvalues --- 0.05625 0.06007 0.06746 0.06937 0.07260 Eigenvalues --- 0.07608 0.08486 0.08556 0.09551 0.12748 Eigenvalues --- 0.15529 0.15824 0.15859 0.15983 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16013 Eigenvalues --- 0.16024 0.16103 0.16328 0.17320 0.17845 Eigenvalues --- 0.18826 0.19487 0.21262 0.22031 0.22307 Eigenvalues --- 0.22702 0.23082 0.23379 0.23488 0.23732 Eigenvalues --- 0.24153 0.24562 0.24828 0.24977 0.25000 Eigenvalues --- 0.25213 0.25707 0.25826 0.26200 0.27237 Eigenvalues --- 0.27884 0.29521 0.29843 0.30290 0.31799 Eigenvalues --- 0.32191 0.33080 0.34125 0.34588 0.34675 Eigenvalues --- 0.34717 0.34949 0.34960 0.35155 0.35513 Eigenvalues --- 0.35544 0.35574 0.35597 0.35668 0.35684 Eigenvalues --- 0.35811 0.35990 0.36036 0.36321 0.36425 Eigenvalues --- 0.38921 0.40668 0.40903 0.42607 0.42795 Eigenvalues --- 0.43357 0.43779 0.46109 0.46331 0.46934 Eigenvalues --- 0.47090 0.47282 0.47548 0.47836 0.48002 Eigenvalues --- 0.48431 0.48665 0.50624 0.51895 0.52315 Eigenvalues --- 0.53098 0.53197 0.54018 0.56596 0.60120 Eigenvalues --- 0.66061 0.67122 1.30715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.08160364D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32461 0.67539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 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 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0.00000 1.85717 A18 1.92680 0.00000 -0.00000 0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 -0.00000 0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91524 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 -0.00000 0.00000 -0.00000 1.86987 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92384 0.00000 -0.00000 0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 0.00000 1.92585 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 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.672981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978074 7.926419 6.673646 2 9 0 -1.989257 10.819226 2.821695 3 9 0 2.367744 9.376065 -0.054746 4 8 0 1.084465 8.418394 4.470006 5 7 0 1.125841 11.197509 5.089251 6 7 0 2.143278 10.918493 5.935549 7 7 0 2.702136 12.623064 4.566783 8 7 0 -0.492353 7.381519 6.489985 9 7 0 3.769324 4.254704 11.990093 10 6 0 3.060302 11.796606 5.583585 11 6 0 1.480229 12.213059 4.284115 12 6 0 -0.101820 10.427949 5.115923 13 6 0 -0.055079 9.191354 4.179724 14 6 0 -1.351197 8.339271 4.373892 15 6 0 -1.368975 7.117943 3.443982 16 6 0 -1.478359 7.879575 5.803358 17 6 0 -2.193860 7.228658 8.034161 18 6 0 -0.874543 7.012726 7.765491 19 6 0 2.985401 4.722505 11.278610 20 6 0 0.121013 6.429808 8.682265 21 6 0 -0.114475 6.371340 10.060178 22 6 0 0.818211 5.810030 10.914151 23 6 0 2.013891 5.301846 10.397243 24 6 0 2.264418 5.361874 9.023766 25 6 0 1.322480 5.922361 8.177976 26 6 0 0.069846 9.649357 2.730013 27 6 0 1.179016 9.294910 1.966262 28 6 0 1.283483 9.734330 0.658424 29 6 0 0.320695 10.524816 0.057916 30 6 0 -0.791106 10.885667 0.808390 31 6 0 -0.892896 10.445732 2.114709 32 1 0 4.018851 11.847985 6.080812 33 1 0 0.825179 12.618353 3.526583 34 1 0 0.912722 7.973411 5.322990 35 1 0 -2.207696 8.974795 4.140695 36 1 0 -2.744126 7.002862 8.934770 37 1 0 -1.027567 6.782104 10.475292 38 1 0 0.628870 5.770812 11.980399 39 1 0 3.191693 4.967689 8.624608 40 1 0 1.511246 5.963538 7.112529 41 1 0 1.954025 8.677463 2.398988 42 1 0 0.441067 10.847329 -0.969029 43 1 0 -1.579571 11.502626 0.394538 44 1 0 -0.929748 11.081047 4.841410 45 1 0 -0.239994 10.104681 6.146911 46 1 0 -0.486853 6.499190 3.616885 47 1 0 -2.259963 6.514116 3.627453 48 1 0 -1.377273 7.427896 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917685 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647827 4.234228 4.799720 0.000000 5 N 5.482012 3.871529 5.596489 2.847570 0.000000 6 N 5.977085 5.175306 6.189758 3.085352 1.352498 7 N 7.665647 5.320558 5.658035 4.506159 2.188581 8 N 2.551364 5.245465 7.415650 2.764377 4.375202 9 N 9.342028 12.661506 13.163241 9.005359 10.139634 10 C 7.254554 5.837923 6.174904 4.068943 2.084567 11 C 6.630355 4.014819 5.259462 3.819773 1.343568 12 C 4.117887 2.996498 5.825893 2.421320 1.449167 13 C 4.045195 2.869713 4.882103 1.407229 2.499294 14 C 2.847111 2.994431 5.875228 2.438842 3.849284 15 C 3.697778 3.804141 5.594934 2.960282 5.057062 16 C 1.734572 4.218161 7.165848 2.938745 4.277907 17 C 1.718390 6.332760 9.531527 4.986591 5.953544 18 C 2.540040 6.338230 8.789421 4.083362 5.355018 19 C 8.187416 11.551478 12.267114 7.976857 9.148323 20 C 3.984813 7.620139 9.490184 4.756663 6.053958 21 C 4.699688 8.700238 10.839810 6.072719 7.038495 22 C 6.072295 9.922790 11.637627 6.957116 7.940342 23 C 6.758200 10.190958 11.223572 6.760832 7.982623 24 C 6.291556 9.292047 9.926922 5.609932 7.129615 25 C 4.977351 7.977258 8.988791 4.476146 6.116051 26 C 5.273574 2.370001 3.620760 2.360572 3.012956 27 C 6.427568 3.618460 2.346089 2.654421 3.657290 28 C 7.590277 4.070327 1.346324 4.037258 4.668830 29 C 7.835906 3.614004 2.350049 4.948423 5.139562 30 C 6.923959 2.343795 3.605862 4.797149 4.700819 31 C 5.610598 1.356957 4.059864 3.683406 3.672651 32 H 8.042828 6.912130 6.817743 4.792432 3.126631 33 H 6.810506 3.413909 5.071277 4.312416 2.133337 34 H 4.118832 4.772486 5.744961 0.977286 3.239577 35 H 2.847528 2.278027 6.220723 3.355049 4.117364 36 H 2.453644 7.245975 10.610123 6.049460 6.881841 37 H 4.423397 8.706362 11.363911 6.572791 7.289884 38 H 6.768923 10.780675 12.683306 7.976420 8.785440 39 H 7.115221 9.734297 9.769537 5.797284 7.455009 40 H 4.919300 7.364950 7.984282 3.631995 5.624647 41 H 6.569808 4.507250 2.584573 2.261054 3.778100 42 H 8.867509 4.502982 2.590872 5.991392 6.106905 43 H 7.360181 2.554597 4.506153 5.763594 5.427032 44 H 4.183827 2.295726 6.144327 3.359273 2.073749 45 H 3.538270 3.824599 6.766959 2.722089 2.044120 46 H 4.193680 4.642441 5.468639 2.623014 5.181009 47 H 3.433595 4.388223 6.570009 3.939717 5.961098 48 H 4.592877 3.472088 4.882128 3.366832 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445687 6.432516 0.000000 9 N 9.149186 11.237165 7.628241 0.000000 10 C 1.317533 1.358382 5.738981 9.921005 0.000000 11 C 2.200630 1.319493 5.665750 11.311829 2.087747 12 C 2.439854 3.603089 3.364714 10.017431 3.477203 13 C 3.301319 4.419128 2.967156 9.999922 4.296948 14 C 4.615465 5.900645 2.476439 10.045394 5.733921 15 C 5.743519 6.938371 3.180577 10.374790 6.788688 16 C 4.729561 6.442542 1.300663 8.885582 5.999239 17 C 6.068758 8.068030 2.302818 7.749410 7.380900 18 C 5.264119 7.382430 1.381664 6.857072 6.567284 19 C 8.224824 10.370520 6.488148 1.157403 9.081950 20 C 5.637579 7.871201 2.467400 5.383584 6.858845 21 C 6.541148 8.786054 3.729549 4.825828 7.717033 22 C 7.255251 9.500299 4.874464 3.505105 8.323520 23 C 7.174272 9.384465 5.086548 2.591374 8.151576 24 C 6.358284 8.531188 4.254268 3.505662 7.339894 25 C 5.537466 7.735864 2.876122 4.827045 6.652642 26 C 4.023095 4.375570 4.426799 11.337439 4.657937 27 C 4.395573 4.489902 5.188314 11.514797 4.783591 28 C 5.476271 5.062869 6.534249 12.830138 5.627369 29 C 6.166308 5.513963 7.205058 13.913453 6.297294 30 C 5.907576 5.417270 6.681978 13.776708 6.202068 31 C 4.903129 4.865974 5.356573 12.553419 5.430077 32 H 2.098292 2.150992 6.361423 9.624956 1.081060 33 H 3.229555 2.145928 6.159714 12.257635 3.146792 34 H 3.250077 5.039159 1.920013 8.151026 4.392815 35 H 5.092194 6.131711 3.316638 10.936959 6.147873 36 H 6.943646 8.962576 3.345271 7.701455 8.240255 37 H 6.911819 9.107029 4.065516 5.629613 8.110776 38 H 8.082838 10.305993 5.830623 3.487281 9.118184 39 H 6.613794 8.678155 4.894424 3.488337 7.476575 40 H 5.131893 7.228301 2.532319 5.640006 6.225907 41 H 4.191098 4.563636 4.939686 10.716595 4.592882 42 H 7.111666 6.237859 8.277681 14.915725 7.120272 43 H 6.701016 6.082436 7.437744 14.683322 6.967141 44 H 3.266046 3.955227 4.073772 10.944583 4.121085 45 H 2.527242 4.182725 2.756265 9.189105 3.751253 46 H 5.641280 6.969491 3.005535 9.657297 6.671794 47 H 6.641865 7.926160 3.474323 10.554193 7.748313 48 H 6.090542 6.952420 4.187094 11.338870 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799091 2.544431 1.563224 0.000000 15 C 5.897796 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976850 2.526395 1.506938 2.481673 17 C 7.239201 4.809180 4.825271 3.916773 4.665022 18 C 6.686434 4.391021 4.275005 3.672855 4.350974 19 C 10.358422 8.947722 8.922405 8.919765 9.277936 20 C 7.391697 5.362237 5.284885 4.937158 5.489371 21 C 8.368493 6.395459 6.521943 6.142970 6.775340 22 C 9.240910 7.469342 7.586072 7.340189 7.892898 23 C 9.242294 7.658036 7.620135 7.538603 7.942911 24 C 8.367675 6.821689 6.596190 6.599916 6.886168 25 C 7.399995 5.630731 5.345091 5.240330 5.575307 26 C 3.313153 2.515600 1.525463 2.537328 2.998003 27 C 3.738819 3.583948 2.536362 3.621037 3.662663 28 C 4.396413 4.719054 3.806065 4.763658 4.651919 29 C 4.696322 5.076547 4.348405 5.118543 5.091877 30 C 4.359083 4.386282 3.844260 4.417086 4.634224 31 C 3.668991 3.103772 2.557282 3.122680 3.614941 32 H 3.131453 4.464016 5.221947 6.637926 7.639034 33 H 1.080374 2.860629 3.598024 4.874945 5.922470 34 H 4.401811 2.664006 1.930565 2.481929 3.077116 35 H 4.909961 2.738146 2.163834 1.091724 2.153314 36 H 8.162103 5.770321 5.884805 4.952559 5.661540 37 H 8.609006 6.547673 6.810608 6.305282 7.047600 38 H 10.072743 8.327297 8.545082 8.269014 8.869981 39 H 8.617678 7.278223 6.938146 7.076299 7.229258 40 H 6.859840 5.149698 4.633952 4.619288 4.804847 41 H 4.034679 3.830462 2.733424 3.865116 3.816602 42 H 5.526355 6.123499 5.431213 6.168418 6.054687 43 H 4.999590 5.062623 4.689743 5.088637 5.344989 44 H 2.720297 1.089660 2.184905 2.813099 4.225153 45 H 3.297641 1.089280 2.176737 2.737707 4.183423 46 H 6.079713 4.222620 2.784055 2.169343 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884008 4.244486 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542403 4.933603 3.763196 2.452127 2.418944 25 C 4.161033 3.753897 2.487157 3.717376 1.398332 26 C 3.869692 6.254450 5.761922 10.288481 6.767379 27 C 4.877306 7.243278 6.561747 10.530419 7.377864 28 C 6.126845 8.530639 7.910412 11.866055 8.755183 29 C 6.576016 8.989334 8.553951 12.910129 9.549259 30 C 5.870146 8.219076 7.962908 12.722896 9.093105 31 C 4.531452 6.861631 6.611899 11.479268 7.764563 32 H 6.785615 7.984455 7.082597 8.880179 7.163612 33 H 5.739861 7.647331 7.230523 11.274081 8.085481 34 H 2.440661 4.189983 3.175381 7.094631 3.780772 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742037 2.723898 4.581613 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784556 4.022156 2.686847 4.590155 2.148075 41 H 4.899757 7.145570 6.290589 9.775128 6.920366 42 H 7.639174 10.054603 9.629479 13.928092 10.619058 43 H 6.510920 8.775420 8.659516 13.611467 9.864679 44 H 3.387586 5.160672 5.010443 9.858853 6.122931 45 H 2.569566 3.956111 3.547202 8.105882 4.479178 46 H 2.769334 4.791485 4.198209 8.597394 5.102195 47 H 2.685134 4.464752 4.392193 9.447958 5.588137 48 H 3.436934 5.698757 5.407211 10.257779 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031856 9.070865 9.025885 7.925275 6.718624 27 C 8.702405 9.609333 9.366057 8.152008 7.069658 28 C 10.082509 10.990748 10.724972 9.489972 8.430676 29 C 10.839095 11.846288 11.706751 10.527131 9.387307 30 C 10.316617 11.422714 11.445226 10.360547 9.133043 31 C 8.963096 10.091967 10.173955 9.140531 7.882385 32 H 7.931795 8.370314 8.093416 7.335438 6.839703 33 H 9.088234 10.046366 10.106943 9.216665 8.168175 34 H 5.105166 5.995851 5.839339 4.726833 3.539160 35 H 6.797046 8.065454 8.393851 7.543035 6.170829 36 H 2.929237 4.246298 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263821 9.056503 8.681617 7.414659 6.433207 42 H 11.915810 12.912264 12.744344 11.544296 10.425925 43 H 11.040888 12.199068 12.305152 11.267150 10.007156 44 H 7.076832 8.229044 8.539992 7.771984 6.543489 45 H 5.409922 6.503107 6.797982 6.086263 4.904932 46 H 6.455311 7.445013 7.325341 6.172305 4.940645 47 H 6.782584 7.941464 8.097251 7.135676 5.821626 48 H 7.837349 8.942428 8.944957 7.838028 6.554885 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626407 5.613589 6.430558 7.190439 7.201401 33 H 3.165436 3.688506 4.093161 4.082775 3.605988 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037381 4.989132 5.046227 4.094194 36 H 7.308994 8.318932 9.601066 10.029746 9.215667 37 H 8.331555 9.142581 10.508448 11.151117 10.504482 38 H 10.046157 10.630375 12.013539 12.839047 12.368989 39 H 8.149246 8.192025 9.477459 10.607191 10.581986 40 H 5.905027 6.139420 7.478384 8.484705 8.322882 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987937 4.920306 4.975420 4.040130 45 H 3.460999 4.488557 5.708032 6.129171 5.423419 46 H 3.319641 3.649072 4.727866 5.433604 5.217413 47 H 4.007886 4.724293 5.633908 5.957105 5.405102 48 H 2.671976 3.194765 3.927398 4.236597 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466958 0.000000 33 H 3.108931 4.161381 0.000000 34 H 4.434602 5.023410 4.980987 0.000000 35 H 2.827892 7.126651 4.780270 3.483906 0.000000 36 H 7.860893 8.795348 8.574507 5.230627 5.211471 37 H 9.129055 8.392910 9.261697 5.632952 6.806446 38 H 11.022817 9.123000 10.880918 7.018056 8.931549 39 H 9.437776 7.381975 9.493308 5.012859 8.081817 40 H 7.130790 6.479139 7.590538 2.756859 5.632938 41 H 3.363414 5.279351 4.251633 3.182733 4.521269 42 H 3.383811 7.968821 4.847122 6.933352 6.052405 43 H 2.132495 7.987197 4.103337 6.554123 4.562693 44 H 2.799979 5.158773 2.678031 3.644724 2.561338 45 H 4.098933 4.602308 3.784080 2.559279 3.028761 46 H 4.242240 7.414979 6.258893 2.653853 3.060114 47 H 4.428868 8.596082 6.840321 3.882051 2.514177 48 H 3.069537 7.887992 5.750300 3.754837 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708599 2.455981 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470223 0.000000 41 H 8.221519 8.815269 10.099906 7.352047 5.457006 42 H 11.091015 12.233373 13.910212 11.583349 9.503067 43 H 9.723149 11.144937 13.113470 11.541422 9.239375 44 H 6.056332 7.087390 9.032887 8.286857 6.107809 45 H 4.864578 5.513136 7.318944 6.656136 4.598731 46 H 5.799040 6.885503 8.468987 6.399570 4.061878 47 H 5.351719 6.963010 8.869586 7.555365 5.164388 48 H 6.691920 8.110875 9.929654 8.105680 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478704 5.974526 4.513831 0.000000 45 H 4.571390 7.186930 6.069473 1.770136 0.000000 46 H 3.490850 6.387328 6.050779 4.763300 4.411523 47 H 4.893556 6.870222 5.983302 4.909177 4.829088 48 H 3.557945 5.131664 4.545013 4.417844 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520555015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2270 259. 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 2948 930. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000093 0.000000702 0.000000178 2 9 0.000000328 0.000001084 0.000000646 3 9 -0.000000457 0.000000442 -0.000000019 4 8 -0.000000240 0.000000034 -0.000000060 5 7 0.000000701 -0.000000173 0.000000328 6 7 0.000000715 -0.000000503 0.000000241 7 7 0.000000955 -0.000000511 0.000000447 8 7 -0.000000098 -0.000000120 0.000000093 9 7 -0.000000491 -0.000002100 -0.000001138 10 6 0.000000883 -0.000000895 0.000000362 11 6 0.000001090 0.000000006 0.000000474 12 6 0.000000405 0.000000037 0.000000425 13 6 0.000000226 0.000000512 0.000000060 14 6 -0.000000243 0.000000476 0.000000191 15 6 -0.000000467 0.000000873 -0.000000051 16 6 -0.000000471 0.000000627 0.000000031 17 6 -0.000000107 0.000000279 0.000000109 18 6 -0.000000042 -0.000000040 -0.000000375 19 6 -0.000000359 -0.000001788 -0.000000902 20 6 -0.000000223 -0.000000530 -0.000000268 21 6 -0.000000089 -0.000000656 -0.000000434 22 6 -0.000000073 -0.000001136 -0.000000541 23 6 -0.000000427 -0.000001312 -0.000000748 24 6 -0.000000487 -0.000001167 -0.000000743 25 6 -0.000000514 -0.000000744 -0.000000553 26 6 -0.000000014 0.000000499 0.000000263 27 6 -0.000000223 0.000000411 0.000000038 28 6 -0.000000023 0.000000499 0.000000088 29 6 -0.000000073 0.000000960 0.000000361 30 6 0.000000139 0.000001145 0.000000493 31 6 0.000000197 0.000000928 0.000000604 32 1 0.000000984 -0.000001121 0.000000160 33 1 0.000000889 0.000000183 0.000000650 34 1 -0.000000157 -0.000000152 -0.000000172 35 1 -0.000000050 0.000000931 0.000000313 36 1 -0.000000034 0.000000232 0.000000067 37 1 0.000000046 -0.000000499 -0.000000176 38 1 -0.000000039 -0.000001247 -0.000000524 39 1 -0.000000651 -0.000001344 -0.000000912 40 1 -0.000000565 -0.000000588 -0.000000587 41 1 -0.000000277 0.000000084 -0.000000152 42 1 -0.000000051 0.000001105 0.000000388 43 1 0.000000286 0.000001430 0.000000717 44 1 0.000000667 0.000000499 0.000000589 45 1 0.000000583 0.000000030 0.000000362 46 1 -0.000000809 0.000000549 -0.000000286 47 1 -0.000000795 0.000001032 -0.000000063 48 1 -0.000000638 0.000001038 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 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 0.000000192 RMS 0.000000039 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= -5.41D-11 DEPred=-3.67D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00273 0.00311 0.00415 0.00677 Eigenvalues --- 0.00859 0.01025 0.01473 0.01579 0.01651 Eigenvalues --- 0.01822 0.01911 0.02057 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02233 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02273 Eigenvalues --- 0.02293 0.02298 0.02307 0.02359 0.02511 Eigenvalues --- 0.02533 0.02536 0.02916 0.03239 0.04387 Eigenvalues --- 0.04727 0.04952 0.05196 0.05493 0.05535 Eigenvalues --- 0.05628 0.06015 0.06741 0.06846 0.07186 Eigenvalues --- 0.07359 0.08438 0.08563 0.09547 0.12767 Eigenvalues --- 0.15421 0.15761 0.15842 0.15982 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16012 Eigenvalues --- 0.16024 0.16100 0.16312 0.17297 0.17617 Eigenvalues --- 0.18849 0.19443 0.21295 0.22028 0.22236 Eigenvalues --- 0.22835 0.23153 0.23290 0.23439 0.23729 Eigenvalues --- 0.24146 0.24575 0.24834 0.24979 0.25002 Eigenvalues --- 0.25229 0.25710 0.25799 0.26162 0.26898 Eigenvalues --- 0.27897 0.29509 0.29717 0.30261 0.31612 Eigenvalues --- 0.32158 0.33091 0.34127 0.34581 0.34656 Eigenvalues --- 0.34711 0.34917 0.34941 0.35180 0.35514 Eigenvalues --- 0.35543 0.35572 0.35596 0.35654 0.35680 Eigenvalues --- 0.35810 0.35985 0.36024 0.36324 0.36374 Eigenvalues --- 0.38829 0.40537 0.41025 0.42574 0.42775 Eigenvalues --- 0.43305 0.43650 0.46083 0.46179 0.46939 Eigenvalues --- 0.47083 0.47277 0.47521 0.47858 0.48063 Eigenvalues --- 0.48383 0.48661 0.50655 0.51873 0.52326 Eigenvalues --- 0.52979 0.53195 0.54027 0.56485 0.60057 Eigenvalues --- 0.65488 0.67044 1.30667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.29421095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35194544D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 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2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 0.00000 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2.09439 A59 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 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0.00000 0.00000 0.00060 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 0.000012 0.000004 NO Predicted change in Energy=-3.550616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926435 6.673652 2 9 0 -1.989262 10.819220 2.821689 3 9 0 2.367749 9.376067 -0.054742 4 8 0 1.084467 8.418404 4.470011 5 7 0 1.125834 11.197516 5.089251 6 7 0 2.143263 10.918509 5.935563 7 7 0 2.702135 12.623064 4.566783 8 7 0 -0.492353 7.381518 6.489984 9 7 0 3.769322 4.254684 11.990083 10 6 0 3.060290 11.796617 5.583598 11 6 0 1.480230 12.213057 4.284108 12 6 0 -0.101826 10.427955 5.115921 13 6 0 -0.055081 9.191358 4.179725 14 6 0 -1.351196 8.339270 4.373893 15 6 0 -1.368966 7.117939 3.443986 16 6 0 -1.478358 7.879579 5.803359 17 6 0 -2.193855 7.228673 8.034167 18 6 0 -0.874541 7.012731 7.765493 19 6 0 2.985399 4.722489 11.278602 20 6 0 0.121014 6.429808 8.682264 21 6 0 -0.114467 6.371348 10.060179 22 6 0 0.818218 5.810034 10.914149 23 6 0 2.013890 5.301836 10.397238 24 6 0 2.264411 5.361856 9.023759 25 6 0 1.322474 5.922348 8.177972 26 6 0 0.069846 9.649358 2.730013 27 6 0 1.179018 9.294913 1.966265 28 6 0 1.283485 9.734330 0.658425 29 6 0 0.320695 10.524811 0.057915 30 6 0 -0.791108 10.885661 0.808385 31 6 0 -0.892898 10.445728 2.114706 32 1 0 4.018834 11.848002 6.080833 33 1 0 0.825188 12.618342 3.526564 34 1 0 0.912722 7.973417 5.322993 35 1 0 -2.207696 8.974789 4.140691 36 1 0 -2.744120 7.002882 8.934778 37 1 0 -1.027554 6.782123 10.475295 38 1 0 0.628882 5.770821 11.980399 39 1 0 3.191681 4.967661 8.624599 40 1 0 1.511234 5.963519 7.112523 41 1 0 1.954029 8.677469 2.398993 42 1 0 0.441068 10.847322 -0.969031 43 1 0 -1.579574 11.502616 0.394531 44 1 0 -0.929755 11.081051 4.841405 45 1 0 -0.240003 10.104689 6.146909 46 1 0 -0.486842 6.499189 3.616894 47 1 0 -2.259952 6.514110 3.627456 48 1 0 -1.377261 7.427889 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917679 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.482000 3.871533 5.596489 2.847567 0.000000 6 N 5.977067 5.175309 6.189771 3.085355 1.352498 7 N 7.665634 5.320565 5.658029 4.506150 2.188581 8 N 2.551363 5.245467 7.415649 2.764378 4.375205 9 N 9.342028 12.661511 13.163236 9.005359 10.139646 10 C 7.254537 5.837929 6.174913 4.068941 2.084567 11 C 6.630346 4.014825 5.259450 3.819762 1.343568 12 C 4.117876 2.996498 5.825892 2.421319 1.449167 13 C 4.045190 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875228 2.438843 3.849284 15 C 3.697786 3.804142 5.594933 2.960281 5.057061 16 C 1.734572 4.218160 7.165847 2.938745 4.277905 17 C 1.718390 6.332757 9.531525 4.986588 5.953535 18 C 2.540040 6.338230 8.789418 4.083360 5.355016 19 C 8.187416 11.551483 12.267109 7.976857 9.148334 20 C 3.984813 7.620140 9.490181 4.756662 6.053961 21 C 4.699689 8.700239 10.839804 6.072714 7.038492 22 C 6.072295 9.922792 11.637621 6.957112 7.940342 23 C 6.758200 10.190962 11.223567 6.760832 7.982632 24 C 6.291555 9.292052 9.926921 5.609936 7.129631 25 C 4.977350 7.977262 8.988790 4.476150 6.116066 26 C 5.273570 2.370001 3.620760 2.360572 3.012957 27 C 6.427566 3.618460 2.346089 2.654421 3.657290 28 C 7.590276 4.070328 1.346324 4.037258 4.668831 29 C 7.835904 3.614004 2.350049 4.948423 5.139565 30 C 6.923956 2.343795 3.605862 4.797149 4.700822 31 C 5.610594 1.356957 4.059864 3.683406 3.672654 32 H 8.042809 6.912136 6.817758 4.792432 3.126631 33 H 6.810501 3.413915 5.071252 4.312401 2.133337 34 H 4.118828 4.772486 5.744960 0.977286 3.239578 35 H 2.847528 2.278027 6.220722 3.355049 4.117366 36 H 2.453645 7.245971 10.610121 6.049457 6.881829 37 H 4.423398 8.706361 11.363903 6.572784 7.289872 38 H 6.768923 10.780676 12.683299 7.976414 8.785436 39 H 7.115220 9.734304 9.769537 5.797290 7.455032 40 H 4.919298 7.364955 7.984284 3.632005 5.624668 41 H 6.569806 4.507250 2.584573 2.261055 3.778099 42 H 8.867508 4.502982 2.590871 5.991392 6.106908 43 H 7.360178 2.554598 4.506152 5.763594 5.427035 44 H 4.183817 2.295727 6.144326 3.359272 2.073749 45 H 3.538256 3.824598 6.766959 2.722088 2.044119 46 H 4.193688 4.642443 5.468640 2.623014 5.181007 47 H 3.433609 4.388223 6.570007 3.939717 5.961098 48 H 4.592885 3.472089 4.882125 3.366830 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445690 6.432516 0.000000 9 N 9.149199 11.237173 7.628240 0.000000 10 C 1.317532 1.358382 5.738981 9.921015 0.000000 11 C 2.200630 1.319493 5.665752 11.311839 2.087747 12 C 2.439853 3.603090 3.364720 10.017443 3.477202 13 C 3.301322 4.419124 2.967157 9.999925 4.296949 14 C 4.615466 5.900643 2.476438 10.045392 5.733920 15 C 5.743521 6.938367 3.180570 10.374777 6.788687 16 C 4.729557 6.442538 1.300663 8.885581 5.999234 17 C 6.068741 8.068019 2.302818 7.749410 7.380884 18 C 5.264113 7.382425 1.381664 6.857072 6.567277 19 C 8.224836 10.370528 6.488147 1.157403 9.081958 20 C 5.637579 7.871200 2.467400 5.383584 6.858842 21 C 6.541137 8.786046 3.729549 4.825828 7.717021 22 C 7.255246 9.500294 4.874464 3.505105 8.323512 23 C 7.174281 9.384470 5.086547 2.591375 8.151581 24 C 6.358304 8.531201 4.254268 3.505662 7.339910 25 C 5.537483 7.735874 2.876122 4.827045 6.652655 26 C 4.023102 4.375568 4.426799 11.337440 4.657942 27 C 4.395584 4.489897 5.188313 11.514795 4.783598 28 C 5.476283 5.062866 6.534248 12.830135 5.627378 29 C 6.166319 5.513965 7.205057 13.913452 6.297304 30 C 5.907585 5.417275 6.681978 13.776710 6.202077 31 C 4.903136 4.865978 5.356573 12.553422 5.430084 32 H 2.098292 2.150992 6.361422 9.624966 1.081060 33 H 3.229555 2.145928 6.159716 12.257645 3.146792 34 H 3.250082 5.039154 1.920012 8.151026 4.392814 35 H 5.092196 6.131713 3.316639 10.936960 6.147875 36 H 6.943626 8.962562 3.345271 7.701455 8.240235 37 H 6.911797 9.107013 4.065516 5.629613 8.110753 38 H 8.082827 10.305985 5.830623 3.487281 9.118170 39 H 6.613825 8.678175 4.894424 3.488337 7.476603 40 H 5.131922 7.228318 2.532319 5.640006 6.225931 41 H 4.191109 4.563627 4.939684 10.716591 4.592886 42 H 7.111677 6.237862 8.277680 14.915723 7.120283 43 H 6.701024 6.082444 7.437744 14.683325 6.967151 44 H 3.266043 3.955230 4.073779 10.944597 4.121085 45 H 2.527237 4.182725 2.756273 9.189119 3.751250 46 H 5.641282 6.969484 3.005526 9.657279 6.671792 47 H 6.641866 7.926157 3.474316 10.554178 7.748313 48 H 6.090544 6.952415 4.187088 11.338856 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897792 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976849 2.526395 1.506938 2.481674 17 C 7.239194 4.809173 4.825268 3.916773 4.665026 18 C 6.686432 4.391022 4.275004 3.672854 4.350971 19 C 10.358431 8.947734 8.922407 8.919763 9.277924 20 C 7.391699 5.362242 5.284886 4.937156 5.489365 21 C 8.368490 6.395460 6.521941 6.142969 6.775336 22 C 9.240910 7.469346 7.586071 7.340187 7.892891 23 C 9.242301 7.658046 7.620137 7.538601 7.942900 24 C 8.367687 6.821703 6.596195 6.599914 6.886154 25 C 7.400006 5.630744 5.345097 5.240328 5.575294 26 C 3.313147 2.515600 1.525463 2.537328 2.998002 27 C 3.738809 3.583948 2.536361 3.621037 3.662662 28 C 4.396404 4.719054 3.806065 4.763658 4.651918 29 C 4.696318 5.076547 4.348405 5.118542 5.091877 30 C 4.359083 4.386282 3.844259 4.417086 4.634224 31 C 3.668991 3.103772 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221949 6.637927 7.639034 33 H 1.080374 2.860630 3.598015 4.874943 5.922462 34 H 4.401806 2.664008 1.930565 2.481927 3.077110 35 H 4.909964 2.738148 2.163835 1.091724 2.153313 36 H 8.162095 5.770313 5.884801 4.952559 5.661544 37 H 8.608997 6.547668 6.810603 6.305281 7.047598 38 H 10.072740 8.327298 8.545079 8.269013 8.869975 39 H 8.617696 7.278243 6.938153 7.076297 7.229242 40 H 6.859856 5.149716 4.633961 4.619285 4.804831 41 H 4.034665 3.830462 2.733424 3.865115 3.816600 42 H 5.526351 6.123499 5.431213 6.168417 6.054687 43 H 4.999593 5.062624 4.689743 5.088637 5.344990 44 H 2.720302 1.089660 2.184906 2.813102 4.225156 45 H 3.297643 1.089280 2.176737 2.737707 4.183422 46 H 6.079706 4.222620 2.784056 2.169344 1.091279 47 H 6.848222 4.710756 3.511996 2.171224 1.091846 48 H 5.884002 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487156 3.717376 1.398332 26 C 3.869692 6.254447 5.761921 10.288482 6.767379 27 C 4.877306 7.243276 6.561746 10.530418 7.377862 28 C 6.126845 8.530637 7.910410 11.866053 8.755181 29 C 6.576015 8.989332 8.553950 12.910128 9.549258 30 C 5.870145 8.219074 7.962907 12.722898 9.093105 31 C 4.531451 6.861629 6.611898 11.479270 7.764564 32 H 6.785609 7.984436 7.082587 8.880187 7.163607 33 H 5.739860 7.647328 7.230523 11.274089 8.085484 34 H 2.440660 4.189979 3.175379 7.094632 3.780771 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742038 2.723898 4.581614 2.158308 38 H 6.858800 5.066154 4.644141 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784555 4.022155 2.686845 4.590156 2.148075 41 H 4.899757 7.145567 6.290587 9.775124 6.920363 42 H 7.639173 10.054602 9.629477 13.928091 10.619057 43 H 6.510919 8.775418 8.659516 13.611469 9.864679 44 H 3.387587 5.160668 5.010446 9.858866 6.122938 45 H 2.569565 3.956102 3.547204 8.105896 4.479185 46 H 2.769334 4.791486 4.198203 8.597377 5.102184 47 H 2.685135 4.464759 4.392191 9.447944 5.588130 48 H 3.436934 5.698760 5.407208 10.257766 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031853 9.070864 9.025885 7.925279 6.718627 27 C 8.702401 9.609329 9.366055 8.152009 7.069659 28 C 10.082504 10.990744 10.724970 9.489971 8.430677 29 C 10.839092 11.846285 11.706749 10.527132 9.387308 30 C 10.316615 11.422713 11.445227 10.360549 9.133045 31 C 8.963095 10.091966 10.173956 9.140535 7.882388 32 H 7.931779 8.370302 8.093420 7.335455 6.839717 33 H 9.088234 10.046369 10.106950 9.216675 8.168184 34 H 5.105161 5.995847 5.839339 4.726837 3.539165 35 H 6.797047 8.065455 8.393852 7.543035 6.170829 36 H 2.929238 4.246298 5.260324 5.271268 4.275219 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263815 9.056497 8.681613 7.414658 6.433207 42 H 11.915806 12.912261 12.744343 11.544296 10.425925 43 H 11.040887 12.199068 12.305154 11.267153 10.007158 44 H 7.076835 8.229050 8.540003 7.771999 6.543503 45 H 5.409923 6.503112 6.797994 6.086281 4.904949 46 H 6.455303 7.445002 7.325325 6.172286 4.940628 47 H 6.782582 7.941458 8.097239 7.135660 5.821611 48 H 7.837344 8.942420 8.944945 7.838013 6.554872 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626415 5.613599 6.430571 7.190453 7.201413 33 H 3.165423 3.688484 4.093138 4.082758 3.605980 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037380 4.989131 5.046226 4.094193 36 H 7.308991 8.318930 9.601064 10.029744 9.215665 37 H 8.331550 9.142574 10.508442 11.151112 10.504478 38 H 10.046154 10.630369 12.013534 12.839043 12.368987 39 H 8.149251 8.192028 9.477461 10.607193 10.581990 40 H 5.905033 6.139424 7.478386 8.484708 8.322885 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987937 4.920305 4.975420 4.040129 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319642 3.649073 4.727867 5.433606 5.217416 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927396 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466966 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023411 4.980978 0.000000 35 H 2.827892 7.126653 4.780274 3.483905 0.000000 36 H 7.860890 8.795325 8.574504 5.230623 5.211472 37 H 9.129052 8.392881 9.261693 5.632944 6.806448 38 H 11.022816 9.122981 10.880919 7.018051 8.931551 39 H 9.437781 7.382006 9.493322 5.012866 8.081818 40 H 7.130795 6.479165 7.590549 2.756869 5.632937 41 H 3.363414 5.279360 4.251609 3.182733 4.521268 42 H 3.383811 7.968837 4.847106 6.933351 6.052404 43 H 2.132495 7.987208 4.103335 6.554122 4.562692 44 H 2.799979 5.158772 2.678039 3.644727 2.561342 45 H 4.098932 4.602304 3.784084 2.559283 3.028763 46 H 4.242242 7.414979 6.258883 2.653847 3.060114 47 H 4.428868 8.596082 6.840315 3.882046 2.514176 48 H 3.069538 7.887994 5.750290 3.754831 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282680 4.951696 4.298186 0.000000 40 H 4.744358 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815261 10.099899 7.352049 5.457010 42 H 11.091013 12.233368 13.910207 11.583351 9.503068 43 H 9.723147 11.144935 13.113469 11.541426 9.239378 44 H 6.056326 7.087388 9.032891 8.286876 6.107826 45 H 4.864568 5.513130 7.318946 6.656159 4.598753 46 H 5.799043 6.885499 8.468977 6.399548 4.061857 47 H 5.351727 6.963012 8.869583 7.555345 5.164367 48 H 6.691924 8.110874 9.929648 8.105663 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478703 5.974525 4.513831 0.000000 45 H 4.571390 7.186930 6.069473 1.770137 0.000000 46 H 3.490850 6.387330 6.050782 4.763303 4.411523 47 H 4.893555 6.870220 5.983302 4.909180 4.829089 48 H 3.557941 5.131663 4.545015 4.417847 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522332803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000010 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2852 2398. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 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 0.000000101 0.000000617 0.000000274 2 9 0.000000381 0.000001100 0.000000659 3 9 -0.000000397 0.000000406 -0.000000048 4 8 -0.000000112 -0.000000017 -0.000000110 5 7 0.000000792 -0.000000093 0.000000325 6 7 0.000000631 -0.000000675 0.000000085 7 7 0.000000951 -0.000000469 0.000000435 8 7 -0.000000095 0.000000089 -0.000000212 9 7 -0.000000549 -0.000002048 -0.000001188 10 6 0.000000992 -0.000000768 0.000000316 11 6 0.000000874 -0.000000150 0.000000667 12 6 0.000000544 0.000000235 0.000000398 13 6 0.000000021 0.000000272 0.000000193 14 6 -0.000000167 0.000000655 0.000000203 15 6 -0.000000600 0.000000850 -0.000000029 16 6 -0.000000308 0.000000517 0.000000029 17 6 -0.000000205 0.000000265 0.000000030 18 6 -0.000000264 -0.000000077 -0.000000060 19 6 -0.000000275 -0.000001855 -0.000000819 20 6 -0.000000197 -0.000000530 -0.000000265 21 6 -0.000000127 -0.000000716 -0.000000302 22 6 -0.000000222 -0.000001079 -0.000000563 23 6 -0.000000371 -0.000001315 -0.000000835 24 6 -0.000000466 -0.000001150 -0.000000751 25 6 -0.000000372 -0.000000744 -0.000000577 26 6 -0.000000037 0.000000580 0.000000258 27 6 -0.000000087 0.000000341 -0.000000013 28 6 -0.000000179 0.000000598 0.000000048 29 6 -0.000000054 0.000000958 0.000000401 30 6 0.000000197 0.000001109 0.000000547 31 6 0.000000081 0.000001008 0.000000406 32 1 0.000001027 -0.000001141 0.000000181 33 1 0.000000932 0.000000207 0.000000699 34 1 -0.000000169 -0.000000151 -0.000000145 35 1 -0.000000010 0.000000942 0.000000345 36 1 -0.000000025 0.000000243 0.000000037 37 1 0.000000065 -0.000000539 -0.000000171 38 1 -0.000000060 -0.000001258 -0.000000501 39 1 -0.000000637 -0.000001318 -0.000000926 40 1 -0.000000528 -0.000000593 -0.000000601 41 1 -0.000000290 0.000000070 -0.000000140 42 1 -0.000000052 0.000001099 0.000000410 43 1 0.000000299 0.000001423 0.000000743 44 1 0.000000619 0.000000465 0.000000568 45 1 0.000000510 0.000000024 0.000000362 46 1 -0.000000759 0.000000544 -0.000000270 47 1 -0.000000766 0.000001038 -0.000000072 48 1 -0.000000639 0.000001025 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002048 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 0.000000272 RMS 0.000000060 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= 4.23D-11 DEPred=-3.55D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00241 0.00304 0.00418 0.00717 Eigenvalues --- 0.00858 0.01025 0.01495 0.01567 0.01655 Eigenvalues --- 0.01822 0.01910 0.02046 0.02123 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02225 0.02233 Eigenvalues --- 0.02237 0.02241 0.02262 0.02266 0.02273 Eigenvalues --- 0.02295 0.02297 0.02305 0.02361 0.02505 Eigenvalues --- 0.02525 0.02541 0.02918 0.03245 0.04392 Eigenvalues --- 0.04733 0.04969 0.05207 0.05499 0.05537 Eigenvalues --- 0.05623 0.06013 0.06747 0.06922 0.07269 Eigenvalues --- 0.07500 0.08468 0.08555 0.09542 0.12748 Eigenvalues --- 0.15468 0.15800 0.15855 0.15982 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16013 Eigenvalues --- 0.16025 0.16108 0.16302 0.17321 0.17735 Eigenvalues --- 0.18832 0.19467 0.21319 0.22030 0.22285 Eigenvalues --- 0.22750 0.23104 0.23353 0.23456 0.23735 Eigenvalues --- 0.24153 0.24564 0.24834 0.24984 0.25000 Eigenvalues --- 0.25221 0.25716 0.25827 0.26179 0.27216 Eigenvalues --- 0.28001 0.29533 0.29801 0.30272 0.31833 Eigenvalues --- 0.32185 0.33100 0.34106 0.34589 0.34663 Eigenvalues --- 0.34716 0.34952 0.34959 0.35188 0.35516 Eigenvalues --- 0.35547 0.35572 0.35598 0.35673 0.35683 Eigenvalues --- 0.35810 0.35990 0.36033 0.36321 0.36401 Eigenvalues --- 0.38929 0.40623 0.41092 0.42580 0.42794 Eigenvalues --- 0.43330 0.43759 0.46100 0.46236 0.46952 Eigenvalues --- 0.47088 0.47282 0.47535 0.47875 0.48068 Eigenvalues --- 0.48448 0.48668 0.50643 0.51706 0.52327 Eigenvalues --- 0.52966 0.53205 0.54022 0.56569 0.60095 Eigenvalues --- 0.65667 0.67077 1.30806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.90349648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92894871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89731 A17 1.85717 0.00000 0.00000 0.00001 0.00001 1.85718 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 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 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 0.00000 -0.00001 -0.00001 2.14201 A41 2.15749 0.00000 0.00000 0.00001 0.00001 2.15749 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 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 -3.11454 -0.00000 0.00000 -0.00000 -0.00000 -3.11455 D5 1.27100 0.00000 0.00000 -0.00003 -0.00003 1.27097 D6 -0.83645 -0.00000 0.00000 -0.00003 -0.00003 -0.83648 D7 -2.93527 0.00000 0.00000 -0.00003 -0.00003 -2.93530 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 -0.00000 0.00000 0.00001 0.00001 3.11825 D10 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 -0.00001 -0.00001 -3.11614 D13 0.03454 0.00000 0.00000 -0.00001 -0.00001 0.03452 D14 -1.55929 0.00000 0.00000 0.00004 0.00004 -1.55925 D15 2.58154 0.00000 0.00000 0.00004 0.00004 2.58158 D16 0.54191 0.00000 0.00000 0.00004 0.00004 0.54196 D17 1.55260 0.00000 0.00000 0.00005 0.00005 1.55266 D18 -0.58975 0.00000 0.00000 0.00006 0.00006 -0.58969 D19 -2.62937 0.00000 0.00000 0.00006 0.00006 -2.62932 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 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 0.00000 0.00000 -0.00000 -0.00000 3.13344 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 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92700 0.00000 0.00000 0.00001 0.00001 0.92702 D31 3.04210 -0.00000 0.00000 0.00002 0.00002 3.04211 D32 -1.12250 0.00000 0.00000 0.00002 0.00002 -1.12249 D33 3.05277 0.00000 0.00000 0.00001 0.00001 3.05278 D34 -1.11532 0.00000 0.00000 0.00001 0.00001 -1.11531 D35 1.00326 0.00000 0.00000 0.00001 0.00001 1.00328 D36 -1.14012 0.00000 0.00000 0.00001 0.00001 -1.14012 D37 0.97497 0.00000 0.00000 0.00001 0.00001 0.97498 D38 3.09356 0.00000 0.00000 0.00001 0.00001 3.09356 D39 -1.05511 0.00000 0.00000 -0.00000 -0.00000 -1.05511 D40 1.07477 0.00000 0.00000 -0.00000 -0.00000 1.07477 D41 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D42 3.11860 0.00000 0.00000 -0.00001 -0.00001 3.11860 D43 -1.03470 0.00000 0.00000 -0.00001 -0.00001 -1.03471 D44 1.03073 0.00000 0.00000 -0.00001 -0.00001 1.03073 D45 1.00840 -0.00000 0.00000 -0.00000 -0.00000 1.00839 D46 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D47 -1.07947 0.00000 0.00000 -0.00000 -0.00000 -1.07948 D48 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D49 -3.13615 0.00000 0.00000 -0.00000 -0.00000 -3.13616 D50 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 D51 -1.05848 -0.00000 0.00000 -0.00000 -0.00000 -1.05848 D52 -2.10668 0.00000 0.00000 0.00000 0.00000 -2.10668 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00365 0.00000 0.00000 -0.00000 -0.00000 1.00364 D55 3.09770 0.00000 0.00000 -0.00000 -0.00000 3.09770 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14036 -0.00000 0.00000 -0.00001 -0.00001 -1.14037 D58 0.95370 -0.00000 0.00000 -0.00001 -0.00001 0.95369 D59 3.04423 -0.00000 0.00000 -0.00001 -0.00001 3.04422 D60 3.08027 0.00000 0.00000 -0.00000 -0.00000 3.08026 D61 -1.10886 0.00000 0.00000 -0.00000 -0.00000 -1.10887 D62 0.98167 0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38672 0.00000 0.00000 0.00007 0.00007 2.38678 D64 -0.78623 0.00000 0.00000 0.00006 0.00006 -0.78617 D65 -1.74358 0.00000 0.00000 0.00007 0.00007 -1.74351 D66 1.36666 0.00000 0.00000 0.00006 0.00006 1.36672 D67 0.32599 0.00000 0.00000 0.00007 0.00007 0.32606 D68 -2.84695 0.00000 0.00000 0.00006 0.00006 -2.84690 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84399 0.00000 0.00000 0.00002 0.00002 2.84401 D74 -0.29929 0.00000 0.00000 0.00002 0.00002 -0.29927 D75 -0.31125 0.00000 0.00000 0.00003 0.00003 -0.31122 D76 2.82865 0.00000 0.00000 0.00003 0.00003 2.82868 D77 3.12964 0.00000 0.00000 0.00000 0.00000 3.12965 D78 -0.02952 0.00000 0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 -0.00000 0.00000 0.00000 0.00000 -0.01028 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D84 3.14077 0.00000 0.00000 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0.01493 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12680 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000323 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.393009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978096 7.926351 6.673621 2 9 0 -1.989236 10.819259 2.821720 3 9 0 2.367717 9.376043 -0.054765 4 8 0 1.084458 8.418359 4.469986 5 7 0 1.125875 11.197481 5.089247 6 7 0 2.143340 10.918430 5.935500 7 7 0 2.702153 12.623057 4.566784 8 7 0 -0.492356 7.381527 6.489987 9 7 0 3.769337 4.254789 11.990131 10 6 0 3.060351 11.796559 5.583542 11 6 0 1.480235 12.213064 4.284141 12 6 0 -0.101790 10.427929 5.115933 13 6 0 -0.055076 9.191340 4.179723 14 6 0 -1.351206 8.339278 4.373892 15 6 0 -1.369014 7.117961 3.443967 16 6 0 -1.478366 7.879564 5.803353 17 6 0 -2.193881 7.228594 8.034137 18 6 0 -0.874554 7.012705 7.765484 19 6 0 2.985410 4.722572 11.278639 20 6 0 0.121006 6.429808 8.682266 21 6 0 -0.114512 6.371294 10.060173 22 6 0 0.818179 5.810006 10.914154 23 6 0 2.013895 5.301889 10.397263 24 6 0 2.264453 5.361964 9.023793 25 6 0 1.322509 5.922428 8.177994 26 6 0 0.069846 9.649355 2.730013 27 6 0 1.179003 9.294894 1.966252 28 6 0 1.283468 9.734322 0.658415 29 6 0 0.320688 10.524829 0.057922 30 6 0 -0.791100 10.885694 0.808406 31 6 0 -0.892888 10.445751 2.114723 32 1 0 4.018917 11.847917 6.080739 33 1 0 0.825160 12.618388 3.526647 34 1 0 0.912721 7.973390 5.322979 35 1 0 -2.207696 8.974819 4.140711 36 1 0 -2.744155 7.002772 8.934735 37 1 0 -1.027633 6.782006 10.475275 38 1 0 0.628813 5.770752 11.980397 39 1 0 3.191756 4.967832 8.624648 40 1 0 1.511300 5.963638 7.112553 41 1 0 1.954005 8.677431 2.398967 42 1 0 0.441058 10.847347 -0.969022 43 1 0 -1.579557 11.502670 0.394566 44 1 0 -0.929716 11.081036 4.841437 45 1 0 -0.239955 10.104653 6.146919 46 1 0 -0.486899 6.499193 3.616853 47 1 0 -2.260009 6.514146 3.627442 48 1 0 -1.377319 7.427926 2.397722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917713 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647841 4.234229 4.799718 0.000000 5 N 5.482072 3.871518 5.596487 2.847580 0.000000 6 N 5.977162 5.175293 6.189716 3.085339 1.352497 7 N 7.665705 5.320533 5.658061 4.506194 2.188581 8 N 2.551364 5.245459 7.415653 2.764375 4.375186 9 N 9.342028 12.661484 13.163256 9.005357 10.139578 10 C 7.254628 5.837903 6.174880 4.068954 2.084567 11 C 6.630403 4.014798 5.259507 3.819811 1.343568 12 C 4.117939 2.996499 5.825895 2.421322 1.449166 13 C 4.045216 2.869715 4.882103 1.407228 2.499296 14 C 2.847109 2.994433 5.875226 2.438842 3.849284 15 C 3.697743 3.804139 5.594929 2.960283 5.057064 16 C 1.734573 4.218167 7.165847 2.938747 4.277919 17 C 1.718390 6.332776 9.531530 4.986604 5.953589 18 C 2.540040 6.338231 8.789425 4.083369 5.355027 19 C 8.187417 11.551458 12.267127 7.976855 9.148272 20 C 3.984813 7.620132 9.490191 4.756666 6.053945 21 C 4.699686 8.700240 10.839832 6.072741 7.038518 22 C 6.072293 9.922786 11.637649 6.957133 7.940346 23 C 6.758201 10.190941 11.223583 6.760832 7.982582 24 C 6.291558 9.292021 9.926919 5.609911 7.129535 25 C 4.977354 7.977236 8.988785 4.476122 6.115980 26 C 5.273588 2.370001 3.620760 2.360571 3.012951 27 C 6.427574 3.618460 2.346089 2.654419 3.657288 28 C 7.590282 4.070328 1.346324 4.037256 4.668826 29 C 7.835913 3.614004 2.350049 4.948421 5.139554 30 C 6.923973 2.343795 3.605862 4.797148 4.700809 31 C 5.610617 1.356958 4.059864 3.683406 3.672641 32 H 8.042908 6.912109 6.817700 4.792435 3.126630 33 H 6.810537 3.413886 5.071370 4.312466 2.133337 34 H 4.118847 4.772486 5.744962 0.977286 3.239572 35 H 2.847531 2.278030 6.220724 3.355048 4.117359 36 H 2.453643 7.245994 10.610126 6.049475 6.881896 37 H 4.423393 8.706377 11.363942 6.572828 7.289946 38 H 6.768919 10.780676 12.683337 7.976447 8.785465 39 H 7.115224 9.734262 9.769523 5.797245 7.454894 40 H 4.919307 7.364920 7.984260 3.631942 5.624537 41 H 6.569811 4.507250 2.584573 2.261051 3.778103 42 H 8.867516 4.502982 2.590871 5.991391 6.106897 43 H 7.360197 2.554597 4.506153 5.763593 5.427019 44 H 4.183874 2.295728 6.144336 3.359274 2.073746 45 H 3.538337 3.824604 6.766958 2.722087 2.044122 46 H 4.193647 4.642438 5.468627 2.623014 5.181013 47 H 3.433538 4.388223 6.570004 3.939717 5.961100 48 H 4.592845 3.472082 4.882126 3.366836 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.445676 6.432514 0.000000 9 N 9.149127 11.237120 7.628243 0.000000 10 C 1.317533 1.358382 5.738979 9.920954 0.000000 11 C 2.200630 1.319493 5.665741 11.311781 2.087746 12 C 2.439855 3.603088 3.364689 10.017379 3.477203 13 C 3.301307 4.419141 2.967147 9.999907 4.296948 14 C 4.615463 5.900651 2.476442 10.045401 5.733924 15 C 5.743513 6.938386 3.180603 10.374840 6.788692 16 C 4.729580 6.442559 1.300663 8.885584 5.999260 17 C 6.068826 8.068080 2.302818 7.749410 7.380967 18 C 5.264145 7.382450 1.381665 6.857073 6.567314 19 C 8.224772 10.370482 6.488150 1.157403 9.081907 20 C 5.637578 7.871203 2.467401 5.383585 6.858852 21 C 6.541198 8.786095 3.729552 4.825827 7.717090 22 C 7.255277 9.500322 4.874467 3.505104 8.323555 23 C 7.174233 9.384438 5.086550 2.591374 8.151547 24 C 6.358187 8.531119 4.254269 3.505662 7.339809 25 C 5.537381 7.735805 2.876122 4.827045 6.652570 26 C 4.023068 4.375576 4.426796 11.337431 4.657921 27 C 4.395537 4.489924 5.188314 11.514801 4.783574 28 C 5.476232 5.062885 6.534250 12.830144 5.627345 29 C 6.166272 5.513961 7.205058 13.913453 6.297263 30 C 5.907547 5.417255 6.681976 13.776699 6.202038 31 C 4.903106 4.865961 5.356569 12.553407 5.430054 32 H 2.098291 2.150993 6.361423 9.624904 1.081060 33 H 3.229555 2.145928 6.159703 12.257590 3.146792 34 H 3.250057 5.039177 1.920013 8.151022 4.392816 35 H 5.092191 6.131704 3.316635 10.936955 6.147869 36 H 6.943731 8.962637 3.345272 7.701455 8.240338 37 H 6.911920 9.107109 4.065521 5.629612 8.110882 38 H 8.082893 10.306041 5.830627 3.487280 9.118250 39 H 6.613646 8.678043 4.894424 3.488338 7.476436 40 H 5.131753 7.228203 2.532318 5.640005 6.225784 41 H 4.191061 4.563674 4.939686 10.716604 4.592873 42 H 7.111628 6.237855 8.277681 14.915727 7.120238 43 H 6.700989 6.082410 7.437741 14.683309 6.967108 44 H 3.266051 3.955216 4.073742 10.944522 4.121083 45 H 2.527257 4.182725 2.756232 9.189039 3.751261 46 H 5.641272 6.969514 3.005569 9.657363 6.671801 47 H 6.641863 7.926172 3.474351 10.554253 7.748319 48 H 6.090529 6.952431 4.187117 11.338923 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526141 0.000000 13 C 3.391002 1.551716 0.000000 14 C 4.799097 2.544431 1.563223 0.000000 15 C 5.897812 3.918829 2.562552 1.535152 0.000000 16 C 5.462650 2.976856 2.526398 1.506939 2.481673 17 C 7.239236 4.809211 4.825284 3.916773 4.665009 18 C 6.686443 4.391019 4.275007 3.672858 4.350986 19 C 10.358379 8.947673 8.922391 8.919772 9.277983 20 C 7.391688 5.362215 5.284881 4.937162 5.489398 21 C 8.368515 6.395464 6.521954 6.142976 6.775357 22 C 9.240917 7.469332 7.586077 7.340195 7.892924 23 C 9.242261 7.657993 7.620123 7.538609 7.942953 24 C 8.367609 6.821619 6.596163 6.599922 6.886223 25 C 7.399937 5.630665 5.345064 5.240335 5.575357 26 C 3.313173 2.515601 1.525464 2.537328 2.998001 27 C 3.738859 3.583949 2.536362 3.621035 3.662660 28 C 4.396449 4.719056 3.806066 4.763657 4.651914 29 C 4.696341 5.076549 4.348406 5.118541 5.091871 30 C 4.359084 4.386284 3.844261 4.417086 4.634219 31 C 3.668990 3.103774 2.557283 3.122680 3.614937 32 H 3.131453 4.464016 5.221942 6.637928 7.639034 33 H 1.080374 2.860625 3.598052 4.874954 5.922494 34 H 4.401829 2.663994 1.930562 2.481936 3.077135 35 H 4.909953 2.738143 2.163833 1.091724 2.153314 36 H 8.162147 5.770359 5.884821 4.952559 5.661520 37 H 8.609061 6.547709 6.810634 6.305288 7.047602 38 H 10.072768 8.327301 8.545095 8.269021 8.870001 39 H 8.617580 7.278131 6.938105 7.076304 7.229324 40 H 6.859752 5.149606 4.633906 4.619293 4.804913 41 H 4.034729 3.830463 2.733423 3.865113 3.816599 42 H 5.526373 6.123502 5.431214 6.168417 6.054681 43 H 4.999579 5.062625 4.689744 5.088638 5.344984 44 H 2.720281 1.089660 2.184905 2.813093 4.225148 45 H 3.297635 1.089280 2.176737 2.737709 4.183426 46 H 6.079738 4.222620 2.784053 2.169343 1.091279 47 H 6.848237 4.710755 3.511995 2.171225 1.091846 48 H 5.884024 4.244486 2.834340 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228451 1.363600 0.000000 19 C 7.737613 6.605451 5.699674 0.000000 20 C 3.598323 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027137 2.500933 3.716512 1.399114 22 C 5.973062 4.402203 3.771730 2.451989 2.418993 23 C 6.320151 5.196338 4.265710 1.433971 2.792211 24 C 5.542404 4.933605 3.763197 2.452128 2.418945 25 C 4.161035 3.753900 2.487158 3.717377 1.398332 26 C 3.869695 6.254460 5.761926 10.288475 6.767379 27 C 4.877307 7.243285 6.561752 10.530422 7.377867 28 C 6.126846 8.530645 7.910417 11.866061 8.755188 29 C 6.576017 8.989340 8.553955 12.910129 9.549261 30 C 5.870149 8.219085 7.962911 12.722888 9.093103 31 C 4.531456 6.861643 6.611902 11.479256 7.764561 32 H 6.785638 7.984533 7.082633 8.880138 7.163627 33 H 5.739867 7.647349 7.230522 11.274040 8.085466 34 H 2.440668 4.189997 3.175389 7.094628 3.780776 35 H 2.120350 4.267114 4.331991 9.797957 5.703127 36 H 3.489490 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742030 2.723898 4.581612 2.158308 38 H 6.858802 5.066149 4.644141 2.672956 3.401454 39 H 6.184491 5.870675 4.631905 2.673275 3.401499 40 H 3.784558 4.022163 2.686849 4.590155 2.148076 41 H 4.899756 7.145574 6.290594 9.775136 6.920372 42 H 7.639175 10.054609 9.629482 13.928094 10.619061 43 H 6.510923 8.775430 8.659518 13.611455 9.864676 44 H 3.387584 5.160694 5.010431 9.858796 6.122901 45 H 2.569576 3.956151 3.547198 8.105820 4.479147 46 H 2.769335 4.791473 4.198227 8.597457 5.102232 47 H 2.685130 4.464726 4.392203 9.448014 5.588166 48 H 3.436934 5.698744 5.407223 10.257828 6.537333 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384469 0.000000 26 C 8.031868 9.070874 9.025880 7.925257 6.718605 27 C 8.702424 9.609349 9.366060 8.151996 7.069644 28 C 10.082527 10.990765 10.724977 9.489963 8.430666 29 C 10.839109 11.846300 11.706751 10.527120 9.387296 30 C 10.316626 11.422720 11.445220 10.360530 9.133027 31 C 8.963104 10.091970 10.173945 9.140511 7.882366 32 H 7.931868 8.370364 8.093390 7.335346 6.839628 33 H 9.088241 10.046361 10.106909 9.216608 8.168125 34 H 5.105186 5.995865 5.839337 4.726812 3.539136 35 H 6.797043 8.065450 8.393848 7.543032 6.170826 36 H 2.929231 4.246293 5.260325 5.271274 4.275226 37 H 1.083874 2.131764 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140582 1.082823 41 H 8.263843 9.056524 8.681625 7.414649 6.433194 42 H 11.915824 12.912277 12.744346 11.544287 10.425915 43 H 11.040894 12.199070 12.305143 11.267132 10.007140 44 H 7.076824 8.229021 8.539941 7.771912 6.543422 45 H 5.409922 6.503089 6.797926 6.086178 4.904851 46 H 6.455339 7.445052 7.325399 6.172376 4.940711 47 H 6.782595 7.941488 8.097302 7.135747 5.821692 48 H 7.837366 8.942454 8.945000 7.838082 6.554933 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626384 5.613558 6.430518 7.190395 7.201363 33 H 3.165482 3.688583 4.093243 4.082834 3.606017 34 H 3.200433 3.617306 4.999649 5.880576 5.636124 35 H 2.762655 4.037382 4.989133 5.046229 4.094196 36 H 7.309007 8.318940 9.601072 10.029754 9.215679 37 H 8.331580 9.142610 10.508477 11.151140 10.504502 38 H 10.046173 10.630399 12.013564 12.839065 12.369000 39 H 8.149215 8.192001 9.477439 10.607169 10.581960 40 H 5.904994 6.139389 7.478359 8.484682 8.322857 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739880 3.987943 4.920314 4.975429 4.040137 45 H 3.461000 4.488556 5.708033 6.129173 5.423422 46 H 3.319635 3.649063 4.727855 5.433593 5.217404 47 H 4.007885 4.724290 5.633904 5.957101 5.405098 48 H 2.671975 3.194765 3.927396 4.236591 3.850420 31 32 33 34 35 31 C 0.000000 32 H 6.466930 0.000000 33 H 3.108950 4.161381 0.000000 34 H 4.434602 5.023407 4.981012 0.000000 35 H 2.827895 7.126648 4.780260 3.483908 0.000000 36 H 7.860907 8.795445 8.574530 5.230642 5.211471 37 H 9.129075 8.393037 9.261729 5.632985 6.806444 38 H 11.022827 9.123086 10.880926 7.018078 8.931545 39 H 9.437745 7.381818 9.493229 5.012823 8.081814 40 H 7.130761 6.479005 7.590467 2.756804 5.632937 41 H 3.363413 5.279326 4.251717 3.182734 4.521268 42 H 3.383811 7.968773 4.847181 6.933353 6.052407 43 H 2.132495 7.987157 4.103344 6.554123 4.562696 44 H 2.799985 5.158773 2.678005 3.644712 2.561328 45 H 4.098936 4.602319 3.784067 2.559262 3.028762 46 H 4.242233 7.414982 6.258929 2.653876 3.060113 47 H 4.428866 8.596086 6.840336 3.882068 2.514178 48 H 3.069532 7.887984 5.750329 3.754856 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316991 0.000000 38 H 4.708592 2.455980 0.000000 39 H 6.282688 4.951695 4.298186 0.000000 40 H 4.744369 4.292296 4.950949 2.470222 0.000000 41 H 8.221524 8.815302 10.099936 7.352024 5.456972 42 H 11.091021 12.233396 13.910231 11.583330 9.503046 43 H 9.723161 11.144953 13.113477 11.541395 9.239352 44 H 6.056362 7.087410 9.032878 8.286765 6.107724 45 H 4.864627 5.513173 7.318942 6.656028 4.598624 46 H 5.799023 6.885515 8.469020 6.399654 4.061962 47 H 5.351683 6.962996 8.869599 7.555455 5.164477 48 H 6.691901 8.110879 9.929675 8.105746 5.719955 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478708 5.974535 4.513838 0.000000 45 H 4.571386 7.186933 6.069478 1.770135 0.000000 46 H 3.490842 6.387316 6.050770 4.763296 4.411526 47 H 4.893554 6.870217 5.983300 4.909170 4.829092 48 H 3.557947 5.131657 4.545005 4.417839 4.744992 46 47 48 46 H 0.000000 47 H 1.773205 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off 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 0.0724519 0.0654876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4514798659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000039 -0.000031 0.000031 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2933. 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 3.89D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000151 0.000000778 0.000000142 2 9 0.000000498 0.000000984 0.000000598 3 9 -0.000000397 0.000000435 -0.000000097 4 8 -0.000000206 -0.000000120 0.000000198 5 7 0.000000508 0.000000376 -0.000000076 6 7 0.000000734 -0.000000050 0.000000645 7 7 0.000000746 -0.000000251 0.000000571 8 7 -0.000000184 -0.000000218 0.000000163 9 7 -0.000000640 -0.000002005 -0.000001305 10 6 0.000001089 -0.000001587 0.000000248 11 6 0.000001317 -0.000000305 0.000000529 12 6 0.000000276 -0.000000694 0.000000370 13 6 0.000000194 0.000001169 -0.000000201 14 6 -0.000000312 0.000000034 0.000000388 15 6 -0.000000232 0.000001101 0.000000064 16 6 -0.000000462 0.000000784 0.000000089 17 6 -0.000000320 0.000000410 0.000000007 18 6 0.000000198 -0.000000036 -0.000000715 19 6 -0.000000187 -0.000001908 -0.000000702 20 6 -0.000000167 -0.000000578 -0.000000024 21 6 -0.000000084 -0.000000629 -0.000000674 22 6 0.000000260 -0.000001264 -0.000000698 23 6 -0.000000653 -0.000001192 -0.000000748 24 6 -0.000000593 -0.000001120 -0.000000640 25 6 -0.000000450 -0.000000834 -0.000000524 26 6 -0.000000233 0.000000461 0.000000382 27 6 -0.000000033 0.000000396 -0.000000128 28 6 -0.000000139 0.000000447 0.000000461 29 6 -0.000000092 0.000001045 0.000000195 30 6 0.000000291 0.000001107 0.000000384 31 6 0.000000029 0.000000973 0.000000985 32 1 0.000001008 -0.000001002 0.000000127 33 1 0.000000868 0.000000191 0.000000608 34 1 -0.000000104 -0.000000196 -0.000000196 35 1 -0.000000176 0.000000973 0.000000245 36 1 0.000000023 0.000000206 0.000000103 37 1 -0.000000003 -0.000000458 -0.000000160 38 1 -0.000000024 -0.000001240 -0.000000508 39 1 -0.000000670 -0.000001376 -0.000000898 40 1 -0.000000622 -0.000000558 -0.000000618 41 1 -0.000000288 0.000000130 -0.000000211 42 1 -0.000000089 0.000001108 0.000000417 43 1 0.000000259 0.000001428 0.000000690 44 1 0.000000610 0.000000607 0.000000481 45 1 0.000000697 0.000000010 0.000000426 46 1 -0.000000898 0.000000520 -0.000000349 47 1 -0.000000877 0.000000942 -0.000000071 48 1 -0.000000624 0.000001010 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000123 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 90 DE= 2.91D-11 DEPred=-5.39D-11 R=-5.40D-01 Trust test=-5.40D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00284 0.00302 0.00415 0.00656 Eigenvalues --- 0.00852 0.01024 0.01480 0.01569 0.01651 Eigenvalues --- 0.01822 0.01910 0.02053 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02233 Eigenvalues --- 0.02236 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02293 0.02298 0.02306 0.02356 0.02506 Eigenvalues --- 0.02530 0.02536 0.02924 0.03246 0.04380 Eigenvalues --- 0.04731 0.04940 0.05207 0.05509 0.05537 Eigenvalues --- 0.05628 0.06025 0.06743 0.06942 0.07247 Eigenvalues --- 0.07338 0.08466 0.08556 0.09532 0.12794 Eigenvalues --- 0.15428 0.15834 0.15878 0.15991 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16021 Eigenvalues --- 0.16026 0.16141 0.16304 0.17300 0.17665 Eigenvalues --- 0.18873 0.19465 0.21288 0.22029 0.22245 Eigenvalues --- 0.22865 0.23172 0.23300 0.23473 0.23745 Eigenvalues --- 0.24133 0.24571 0.24848 0.24987 0.25001 Eigenvalues --- 0.25235 0.25712 0.25822 0.26154 0.26784 Eigenvalues --- 0.28070 0.29536 0.29774 0.30238 0.31865 Eigenvalues --- 0.32453 0.33092 0.34110 0.34588 0.34687 Eigenvalues --- 0.34719 0.34940 0.35013 0.35313 0.35520 Eigenvalues --- 0.35560 0.35572 0.35596 0.35672 0.35707 Eigenvalues --- 0.35826 0.36000 0.36051 0.36334 0.36363 Eigenvalues --- 0.38793 0.40586 0.41175 0.42585 0.42798 Eigenvalues --- 0.43224 0.43672 0.46109 0.46154 0.47032 Eigenvalues --- 0.47085 0.47293 0.47491 0.47924 0.48271 Eigenvalues --- 0.48436 0.48685 0.50754 0.51725 0.52422 Eigenvalues --- 0.52953 0.53450 0.54033 0.56490 0.60099 Eigenvalues --- 0.65324 0.67106 1.31008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.01639509D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40359 0.59641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89731 -0.00000 0.00000 -0.00000 0.00000 1.89732 A17 1.85718 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 -0.00000 0.00000 -0.00000 1.91524 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 -0.00000 0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 -0.00000 0.00000 2.14201 A41 2.15749 -0.00000 -0.00000 -0.00000 -0.00000 2.15749 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 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D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000173 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.597433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926405 6.673641 2 9 0 -1.989250 10.819237 2.821703 3 9 0 2.367735 9.376057 -0.054752 4 8 0 1.084464 8.418385 4.470001 5 7 0 1.125851 11.197503 5.089248 6 7 0 2.143298 10.918477 5.935532 7 7 0 2.702140 12.623063 4.566777 8 7 0 -0.492354 7.381521 6.489986 9 7 0 3.769326 4.254725 11.990104 10 6 0 3.060317 11.796593 5.583566 11 6 0 1.480229 12.213062 4.284120 12 6 0 -0.101810 10.427944 5.115926 13 6 0 -0.055078 9.191351 4.179725 14 6 0 -1.351199 8.339273 4.373893 15 6 0 -1.368984 7.117947 3.443980 16 6 0 -1.478361 7.879574 5.803358 17 6 0 -2.193865 7.228644 8.034156 18 6 0 -0.874546 7.012721 7.765490 19 6 0 2.985402 4.722521 11.278618 20 6 0 0.121010 6.429808 8.682266 21 6 0 -0.114490 6.371319 10.060176 22 6 0 0.818198 5.810015 10.914151 23 6 0 2.013891 5.301856 10.397249 24 6 0 2.264430 5.361905 9.023775 25 6 0 1.322490 5.922386 8.177983 26 6 0 0.069846 9.649357 2.730013 27 6 0 1.179012 9.294905 1.966259 28 6 0 1.283477 9.734326 0.658421 29 6 0 0.320692 10.524819 0.057918 30 6 0 -0.791105 10.885675 0.808395 31 6 0 -0.892893 10.445738 2.114714 32 1 0 4.018872 11.847967 6.080782 33 1 0 0.825171 12.618364 3.526599 34 1 0 0.912722 7.973405 5.322987 35 1 0 -2.207695 8.974801 4.140699 36 1 0 -2.744134 7.002842 8.934762 37 1 0 -1.027592 6.782063 10.475286 38 1 0 0.628847 5.770780 11.980397 39 1 0 3.191715 4.967740 8.624621 40 1 0 1.511266 5.963578 7.112538 41 1 0 1.954019 8.677452 2.398981 42 1 0 0.441063 10.847333 -0.969027 43 1 0 -1.579567 11.502639 0.394547 44 1 0 -0.929739 11.081043 4.841420 45 1 0 -0.239979 10.104673 6.146914 46 1 0 -0.486865 6.499189 3.616880 47 1 0 -2.259974 6.514124 3.627451 48 1 0 -1.377282 7.427902 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917690 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647831 4.234229 4.799720 0.000000 5 N 5.482027 3.871524 5.596488 2.847574 0.000000 6 N 5.977107 5.175300 6.189744 3.085348 1.352498 7 N 7.665661 5.320546 5.658040 4.506169 2.188581 8 N 2.551363 5.245463 7.415651 2.764377 4.375200 9 N 9.342028 12.661499 13.163246 9.005359 10.139622 10 C 7.254575 5.837914 6.174893 4.068945 2.084567 11 C 6.630366 4.014810 5.259475 3.819785 1.343568 12 C 4.117899 2.996498 5.825894 2.421320 1.449167 13 C 4.045200 2.869714 4.882103 1.407229 2.499295 14 C 2.847110 2.994432 5.875227 2.438842 3.849284 15 C 3.697770 3.804143 5.594931 2.960281 5.057063 16 C 1.734572 4.218161 7.165847 2.938746 4.277911 17 C 1.718390 6.332763 9.531527 4.986595 5.953557 18 C 2.540040 6.338230 8.789422 4.083364 5.355022 19 C 8.187417 11.551472 12.267118 7.976857 9.148313 20 C 3.984813 7.620136 9.490187 4.756665 6.053958 21 C 4.699687 8.700241 10.839819 6.072728 7.038510 22 C 6.072294 9.922791 11.637635 6.957123 7.940351 23 C 6.758201 10.190953 11.223576 6.760832 7.982615 24 C 6.291557 9.292037 9.926920 5.609924 7.129591 25 C 4.977352 7.977249 8.988788 4.476136 6.116029 26 C 5.273577 2.370001 3.620760 2.360572 3.012954 27 C 6.427569 3.618460 2.346089 2.654421 3.657289 28 C 7.590277 4.070327 1.346324 4.037258 4.668828 29 C 7.835906 3.614004 2.350049 4.948422 5.139559 30 C 6.923962 2.343795 3.605862 4.797149 4.700814 31 C 5.610602 1.356957 4.059864 3.683406 3.672646 32 H 8.042852 6.912121 6.817726 4.792432 3.126631 33 H 6.810511 3.413898 5.071306 4.312431 2.133336 34 H 4.118836 4.772486 5.744961 0.977286 3.239578 35 H 2.847529 2.278028 6.220721 3.355049 4.117363 36 H 2.453644 7.245978 10.610123 6.049464 6.881856 37 H 4.423395 8.706370 11.363924 6.572806 7.289913 38 H 6.768921 10.780678 12.683319 7.976431 8.785458 39 H 7.115222 9.734283 9.769530 5.797269 7.454972 40 H 4.919303 7.364936 7.984272 3.631974 5.624608 41 H 6.569808 4.507250 2.584573 2.261054 3.778102 42 H 8.867509 4.502982 2.590871 5.991392 6.106902 43 H 7.360184 2.554597 4.506153 5.763593 5.427026 44 H 4.183835 2.295726 6.144332 3.359273 2.073748 45 H 3.538288 3.824601 6.766958 2.722087 2.044120 46 H 4.193672 4.642443 5.468637 2.623014 5.181011 47 H 3.433582 4.388225 6.570005 3.939717 5.961099 48 H 4.592870 3.472089 4.882124 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432518 0.000000 9 N 9.149175 11.237159 7.628241 0.000000 10 C 1.317533 1.358382 5.738984 9.920997 0.000000 11 C 2.200630 1.319493 5.665749 11.311820 2.087747 12 C 2.439854 3.603089 3.364707 10.017417 3.477203 13 C 3.301315 4.419130 2.967154 9.999918 4.296947 14 C 4.615465 5.900646 2.476439 10.045396 5.733921 15 C 5.743517 6.938374 3.180582 10.374801 6.788687 16 C 4.729568 6.442547 1.300663 8.885582 5.999246 17 C 6.068779 8.068045 2.302818 7.749411 7.380920 18 C 5.264130 7.382438 1.381664 6.857073 6.567296 19 C 8.224815 10.370516 6.488148 1.157403 9.081945 20 C 5.637584 7.871206 2.467401 5.383585 6.858852 21 C 6.541173 8.786076 3.729551 4.825828 7.717061 22 C 7.255269 9.500317 4.874466 3.505105 8.323542 23 C 7.174267 9.384464 5.086549 2.591375 8.151574 24 C 6.358256 8.531169 4.254268 3.505662 7.339870 25 C 5.537440 7.735846 2.876121 4.827045 6.652620 26 C 4.023085 4.375569 4.426798 11.337437 4.657929 27 C 4.395561 4.489906 5.188314 11.514799 4.783583 28 C 5.476258 5.062870 6.534250 12.830140 5.627358 29 C 6.166295 5.513958 7.205058 13.913454 6.297281 30 C 5.907565 5.417261 6.681977 13.776706 6.202055 31 C 4.903120 4.865966 5.356572 12.553416 5.430066 32 H 2.098292 2.150992 6.361427 9.624950 1.081060 33 H 3.229555 2.145928 6.159712 12.257626 3.146792 34 H 3.250074 5.039166 1.920013 8.151025 4.392817 35 H 5.092195 6.131708 3.316637 10.936958 6.147873 36 H 6.943671 8.962593 3.345271 7.701456 8.240280 37 H 6.911862 9.107067 4.065519 5.629612 8.110822 38 H 8.082868 10.306022 5.830625 3.487281 9.118219 39 H 6.613747 8.678119 4.894423 3.488337 7.476531 40 H 5.131845 7.228265 2.532316 5.640006 6.225864 41 H 4.191087 4.563646 4.939686 10.716598 4.592877 42 H 7.111652 6.237854 8.277680 14.915726 7.120257 43 H 6.701006 6.082423 7.437743 14.683318 6.967127 44 H 3.266047 3.955225 4.073762 10.944565 4.121085 45 H 2.527246 4.182725 2.756256 9.189085 3.751255 46 H 5.641277 6.969497 3.005541 9.657311 6.671795 47 H 6.641865 7.926162 3.474330 10.554208 7.748314 48 H 6.090536 6.952420 4.187099 11.338881 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390989 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897800 3.918828 2.562552 1.535152 0.000000 16 C 5.462642 2.976851 2.526396 1.506938 2.481673 17 C 7.239210 4.809187 4.825274 3.916772 4.665018 18 C 6.686438 4.391020 4.275005 3.672856 4.350976 19 C 10.358415 8.947709 8.922401 8.919766 9.277947 20 C 7.391698 5.362231 5.284885 4.937158 5.489377 21 C 8.368508 6.395465 6.521949 6.142972 6.775342 22 C 9.240921 7.469343 7.586076 7.340191 7.892902 23 C 9.242289 7.658024 7.620132 7.538604 7.942920 24 C 8.367655 6.821666 6.596180 6.599916 6.886181 25 C 7.399977 5.630708 5.345081 5.240330 5.575319 26 C 3.313157 2.515600 1.525463 2.537328 2.998002 27 C 3.738830 3.583948 2.536362 3.621036 3.662661 28 C 4.396422 4.719055 3.806065 4.763657 4.651917 29 C 4.696325 5.076548 4.348405 5.118542 5.091875 30 C 4.359079 4.386282 3.844260 4.417086 4.634223 31 C 3.668987 3.103773 2.557282 3.122680 3.614941 32 H 3.131453 4.464016 5.221944 6.637927 7.639032 33 H 1.080374 2.860629 3.598032 4.874948 5.922477 34 H 4.401818 2.664003 1.930564 2.481930 3.077119 35 H 4.909959 2.738146 2.163834 1.091724 2.153313 36 H 8.162114 5.770329 5.884809 4.952559 5.661535 37 H 8.609034 6.547691 6.810620 6.305285 7.047598 38 H 10.072762 8.327304 8.545089 8.269017 8.869983 39 H 8.617646 7.278192 6.938131 7.076298 7.229275 40 H 6.859808 5.149663 4.633934 4.619286 4.804864 41 H 4.034694 3.830463 2.733424 3.865115 3.816599 42 H 5.526358 6.123500 5.431213 6.168417 6.054686 43 H 4.999583 5.062624 4.689743 5.088638 5.344989 44 H 2.720294 1.089660 2.184905 2.813097 4.225151 45 H 3.297639 1.089280 2.176736 2.737709 4.183424 46 H 6.079721 4.222620 2.784056 2.169343 1.091279 47 H 6.848228 4.710755 3.511996 2.171224 1.091846 48 H 5.884011 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542403 4.933605 3.763196 2.452128 2.418945 25 C 4.161033 3.753899 2.487157 3.717377 1.398333 26 C 3.869693 6.254452 5.761923 10.288480 6.767379 27 C 4.877306 7.243280 6.561749 10.530421 7.377865 28 C 6.126845 8.530640 7.910413 11.866058 8.755185 29 C 6.576016 8.989334 8.553952 12.910129 9.549260 30 C 5.870146 8.219077 7.962908 12.722894 9.093104 31 C 4.531452 6.861633 6.611899 11.479265 7.764563 32 H 6.785623 7.984480 7.082612 8.880177 7.163623 33 H 5.739862 7.647335 7.230523 11.274073 8.085479 34 H 2.440663 4.189987 3.175384 7.094631 3.780774 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742033 2.723898 4.581613 2.158308 38 H 6.858801 5.066151 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022160 2.686847 4.590155 2.148075 41 H 4.899757 7.145571 6.290591 9.775131 6.920368 42 H 7.639174 10.054604 9.629479 13.928093 10.619059 43 H 6.510920 8.775421 8.659516 13.611464 9.864678 44 H 3.387583 5.160674 5.010437 9.858836 6.122921 45 H 2.569569 3.956121 3.547200 8.105864 4.479169 46 H 2.769334 4.791480 4.198212 8.597408 5.102202 47 H 2.685134 4.464746 4.392195 9.447972 5.588144 48 H 3.436934 5.698753 5.407213 10.257790 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031862 9.070870 9.025884 7.925268 6.718616 27 C 8.702413 9.609340 9.366058 8.152003 7.069652 28 C 10.082516 10.990755 10.724974 9.489967 8.430671 29 C 10.839101 11.846294 11.706751 10.527126 9.387302 30 C 10.316621 11.422718 11.445224 10.360540 9.133036 31 C 8.963101 10.091970 10.173952 9.140523 7.882377 32 H 7.931830 8.370343 8.093417 7.335413 6.839681 33 H 9.088243 10.046372 10.106937 9.216648 8.168159 34 H 5.105174 5.995857 5.839339 4.726825 3.539151 35 H 6.797047 8.065454 8.393851 7.543033 6.170827 36 H 2.929234 4.246295 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263830 9.056512 8.681620 7.414654 6.433201 42 H 11.915816 12.912270 12.744345 11.544292 10.425920 43 H 11.040892 12.199070 12.305149 11.267143 10.007149 44 H 7.076832 8.229039 8.539977 7.771959 6.543465 45 H 5.409926 6.503105 6.797965 6.086234 4.904903 46 H 6.455314 7.445019 7.325353 6.172321 4.940661 47 H 6.782585 7.941468 8.097264 7.135696 5.821645 48 H 7.837351 8.942432 8.944966 7.838039 6.554896 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626397 5.613576 6.430541 7.190421 7.201385 33 H 3.165449 3.688529 4.093185 4.082791 3.605994 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037380 4.989131 5.046226 4.094193 36 H 7.308997 8.318934 9.601067 10.029747 9.215669 37 H 8.331566 9.142593 10.508460 11.151127 10.504491 38 H 10.046165 10.630385 12.013550 12.839055 12.368995 39 H 8.149233 8.192015 9.477450 10.607181 10.581975 40 H 5.905013 6.139406 7.478372 8.484694 8.322870 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987940 4.920310 4.975425 4.040133 45 H 3.460999 4.488556 5.708032 6.129172 5.423420 46 H 3.319641 3.649071 4.727864 5.433604 5.217414 47 H 4.007885 4.724291 5.633905 5.957103 5.405101 48 H 2.671975 3.194762 3.927395 4.236594 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466946 0.000000 33 H 3.108934 4.161381 0.000000 34 H 4.434602 5.023411 4.980996 0.000000 35 H 2.827892 7.126651 4.780267 3.483906 0.000000 36 H 7.860895 8.795379 8.574511 5.230631 5.211471 37 H 9.129065 8.392964 9.261716 5.632965 6.806448 38 H 11.022823 9.123044 10.880930 7.018066 8.931550 39 H 9.437763 7.381925 9.493282 5.012845 8.081815 40 H 7.130777 6.479093 7.590511 2.756837 5.632935 41 H 3.363414 5.279341 4.251659 3.182734 4.521268 42 H 3.383811 7.968802 4.847138 6.933352 6.052404 43 H 2.132495 7.987180 4.103335 6.554123 4.562693 44 H 2.799981 5.158774 2.678025 3.644720 2.561336 45 H 4.098934 4.602311 3.784077 2.559273 3.028765 46 H 4.242241 7.414979 6.258905 2.653857 3.060114 47 H 4.428868 8.596082 6.840324 3.882054 2.514177 48 H 3.069538 7.887986 5.750307 3.754839 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708595 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950949 2.470223 0.000000 41 H 8.221520 8.815283 10.099918 7.352037 5.456992 42 H 11.091016 12.233383 13.910221 11.583341 9.503056 43 H 9.723151 11.144946 13.113475 11.541411 9.239364 44 H 6.056336 7.087401 9.032889 8.286825 6.107776 45 H 4.864590 5.513155 7.318949 6.656098 4.598691 46 H 5.799034 6.885502 8.468991 6.399591 4.061899 47 H 5.351711 6.963003 8.869586 7.555391 5.164415 48 H 6.691915 8.110874 9.929657 8.105695 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478707 5.974530 4.513834 0.000000 45 H 4.571388 7.186931 6.069476 1.770136 0.000000 46 H 3.490848 6.387327 6.050780 4.763299 4.411523 47 H 4.893554 6.870219 5.983302 4.909175 4.829090 48 H 3.557941 5.131661 4.545013 4.417844 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520085359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000030 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2429 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2960 2784. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000688 0.000000178 2 9 0.000000323 0.000001090 0.000000660 3 9 -0.000000454 0.000000443 -0.000000018 4 8 -0.000000220 0.000000033 -0.000000058 5 7 0.000000705 -0.000000237 0.000000371 6 7 0.000000704 -0.000000520 0.000000189 7 7 0.000000977 -0.000000525 0.000000486 8 7 -0.000000115 -0.000000066 0.000000056 9 7 -0.000000454 -0.000002115 -0.000001107 10 6 0.000000900 -0.000000815 0.000000352 11 6 0.000001058 -0.000000002 0.000000482 12 6 0.000000433 0.000000128 0.000000417 13 6 0.000000169 0.000000392 0.000000078 14 6 -0.000000194 0.000000572 0.000000177 15 6 -0.000000528 0.000000859 -0.000000051 16 6 -0.000000414 0.000000578 0.000000063 17 6 -0.000000087 0.000000263 0.000000087 18 6 -0.000000064 -0.000000055 -0.000000327 19 6 -0.000000477 -0.000001730 -0.000001000 20 6 -0.000000223 -0.000000521 -0.000000311 21 6 -0.000000082 -0.000000677 -0.000000375 22 6 -0.000000086 -0.000001129 -0.000000550 23 6 -0.000000350 -0.000001344 -0.000000743 24 6 -0.000000496 -0.000001169 -0.000000697 25 6 -0.000000483 -0.000000748 -0.000000567 26 6 -0.000000001 0.000000524 0.000000240 27 6 -0.000000232 0.000000404 0.000000072 28 6 -0.000000026 0.000000515 0.000000056 29 6 -0.000000059 0.000000962 0.000000355 30 6 0.000000122 0.000001146 0.000000534 31 6 0.000000217 0.000000916 0.000000543 32 1 0.000000980 -0.000001123 0.000000168 33 1 0.000000894 0.000000186 0.000000643 34 1 -0.000000157 -0.000000146 -0.000000168 35 1 -0.000000040 0.000000925 0.000000325 36 1 -0.000000042 0.000000230 0.000000072 37 1 0.000000043 -0.000000504 -0.000000168 38 1 -0.000000048 -0.000001246 -0.000000525 39 1 -0.000000646 -0.000001338 -0.000000926 40 1 -0.000000551 -0.000000595 -0.000000580 41 1 -0.000000288 0.000000088 -0.000000151 42 1 -0.000000050 0.000001106 0.000000387 43 1 0.000000282 0.000001432 0.000000720 44 1 0.000000641 0.000000488 0.000000595 45 1 0.000000565 0.000000027 0.000000352 46 1 -0.000000786 0.000000550 -0.000000279 47 1 -0.000000776 0.000001033 -0.000000071 48 1 -0.000000634 0.000001029 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 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 0.000000162 RMS 0.000000032 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 91 DE= -4.18D-11 DEPred=-6.60D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00241 0.00302 0.00422 0.00649 Eigenvalues --- 0.00851 0.01022 0.01473 0.01567 0.01651 Eigenvalues --- 0.01822 0.01911 0.02041 0.02122 0.02126 Eigenvalues --- 0.02177 0.02189 0.02214 0.02224 0.02233 Eigenvalues --- 0.02237 0.02240 0.02262 0.02264 0.02273 Eigenvalues --- 0.02294 0.02297 0.02305 0.02356 0.02510 Eigenvalues --- 0.02526 0.02534 0.02920 0.03242 0.04393 Eigenvalues --- 0.04731 0.04949 0.05205 0.05504 0.05531 Eigenvalues --- 0.05623 0.06020 0.06743 0.06981 0.07246 Eigenvalues --- 0.07386 0.08463 0.08554 0.09540 0.12749 Eigenvalues --- 0.15340 0.15825 0.15863 0.15983 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16015 Eigenvalues --- 0.16025 0.16098 0.16282 0.17287 0.17646 Eigenvalues --- 0.18819 0.19470 0.21355 0.22029 0.22258 Eigenvalues --- 0.22860 0.23146 0.23314 0.23448 0.23741 Eigenvalues --- 0.24126 0.24570 0.24843 0.24987 0.25001 Eigenvalues --- 0.25233 0.25703 0.25831 0.26165 0.27010 Eigenvalues --- 0.28053 0.29564 0.29811 0.30251 0.31705 Eigenvalues --- 0.32344 0.33086 0.34097 0.34585 0.34682 Eigenvalues --- 0.34717 0.34950 0.34975 0.35269 0.35518 Eigenvalues --- 0.35555 0.35573 0.35597 0.35659 0.35681 Eigenvalues --- 0.35816 0.35983 0.36046 0.36314 0.36330 Eigenvalues --- 0.38788 0.40655 0.41046 0.42579 0.42787 Eigenvalues --- 0.43300 0.43674 0.46105 0.46180 0.46994 Eigenvalues --- 0.47080 0.47289 0.47509 0.47895 0.48179 Eigenvalues --- 0.48438 0.48683 0.50675 0.51589 0.52382 Eigenvalues --- 0.52923 0.53218 0.54025 0.56480 0.60108 Eigenvalues --- 0.65138 0.67097 1.30926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.02161567D-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= 2.34403057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 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-0.00000 -0.00000 -3.14144 D120 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000006 0.000004 NO Predicted change in Energy=-1.453889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926409 6.673643 2 9 0 -1.989253 10.819234 2.821700 3 9 0 2.367735 9.376055 -0.054752 4 8 0 1.084464 8.418391 4.470004 5 7 0 1.125848 11.197506 5.089249 6 7 0 2.143288 10.918485 5.935544 7 7 0 2.702145 12.623059 4.566781 8 7 0 -0.492354 7.381523 6.489986 9 7 0 3.769327 4.254718 11.990098 10 6 0 3.060312 11.796597 5.583580 11 6 0 1.480236 12.213057 4.284115 12 6 0 -0.101814 10.427948 5.115925 13 6 0 -0.055079 9.191353 4.179725 14 6 0 -1.351199 8.339274 4.373893 15 6 0 -1.368981 7.117947 3.443982 16 6 0 -1.478361 7.879576 5.803358 17 6 0 -2.193864 7.228648 8.034157 18 6 0 -0.874545 7.012723 7.765491 19 6 0 2.985402 4.722516 11.278614 20 6 0 0.121011 6.429809 8.682265 21 6 0 -0.114486 6.371323 10.060176 22 6 0 0.818201 5.810016 10.914150 23 6 0 2.013891 5.301853 10.397246 24 6 0 2.264428 5.361899 9.023771 25 6 0 1.322489 5.922382 8.177980 26 6 0 0.069845 9.649357 2.730013 27 6 0 1.179012 9.294905 1.966260 28 6 0 1.283477 9.734325 0.658421 29 6 0 0.320691 10.524815 0.057917 30 6 0 -0.791106 10.885672 0.808392 31 6 0 -0.892895 10.445736 2.114712 32 1 0 4.018862 11.847973 6.080804 33 1 0 0.825184 12.618354 3.526586 34 1 0 0.912721 7.973410 5.322989 35 1 0 -2.207696 8.974799 4.140697 36 1 0 -2.744132 7.002846 8.934764 37 1 0 -1.027587 6.782070 10.475287 38 1 0 0.628852 5.770783 11.980396 39 1 0 3.191712 4.967731 8.624616 40 1 0 1.511262 5.963573 7.112535 41 1 0 1.954019 8.677455 2.398983 42 1 0 0.441062 10.847328 -0.969029 43 1 0 -1.579569 11.502634 0.394543 44 1 0 -0.929741 11.081048 4.841415 45 1 0 -0.239986 10.104679 6.146912 46 1 0 -0.486861 6.499190 3.616884 47 1 0 -2.259970 6.514123 3.627452 48 1 0 -1.377278 7.427901 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917690 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647830 4.234228 4.799720 0.000000 5 N 5.482024 3.871527 5.596491 2.847571 0.000000 6 N 5.977098 5.175303 6.189759 3.085351 1.352498 7 N 7.665658 5.320554 5.658041 4.506162 2.188581 8 N 2.551363 5.245463 7.415650 2.764377 4.375199 9 N 9.342028 12.661502 13.163243 9.005358 10.139625 10 C 7.254567 5.837920 6.174906 4.068944 2.084567 11 C 6.630366 4.014816 5.259468 3.819775 1.343568 12 C 4.117897 2.996497 5.825894 2.421320 1.449167 13 C 4.045199 2.869713 4.882103 1.407229 2.499294 14 C 2.847111 2.994432 5.875226 2.438842 3.849284 15 C 3.697772 3.804143 5.594929 2.960281 5.057062 16 C 1.734572 4.218161 7.165846 2.938746 4.277910 17 C 1.718390 6.332763 9.531526 4.986593 5.953554 18 C 2.540040 6.338230 8.789420 4.083363 5.355020 19 C 8.187417 11.551474 12.267115 7.976856 9.148315 20 C 3.984813 7.620137 9.490184 4.756663 6.053957 21 C 4.699688 8.700241 10.839816 6.072726 7.038507 22 C 6.072294 9.922792 11.637632 6.957121 7.940350 23 C 6.758201 10.190954 11.223573 6.760831 7.982617 24 C 6.291557 9.292039 9.926918 5.609924 7.129595 25 C 4.977352 7.977251 8.988786 4.476137 6.116033 26 C 5.273576 2.370001 3.620760 2.360572 3.012956 27 C 6.427568 3.618460 2.346089 2.654421 3.657291 28 C 7.590277 4.070327 1.346324 4.037258 4.668831 29 C 7.835906 3.614004 2.350049 4.948423 5.139562 30 C 6.923961 2.343795 3.605862 4.797149 4.700818 31 C 5.610601 1.356957 4.059864 3.683406 3.672650 32 H 8.042842 6.912127 6.817745 4.792432 3.126631 33 H 6.810515 3.413905 5.071286 4.312419 2.133337 34 H 4.118834 4.772486 5.744961 0.977286 3.239576 35 H 2.847529 2.278028 6.220721 3.355049 4.117365 36 H 2.453644 7.245979 10.610122 6.049462 6.881853 37 H 4.423396 8.706370 11.363920 6.572802 7.289908 38 H 6.768922 10.780679 12.683315 7.976428 8.785455 39 H 7.115222 9.734285 9.769528 5.797271 7.454978 40 H 4.919302 7.364938 7.984270 3.631977 5.624614 41 H 6.569807 4.507250 2.584573 2.261054 3.778102 42 H 8.867509 4.502982 2.590871 5.991392 6.106906 43 H 7.360184 2.554598 4.506152 5.763594 5.427030 44 H 4.183836 2.295726 6.144330 3.359273 2.073749 45 H 3.538284 3.824599 6.766959 2.722087 2.044120 46 H 4.193673 4.642443 5.468635 2.623015 5.181009 47 H 3.433585 4.388224 6.570003 3.939717 5.961098 48 H 4.592872 3.472089 4.882121 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445685 6.432514 0.000000 9 N 9.149176 11.237154 7.628241 0.000000 10 C 1.317532 1.358382 5.738979 9.920993 0.000000 11 C 2.200630 1.319493 5.665748 11.311819 2.087747 12 C 2.439853 3.603090 3.364710 10.017423 3.477203 13 C 3.301318 4.419129 2.967154 9.999919 4.296948 14 C 4.615466 5.900646 2.476439 10.045394 5.733921 15 C 5.743519 6.938372 3.180580 10.374796 6.788687 16 C 4.729564 6.442544 1.300663 8.885582 5.999242 17 C 6.068769 8.068040 2.302818 7.749411 7.380911 18 C 5.264123 7.382433 1.381664 6.857073 6.567289 19 C 8.224815 10.370512 6.488148 1.157403 9.081941 20 C 5.637579 7.871201 2.467400 5.383585 6.858845 21 C 6.541163 8.786069 3.729551 4.825828 7.717050 22 C 7.255262 9.500310 4.874465 3.505105 8.323532 23 C 7.174265 9.384459 5.086548 2.591374 8.151569 24 C 6.358260 8.531166 4.254268 3.505662 7.339869 25 C 5.537443 7.735844 2.876121 4.827045 6.652619 26 C 4.023093 4.375570 4.426798 11.337437 4.657936 27 C 4.395573 4.489905 5.188313 11.514797 4.783592 28 C 5.476271 5.062873 6.534249 12.830138 5.627370 29 C 6.166307 5.513965 7.205057 13.913452 6.297293 30 C 5.907574 5.417269 6.681977 13.776706 6.202066 31 C 4.903127 4.865972 5.356571 12.553416 5.430075 32 H 2.098292 2.150992 6.361421 9.624944 1.081060 33 H 3.229555 2.145928 6.159711 12.257626 3.146792 34 H 3.250075 5.039159 1.920012 8.151024 4.392814 35 H 5.092195 6.131711 3.316638 10.936958 6.147874 36 H 6.943660 8.962589 3.345271 7.701455 8.240270 37 H 6.911848 9.107057 4.065519 5.629612 8.110807 38 H 8.082857 10.306013 5.830625 3.487281 9.118206 39 H 6.613756 8.678119 4.894423 3.488337 7.476535 40 H 5.131854 7.228265 2.532316 5.640006 6.225868 41 H 4.191098 4.563642 4.939685 10.716596 4.592884 42 H 7.111664 6.237861 8.277679 14.915724 7.120271 43 H 6.701014 6.082433 7.437743 14.683319 6.967138 44 H 3.266045 3.955227 4.073767 10.944573 4.121085 45 H 2.527242 4.182725 2.756259 9.189093 3.751252 46 H 5.641280 6.969493 3.005538 9.657303 6.671795 47 H 6.641866 7.926161 3.474327 10.554202 7.748314 48 H 6.090539 6.952419 4.187096 11.338875 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897797 3.918828 2.562552 1.535152 0.000000 16 C 5.462641 2.976851 2.526396 1.506938 2.481673 17 C 7.239210 4.809187 4.825273 3.916772 4.665018 18 C 6.686437 4.391022 4.275005 3.672855 4.350974 19 C 10.358414 8.947715 8.922402 8.919765 9.277941 20 C 7.391696 5.362234 5.284885 4.937158 5.489374 21 C 8.368505 6.395467 6.521949 6.142972 6.775340 22 C 9.240918 7.469346 7.586075 7.340190 7.892899 23 C 9.242288 7.658029 7.620133 7.538603 7.942915 24 C 8.367655 6.821672 6.596182 6.599915 6.886175 25 C 7.399977 5.630715 5.345083 5.240329 5.575314 26 C 3.313154 2.515600 1.525463 2.537327 2.998001 27 C 3.738823 3.583949 2.536361 3.621035 3.662660 28 C 4.396418 4.719055 3.806065 4.763656 4.651915 29 C 4.696324 5.076548 4.348405 5.118541 5.091874 30 C 4.359082 4.386282 3.844259 4.417085 4.634223 31 C 3.668989 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464016 5.221947 6.637927 7.639034 33 H 1.080374 2.860629 3.598025 4.874946 5.922471 34 H 4.401811 2.664004 1.930564 2.481930 3.077117 35 H 4.909962 2.738147 2.163834 1.091724 2.153313 36 H 8.162114 5.770329 5.884808 4.952559 5.661535 37 H 8.609030 6.547690 6.810618 6.305285 7.047597 38 H 10.072759 8.327306 8.545088 8.269016 8.869981 39 H 8.617647 7.278200 6.938133 7.076297 7.229268 40 H 6.859809 5.149671 4.633936 4.619285 4.804858 41 H 4.034684 3.830463 2.733424 3.865114 3.816597 42 H 5.526357 6.123500 5.431213 6.168416 6.054684 43 H 4.999588 5.062623 4.689743 5.088637 5.344989 44 H 2.720297 1.089660 2.184906 2.813099 4.225153 45 H 3.297641 1.089280 2.176736 2.737708 4.183423 46 H 6.079715 4.222620 2.784056 2.169344 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884007 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254451 5.761922 10.288480 6.767379 27 C 4.877305 7.243279 6.561747 10.530419 7.377864 28 C 6.126844 8.530639 7.910412 11.866055 8.755183 29 C 6.576015 8.989334 8.553951 12.910128 9.549259 30 C 5.870146 8.219077 7.962908 12.722894 9.093104 31 C 4.531452 6.861633 6.611899 11.479265 7.764563 32 H 6.785618 7.984468 7.082602 8.880169 7.163613 33 H 5.739863 7.647338 7.230525 11.274073 8.085479 34 H 2.440662 4.189985 3.175382 7.094630 3.780773 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022159 2.686846 4.590155 2.148075 41 H 4.899756 7.145569 6.290589 9.775128 6.920366 42 H 7.639173 10.054603 9.629478 13.928092 10.619058 43 H 6.510919 8.775421 8.659516 13.611464 9.864678 44 H 3.387586 5.160678 5.010442 9.858844 6.122927 45 H 2.569568 3.956120 3.547203 8.105872 4.479174 46 H 2.769334 4.791479 4.198209 8.597400 5.102197 47 H 2.685134 4.464747 4.392194 9.447966 5.588140 48 H 3.436933 5.698754 5.407211 10.257784 6.537309 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031861 9.070869 9.025883 7.925269 6.718617 27 C 8.702411 9.609338 9.366057 8.152002 7.069651 28 C 10.082514 10.990753 10.724972 9.489966 8.430670 29 C 10.839099 11.846292 11.706750 10.527125 9.387301 30 C 10.316621 11.422717 11.445224 10.360540 9.133036 31 C 8.963100 10.091970 10.173952 9.140524 7.882378 32 H 7.931814 8.370328 8.093409 7.335411 6.839679 33 H 9.088244 10.046373 10.106937 9.216648 8.168159 34 H 5.105171 5.995855 5.839338 4.726826 3.539152 35 H 6.797047 8.065455 8.393851 7.543033 6.170827 36 H 2.929234 4.246296 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263827 9.056508 8.681617 7.414653 6.433200 42 H 11.915814 12.912269 12.744344 11.544291 10.425919 43 H 11.040892 12.199071 12.305150 11.267143 10.007150 44 H 7.076837 8.229045 8.539984 7.771968 6.543473 45 H 5.409929 6.503110 6.797973 6.086243 4.904913 46 H 6.455311 7.445014 7.325346 6.172314 4.940653 47 H 6.782583 7.941465 8.097259 7.135689 5.821638 48 H 7.837349 8.942429 8.944960 7.838033 6.554890 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626406 5.613589 6.430558 7.190437 7.201399 33 H 3.165439 3.688512 4.093168 4.082779 3.605990 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094193 36 H 7.308996 8.318933 9.601066 10.029747 9.215669 37 H 8.331564 9.142591 10.508458 11.151126 10.504490 38 H 10.046164 10.630383 12.013547 12.839054 12.368995 39 H 8.149234 8.192015 9.477449 10.607181 10.581976 40 H 5.905014 6.139406 7.478372 8.484694 8.322870 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987939 4.920308 4.975423 4.040131 45 H 3.460999 4.488557 5.708033 6.129172 5.423420 46 H 3.319641 3.649070 4.727863 5.433603 5.217414 47 H 4.007884 4.724289 5.633904 5.957101 5.405099 48 H 2.671974 3.194760 3.927393 4.236593 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466955 0.000000 33 H 3.108931 4.161381 0.000000 34 H 4.434602 5.023409 4.980987 0.000000 35 H 2.827892 7.126652 4.780270 3.483906 0.000000 36 H 7.860895 8.795364 8.574516 5.230629 5.211472 37 H 9.129064 8.392944 9.261718 5.632962 6.806449 38 H 11.022823 9.123026 10.880932 7.018063 8.931551 39 H 9.437765 7.381930 9.493281 5.012847 8.081815 40 H 7.130778 6.479097 7.590510 2.756840 5.632935 41 H 3.363414 5.279353 4.251640 3.182734 4.521267 42 H 3.383811 7.968820 4.847127 6.933352 6.052403 43 H 2.132495 7.987193 4.103336 6.554122 4.562692 44 H 2.799980 5.158773 2.678031 3.644722 2.561339 45 H 4.098933 4.602308 3.784080 2.559275 3.028764 46 H 4.242241 7.414980 6.258896 2.653856 3.060114 47 H 4.428867 8.596083 6.840321 3.882053 2.514176 48 H 3.069537 7.887990 5.750300 3.754837 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815279 10.099915 7.352036 5.456991 42 H 11.091015 12.233382 13.910219 11.583340 9.503056 43 H 9.723151 11.144946 13.113475 11.541411 9.239364 44 H 6.056340 7.087404 9.032894 8.286834 6.107785 45 H 4.864589 5.513154 7.318952 6.656109 4.598701 46 H 5.799034 6.885500 8.468987 6.399582 4.061891 47 H 5.351712 6.963003 8.869584 7.555383 5.164407 48 H 6.691916 8.110873 9.929654 8.105688 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974528 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490847 6.387326 6.050780 4.763301 4.411523 47 H 4.893552 6.870217 5.983301 4.909177 4.829090 48 H 3.557939 5.131659 4.545013 4.417845 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520754028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000004 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2405 2233. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2574. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3107 1486. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000697 0.000000237 2 9 0.000000333 0.000001113 0.000000654 3 9 -0.000000399 0.000000421 -0.000000050 4 8 -0.000000181 0.000000007 -0.000000111 5 7 0.000000721 -0.000000243 0.000000345 6 7 0.000000716 -0.000000608 0.000000184 7 7 0.000001029 -0.000000503 0.000000448 8 7 -0.000000201 -0.000000040 -0.000000037 9 7 -0.000000519 -0.000002077 -0.000001163 10 6 0.000000912 -0.000000801 0.000000283 11 6 0.000000913 0.000000027 0.000000606 12 6 0.000000441 0.000000165 0.000000406 13 6 0.000000124 0.000000393 0.000000153 14 6 -0.000000182 0.000000610 0.000000152 15 6 -0.000000559 0.000000824 -0.000000064 16 6 -0.000000232 0.000000500 0.000000070 17 6 -0.000000070 0.000000248 0.000000075 18 6 -0.000000122 -0.000000051 -0.000000222 19 6 -0.000000276 -0.000001845 -0.000000827 20 6 -0.000000232 -0.000000519 -0.000000319 21 6 -0.000000096 -0.000000704 -0.000000391 22 6 -0.000000216 -0.000001077 -0.000000513 23 6 -0.000000407 -0.000001307 -0.000000784 24 6 -0.000000479 -0.000001154 -0.000000832 25 6 -0.000000471 -0.000000716 -0.000000554 26 6 0.000000012 0.000000537 0.000000243 27 6 -0.000000185 0.000000392 0.000000029 28 6 -0.000000135 0.000000565 0.000000094 29 6 -0.000000045 0.000000958 0.000000377 30 6 0.000000156 0.000001138 0.000000517 31 6 0.000000185 0.000000927 0.000000495 32 1 0.000000991 -0.000001139 0.000000169 33 1 0.000000909 0.000000192 0.000000672 34 1 -0.000000165 -0.000000148 -0.000000162 35 1 -0.000000029 0.000000941 0.000000347 36 1 -0.000000045 0.000000251 0.000000059 37 1 0.000000065 -0.000000512 -0.000000162 38 1 -0.000000043 -0.000001241 -0.000000514 39 1 -0.000000632 -0.000001350 -0.000000925 40 1 -0.000000535 -0.000000612 -0.000000571 41 1 -0.000000281 0.000000085 -0.000000147 42 1 -0.000000051 0.000001107 0.000000399 43 1 0.000000281 0.000001427 0.000000731 44 1 0.000000660 0.000000454 0.000000600 45 1 0.000000535 0.000000047 0.000000344 46 1 -0.000000782 0.000000558 -0.000000275 47 1 -0.000000772 0.000001038 -0.000000070 48 1 -0.000000638 0.000001025 0.000000002 ------------------------------------------------------------------- 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 0.000000149 RMS 0.000000031 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= 2.27D-12 DEPred=-1.45D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00246 0.00302 0.00419 0.00678 Eigenvalues --- 0.00852 0.01022 0.01474 0.01575 0.01652 Eigenvalues --- 0.01822 0.01910 0.02049 0.02122 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02233 Eigenvalues --- 0.02238 0.02242 0.02262 0.02265 0.02273 Eigenvalues --- 0.02295 0.02297 0.02307 0.02356 0.02509 Eigenvalues --- 0.02522 0.02538 0.02924 0.03245 0.04393 Eigenvalues --- 0.04727 0.04952 0.05214 0.05501 0.05535 Eigenvalues --- 0.05623 0.06024 0.06745 0.06973 0.07276 Eigenvalues --- 0.07448 0.08477 0.08557 0.09552 0.12722 Eigenvalues --- 0.15419 0.15804 0.15856 0.15978 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16014 Eigenvalues --- 0.16025 0.16096 0.16295 0.17321 0.17704 Eigenvalues --- 0.18826 0.19462 0.21400 0.22027 0.22250 Eigenvalues --- 0.22765 0.23116 0.23323 0.23443 0.23734 Eigenvalues --- 0.24152 0.24564 0.24836 0.24988 0.25002 Eigenvalues --- 0.25252 0.25714 0.25833 0.26159 0.27151 Eigenvalues --- 0.28148 0.29566 0.29826 0.30253 0.31739 Eigenvalues --- 0.32381 0.33090 0.34142 0.34584 0.34686 Eigenvalues --- 0.34716 0.34948 0.34964 0.35263 0.35518 Eigenvalues --- 0.35553 0.35573 0.35596 0.35648 0.35686 Eigenvalues --- 0.35821 0.35985 0.36045 0.36325 0.36354 Eigenvalues --- 0.38759 0.40603 0.41024 0.42576 0.42789 Eigenvalues --- 0.43350 0.43686 0.46095 0.46201 0.46996 Eigenvalues --- 0.47091 0.47285 0.47528 0.47890 0.48151 Eigenvalues --- 0.48461 0.48681 0.50590 0.51643 0.52399 Eigenvalues --- 0.52904 0.53257 0.54021 0.56469 0.60090 Eigenvalues --- 0.65174 0.67130 1.30890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.92516432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02403568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91524 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1.98331 A40 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A41 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 -0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11455 D5 1.27099 -0.00000 0.00000 -0.00001 -0.00001 1.27098 D6 -0.83646 -0.00000 0.00000 -0.00001 -0.00001 -0.83646 D7 -2.93528 0.00000 0.00000 -0.00001 -0.00001 -2.93528 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 -0.00000 0.00000 0.00001 0.00001 3.11824 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00149 D11 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 -0.00000 -0.00000 -3.11613 D13 0.03453 0.00000 0.00000 -0.00001 -0.00001 0.03453 D14 -1.55928 0.00000 0.00000 0.00002 0.00002 -1.55926 D15 2.58155 0.00000 0.00000 0.00003 0.00003 2.58158 D16 0.54192 0.00000 0.00000 0.00003 0.00003 0.54195 D17 1.55262 0.00000 0.00000 0.00003 0.00003 1.55265 D18 -0.58973 0.00000 0.00000 0.00003 0.00003 -0.58970 D19 -2.62936 0.00000 0.00000 0.00003 0.00003 -2.62933 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 -0.00074 D23 -3.13512 -0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 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 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92701 0.00000 0.00000 0.00001 0.00001 0.92702 D31 3.04210 0.00000 0.00000 0.00001 0.00001 3.04212 D32 -1.12250 0.00000 0.00000 0.00001 0.00001 -1.12248 D33 3.05277 0.00000 0.00000 0.00001 0.00001 3.05279 D34 -1.11532 0.00000 0.00000 0.00001 0.00001 -1.11531 D35 1.00327 0.00000 0.00000 0.00001 0.00001 1.00328 D36 -1.14012 0.00000 0.00000 0.00001 0.00001 -1.14011 D37 0.97497 0.00000 0.00000 0.00001 0.00001 0.97498 D38 3.09356 0.00000 0.00000 0.00001 0.00001 3.09357 D39 -1.05511 0.00000 0.00000 0.00000 0.00000 -1.05510 D40 1.07477 0.00000 0.00000 0.00000 0.00000 1.07477 D41 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D42 3.11860 0.00000 0.00000 0.00000 0.00000 3.11860 D43 -1.03471 0.00000 0.00000 0.00000 0.00000 -1.03470 D44 1.03073 0.00000 0.00000 0.00000 0.00000 1.03073 D45 1.00840 -0.00000 0.00000 0.00000 0.00000 1.00840 D46 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D47 -1.07947 0.00000 0.00000 0.00000 0.00000 -1.07947 D48 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0.00001 0.00001 1.36669 D67 0.32601 0.00000 0.00000 0.00001 0.00001 0.32602 D68 -2.84694 0.00000 0.00000 0.00001 0.00001 -2.84692 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84400 0.00000 0.00000 0.00001 0.00001 2.84401 D74 -0.29928 0.00000 0.00000 0.00001 0.00001 -0.29927 D75 -0.31124 0.00000 0.00000 0.00001 0.00001 -0.31122 D76 2.82867 0.00000 0.00000 0.00001 0.00001 2.82868 D77 3.12964 0.00000 0.00000 0.00000 0.00000 3.12965 D78 -0.02952 0.00000 0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 0.00000 0.00000 0.00000 0.00000 -0.01028 D80 3.11374 -0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 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0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 -0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.704605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978082 7.926395 6.673636 2 9 0 -1.989243 10.819244 2.821712 3 9 0 2.367729 9.376053 -0.054757 4 8 0 1.084464 8.418373 4.469995 5 7 0 1.125860 11.197496 5.089243 6 7 0 2.143323 10.918459 5.935504 7 7 0 2.702132 12.623076 4.566774 8 7 0 -0.492356 7.381519 6.489986 9 7 0 3.769325 4.254742 11.990116 10 6 0 3.060331 11.796588 5.583540 11 6 0 1.480218 12.213074 4.284130 12 6 0 -0.101800 10.427935 5.115931 13 6 0 -0.055075 9.191345 4.179724 14 6 0 -1.351200 8.339272 4.373892 15 6 0 -1.368990 7.117948 3.443976 16 6 0 -1.478362 7.879570 5.803356 17 6 0 -2.193869 7.228635 8.034152 18 6 0 -0.874549 7.012716 7.765489 19 6 0 2.985400 4.722534 11.278628 20 6 0 0.121007 6.429806 8.682267 21 6 0 -0.114500 6.371307 10.060176 22 6 0 0.818187 5.810007 10.914153 23 6 0 2.013888 5.301864 10.397256 24 6 0 2.264435 5.361923 9.023783 25 6 0 1.322495 5.922399 8.177988 26 6 0 0.069848 9.649356 2.730014 27 6 0 1.179011 9.294901 1.966257 28 6 0 1.283475 9.734326 0.658420 29 6 0 0.320692 10.524824 0.057921 30 6 0 -0.791101 10.885683 0.808402 31 6 0 -0.892889 10.445742 2.114720 32 1 0 4.018895 11.847956 6.080740 33 1 0 0.825144 12.618388 3.526629 34 1 0 0.912723 7.973394 5.322983 35 1 0 -2.207693 8.974803 4.140700 36 1 0 -2.744139 7.002831 8.934757 37 1 0 -1.027610 6.782040 10.475282 38 1 0 0.628830 5.770765 11.980398 39 1 0 3.191728 4.967770 8.624633 40 1 0 1.511277 5.963599 7.112545 41 1 0 1.954016 8.677444 2.398976 42 1 0 0.441062 10.847340 -0.969023 43 1 0 -1.579562 11.502652 0.394557 44 1 0 -0.929731 11.081035 4.841433 45 1 0 -0.239960 10.104660 6.146919 46 1 0 -0.486874 6.499186 3.616874 47 1 0 -2.259983 6.514129 3.627447 48 1 0 -1.377288 7.427906 2.397729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917692 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647834 4.234229 4.799719 0.000000 5 N 5.482038 3.871516 5.596484 2.847580 0.000000 6 N 5.977129 5.175291 6.189717 3.085342 1.352498 7 N 7.665671 5.320531 5.658050 4.506190 2.188581 8 N 2.551363 5.245461 7.415653 2.764378 4.375201 9 N 9.342028 12.661493 13.163254 9.005360 10.139614 10 C 7.254594 5.837901 6.174875 4.068952 2.084567 11 C 6.630369 4.014796 5.259496 3.819807 1.343568 12 C 4.117906 2.996498 5.825894 2.421321 1.449167 13 C 4.045203 2.869714 4.882103 1.407228 2.499295 14 C 2.847110 2.994432 5.875226 2.438842 3.849285 15 C 3.697765 3.804145 5.594930 2.960280 5.057064 16 C 1.734572 4.218161 7.165847 2.938747 4.277915 17 C 1.718390 6.332762 9.531528 4.986598 5.953566 18 C 2.540040 6.338227 8.789424 4.083366 5.355027 19 C 8.187417 11.551466 12.267125 7.976858 9.148306 20 C 3.984813 7.620132 9.490191 4.756667 6.053958 21 C 4.699686 8.700239 10.839826 6.072735 7.038520 22 C 6.072293 9.922787 11.637643 6.957129 7.940357 23 C 6.758201 10.190947 11.223582 6.760834 7.982611 24 C 6.291558 9.292030 9.926923 5.609920 7.129578 25 C 4.977354 7.977243 8.988790 4.476132 6.116017 26 C 5.273578 2.370001 3.620760 2.360571 3.012949 27 C 6.427569 3.618460 2.346089 2.654420 3.657286 28 C 7.590277 4.070328 1.346324 4.037257 4.668823 29 C 7.835906 3.614004 2.350049 4.948422 5.139551 30 C 6.923962 2.343795 3.605862 4.797148 4.700806 31 C 5.610602 1.356957 4.059864 3.683406 3.672638 32 H 8.042876 6.912107 6.817696 4.792434 3.126630 33 H 6.810505 3.413883 5.071354 4.312460 2.133337 34 H 4.118840 4.772486 5.744961 0.977286 3.239583 35 H 2.847529 2.278028 6.220720 3.355048 4.117362 36 H 2.453644 7.245977 10.610124 6.049467 6.881866 37 H 4.423393 8.706371 11.363932 6.572816 7.289931 38 H 6.768920 10.780676 12.683328 7.976439 8.785469 39 H 7.115224 9.734274 9.769531 5.797261 7.454950 40 H 4.919305 7.364929 7.984270 3.631963 5.624587 41 H 6.569809 4.507250 2.584573 2.261053 3.778101 42 H 8.867509 4.502982 2.590871 5.991391 6.106894 43 H 7.360184 2.554598 4.506152 5.763593 5.427016 44 H 4.183833 2.295729 6.144338 3.359273 2.073747 45 H 3.538302 3.824607 6.766956 2.722083 2.044121 46 H 4.193666 4.642445 5.468638 2.623012 5.181013 47 H 3.433574 4.388226 6.570004 3.939716 5.961100 48 H 4.592866 3.472092 4.882122 3.366828 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445694 6.432528 0.000000 9 N 9.149171 11.237166 7.628242 0.000000 10 C 1.317533 1.358382 5.738995 9.921004 0.000000 11 C 2.200630 1.319493 5.665754 11.311820 2.087746 12 C 2.439854 3.603089 3.364701 10.017401 3.477203 13 C 3.301309 4.419137 2.967152 9.999914 4.296946 14 C 4.615466 5.900650 2.476440 10.045397 5.733924 15 C 5.743513 6.938382 3.180587 10.374812 6.788688 16 C 4.729578 6.442555 1.300663 8.885583 5.999257 17 C 6.068802 8.068056 2.302818 7.749411 7.380943 18 C 5.264145 7.382450 1.381664 6.857073 6.567314 19 C 8.224814 10.370525 6.488149 1.157403 9.081953 20 C 5.637595 7.871218 2.467401 5.383585 6.858868 21 C 6.541198 8.786096 3.729552 4.825828 7.717090 22 C 7.255289 9.500335 4.874467 3.505105 8.323568 23 C 7.174268 9.384473 5.086549 2.591375 8.151585 24 C 6.358242 8.531170 4.254268 3.505662 7.339866 25 C 5.537429 7.735848 2.876120 4.827045 6.652618 26 C 4.023069 4.375570 4.426798 11.337436 4.657918 27 C 4.395539 4.489915 5.188316 11.514802 4.783570 28 C 5.476233 5.062874 6.534251 12.830145 5.627340 29 C 6.166272 5.513952 7.205058 13.913456 6.297259 30 C 5.907546 5.417248 6.681977 13.776705 6.202034 31 C 4.903105 4.865956 5.356571 12.553413 5.430051 32 H 2.098292 2.150992 6.361440 9.624962 1.081060 33 H 3.229555 2.145928 6.159714 12.257625 3.146792 34 H 3.250072 5.039184 1.920015 8.151025 4.392826 35 H 5.092196 6.131706 3.316637 10.936958 6.147872 36 H 6.943698 8.962605 3.345271 7.701456 8.240305 37 H 6.911900 9.107093 4.065521 5.629612 8.110863 38 H 8.082895 10.306045 5.830627 3.487280 9.118252 39 H 6.613719 8.678112 4.894422 3.488338 7.476514 40 H 5.131818 7.228258 2.532315 5.640006 6.225848 41 H 4.191065 4.563665 4.939688 10.716604 4.592869 42 H 7.111627 6.237846 8.277681 14.915729 7.120234 43 H 6.700988 6.082405 7.437742 14.683316 6.967105 44 H 3.266050 3.955219 4.073750 10.944544 4.121084 45 H 2.527252 4.182724 2.756247 9.189062 3.751258 46 H 5.641273 6.969512 3.005547 9.657325 6.671799 47 H 6.641864 7.926169 3.474335 10.554223 7.748317 48 H 6.090526 6.952424 4.187102 11.338892 6.994800 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390999 1.551715 0.000000 14 C 4.799097 2.544432 1.563224 0.000000 15 C 5.897809 3.918828 2.562552 1.535152 0.000000 16 C 5.462646 2.976851 2.526396 1.506938 2.481673 17 C 7.239214 4.809188 4.825275 3.916772 4.665017 18 C 6.686443 4.391016 4.275005 3.672856 4.350979 19 C 10.358415 8.947694 8.922398 8.919768 9.277957 20 C 7.391701 5.362222 5.284883 4.937159 5.489382 21 C 8.368517 6.395463 6.521951 6.142974 6.775346 22 C 9.240928 7.469338 7.586076 7.340192 7.892908 23 C 9.242291 7.658011 7.620129 7.538605 7.942929 24 C 8.367651 6.821646 6.596174 6.599917 6.886193 25 C 7.399973 5.630690 5.345075 5.240331 5.575330 26 C 3.313166 2.515600 1.525463 2.537328 2.998003 27 C 3.738850 3.583948 2.536361 3.621036 3.662661 28 C 4.396439 4.719055 3.806065 4.763657 4.651917 29 C 4.696331 5.076549 4.348405 5.118541 5.091875 30 C 4.359076 4.386283 3.844260 4.417086 4.634224 31 C 3.668984 3.103773 2.557282 3.122680 3.614943 32 H 3.131453 4.464016 5.221942 6.637929 7.639032 33 H 1.080374 2.860627 3.598047 4.874952 5.922490 34 H 4.401835 2.664000 1.930564 2.481931 3.077120 35 H 4.909955 2.738148 2.163834 1.091724 2.153313 36 H 8.162117 5.770331 5.884810 4.952559 5.661533 37 H 8.609048 6.547696 6.810626 6.305287 7.047598 38 H 10.072773 8.327302 8.545092 8.269018 8.869987 39 H 8.617637 7.278167 6.938121 7.076299 7.229289 40 H 6.859799 5.149639 4.633923 4.619287 4.804878 41 H 4.034721 3.830462 2.733424 3.865114 3.816598 42 H 5.526363 6.123501 5.431213 6.168416 6.054686 43 H 4.999573 5.062625 4.689743 5.088638 5.344991 44 H 2.720286 1.089660 2.184905 2.813093 4.225149 45 H 3.297636 1.089280 2.176736 2.737713 4.183426 46 H 6.079737 4.222620 2.784056 2.169344 1.091279 47 H 6.848234 4.710755 3.511996 2.171224 1.091846 48 H 5.884019 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737613 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027137 2.500933 3.716512 1.399113 22 C 5.973062 4.402203 3.771730 2.451989 2.418993 23 C 6.320150 5.196338 4.265710 1.433972 2.792211 24 C 5.542403 4.933606 3.763196 2.452128 2.418945 25 C 4.161034 3.753900 2.487157 3.717377 1.398332 26 C 3.869693 6.254453 5.761923 10.288479 6.767379 27 C 4.877307 7.243281 6.561750 10.530424 7.377867 28 C 6.126845 8.530641 7.910415 11.866062 8.755187 29 C 6.576016 8.989334 8.553952 12.910131 9.549261 30 C 5.870146 8.219077 7.962908 12.722893 9.093104 31 C 4.531452 6.861633 6.611898 11.479262 7.764561 32 H 6.785636 7.984509 7.082635 8.880191 7.163645 33 H 5.739862 7.647329 7.230521 11.274072 8.085477 34 H 2.440666 4.189990 3.175387 7.094631 3.780776 35 H 2.120350 4.267114 4.331992 9.797960 5.703129 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742030 2.723898 4.581613 2.158308 38 H 6.858802 5.066150 4.644141 2.672956 3.401454 39 H 6.184490 5.870676 4.631904 2.673275 3.401499 40 H 3.784556 4.022162 2.686847 4.590155 2.148075 41 H 4.899758 7.145573 6.290593 9.775136 6.920372 42 H 7.639173 10.054604 9.629480 13.928096 10.619060 43 H 6.510919 8.775421 8.659515 13.611461 9.864676 44 H 3.387575 5.160667 5.010425 9.858816 6.122906 45 H 2.569572 3.956126 3.547195 8.105842 4.479156 46 H 2.769334 4.791479 4.198215 8.597421 5.102209 47 H 2.685134 4.464744 4.392199 9.447986 5.588151 48 H 3.436934 5.698752 5.407215 10.257799 6.537317 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031865 9.070872 9.025883 7.925265 6.718612 27 C 8.702419 9.609345 9.366061 8.152002 7.069651 28 C 10.082522 10.990761 10.724978 9.489968 8.430671 29 C 10.839104 11.846297 11.706753 10.527125 9.387301 30 C 10.316623 11.422719 11.445223 10.360537 9.133033 31 C 8.963101 10.091969 10.173950 9.140519 7.882372 32 H 7.931869 8.370378 8.093434 7.335411 6.839682 33 H 9.088244 10.046372 10.106935 9.216645 8.168156 34 H 5.105181 5.995862 5.839340 4.726821 3.539146 35 H 6.797046 8.065454 8.393850 7.543033 6.170827 36 H 2.929231 4.246293 5.260325 5.271274 4.275225 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263837 9.056519 8.681625 7.414655 6.433201 42 H 11.915819 12.912274 12.744347 11.544292 10.425919 43 H 11.040892 12.199070 12.305147 11.267139 10.007146 44 H 7.076822 8.229026 8.539957 7.771936 6.543443 45 H 5.409921 6.503095 6.797945 6.086206 4.904877 46 H 6.455319 7.445027 7.325364 6.172336 4.940674 47 H 6.782588 7.941474 8.097276 7.135713 5.821661 48 H 7.837355 8.942437 8.944974 7.838050 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626382 5.613556 6.430514 7.190392 7.201360 33 H 3.165473 3.688570 4.093227 4.082820 3.606006 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037379 4.989129 5.046224 4.094192 36 H 7.308997 8.318935 9.601067 10.029747 9.215668 37 H 8.331572 9.142601 10.508468 11.151133 10.504495 38 H 10.046169 10.630393 12.013557 12.839060 12.368997 39 H 8.149227 8.192012 9.477449 10.607179 10.581970 40 H 5.905006 6.139402 7.478369 8.484691 8.322865 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739882 3.987945 4.920316 4.975431 4.040139 45 H 3.461000 4.488554 5.708031 6.129173 5.423423 46 H 3.319643 3.649072 4.727866 5.433605 5.217416 47 H 4.007885 4.724291 5.633905 5.957102 5.405101 48 H 2.671975 3.194761 3.927394 4.236594 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466927 0.000000 33 H 3.108941 4.161381 0.000000 34 H 4.434602 5.023418 4.981016 0.000000 35 H 2.827891 7.126651 4.780260 3.483907 0.000000 36 H 7.860895 8.795412 8.574503 5.230635 5.211471 37 H 9.129068 8.393016 9.261719 5.632975 6.806448 38 H 11.022824 9.123089 10.880932 7.018073 8.931550 39 H 9.437757 7.381907 9.493277 5.012837 8.081814 40 H 7.130770 6.479076 7.590506 2.756824 5.632935 41 H 3.363414 5.279324 4.251705 3.182734 4.521266 42 H 3.383811 7.968769 4.847166 6.933352 6.052402 43 H 2.132495 7.987154 4.103334 6.554122 4.562692 44 H 2.799986 5.158774 2.678012 3.644716 2.561332 45 H 4.098937 4.602315 3.784070 2.559266 3.028772 46 H 4.242243 7.414980 6.258927 2.653859 3.060114 47 H 4.428868 8.596085 6.840332 3.882056 2.514176 48 H 3.069539 7.887978 5.750323 3.754839 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316990 0.000000 38 H 4.708592 2.455981 0.000000 39 H 6.282688 4.951695 4.298186 0.000000 40 H 4.744368 4.292295 4.950948 2.470223 0.000000 41 H 8.221522 8.815292 10.099928 7.352035 5.456987 42 H 11.091015 12.233389 13.910226 11.583339 9.503054 43 H 9.723150 11.144947 13.113475 11.541405 9.239359 44 H 6.056329 7.087397 9.032878 8.286798 6.107751 45 H 4.864596 5.513160 7.318943 6.656064 4.598658 46 H 5.799033 6.885504 8.468997 6.399609 4.061917 47 H 5.351708 6.963000 8.869590 7.555412 5.164436 48 H 6.691913 8.110875 9.929661 8.105708 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478710 5.974537 4.513840 0.000000 45 H 4.571384 7.186932 6.069479 1.770136 0.000000 46 H 3.490849 6.387329 6.050782 4.763297 4.411523 47 H 4.893553 6.870218 5.983302 4.909171 4.829094 48 H 3.557939 5.131661 4.545015 4.417844 4.744992 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518166937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000008 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3517 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2601 479. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000000715 0.000000225 2 9 0.000000401 0.000001074 0.000000655 3 9 -0.000000364 0.000000414 -0.000000084 4 8 -0.000000126 -0.000000103 0.000000034 5 7 0.000000553 0.000000045 0.000000371 6 7 0.000000680 -0.000000362 0.000000345 7 7 0.000001030 -0.000000419 0.000000578 8 7 -0.000000196 0.000000008 -0.000000100 9 7 -0.000000528 -0.000002080 -0.000001189 10 6 0.000001022 -0.000000974 0.000000247 11 6 0.000001013 -0.000000342 0.000000387 12 6 0.000000440 -0.000000031 0.000000359 13 6 0.000000024 0.000000583 0.000000049 14 6 -0.000000190 0.000000480 0.000000212 15 6 -0.000000520 0.000000906 -0.000000037 16 6 -0.000000220 0.000000547 0.000000083 17 6 -0.000000183 0.000000294 0.000000084 18 6 -0.000000092 -0.000000055 -0.000000286 19 6 -0.000000364 -0.000001795 -0.000000896 20 6 -0.000000205 -0.000000540 -0.000000262 21 6 -0.000000077 -0.000000658 -0.000000386 22 6 -0.000000027 -0.000001145 -0.000000589 23 6 -0.000000455 -0.000001292 -0.000000756 24 6 -0.000000531 -0.000001152 -0.000000726 25 6 -0.000000417 -0.000000804 -0.000000541 26 6 -0.000000056 0.000000526 0.000000246 27 6 -0.000000139 0.000000385 0.000000013 28 6 -0.000000199 0.000000557 0.000000200 29 6 -0.000000033 0.000000980 0.000000307 30 6 0.000000184 0.000001121 0.000000505 31 6 0.000000132 0.000000922 0.000000612 32 1 0.000000987 -0.000001082 0.000000189 33 1 0.000000917 0.000000215 0.000000627 34 1 -0.000000131 -0.000000139 -0.000000167 35 1 -0.000000058 0.000000946 0.000000330 36 1 -0.000000029 0.000000217 0.000000073 37 1 0.000000042 -0.000000484 -0.000000156 38 1 -0.000000047 -0.000001228 -0.000000521 39 1 -0.000000655 -0.000001369 -0.000000931 40 1 -0.000000549 -0.000000609 -0.000000608 41 1 -0.000000292 0.000000112 -0.000000166 42 1 -0.000000067 0.000001105 0.000000404 43 1 0.000000264 0.000001422 0.000000720 44 1 0.000000634 0.000000509 0.000000573 45 1 0.000000573 -0.000000001 0.000000336 46 1 -0.000000796 0.000000549 -0.000000288 47 1 -0.000000782 0.000001022 -0.000000069 48 1 -0.000000627 0.000001009 -0.000000005 ------------------------------------------------------------------- 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 0.000000252 RMS 0.000000060 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= 4.50D-11 DEPred=-9.70D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00277 0.00305 0.00417 0.00657 Eigenvalues --- 0.00858 0.01023 0.01459 0.01572 0.01649 Eigenvalues --- 0.01822 0.01912 0.02052 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02233 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02273 Eigenvalues --- 0.02294 0.02297 0.02307 0.02355 0.02509 Eigenvalues --- 0.02530 0.02542 0.02922 0.03243 0.04385 Eigenvalues --- 0.04721 0.04948 0.05205 0.05500 0.05535 Eigenvalues --- 0.05624 0.06021 0.06740 0.06947 0.07241 Eigenvalues --- 0.07335 0.08453 0.08555 0.09540 0.12741 Eigenvalues --- 0.15337 0.15779 0.15853 0.15976 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16014 Eigenvalues --- 0.16024 0.16095 0.16283 0.17322 0.17650 Eigenvalues --- 0.18845 0.19438 0.21344 0.22026 0.22204 Eigenvalues --- 0.22798 0.23149 0.23299 0.23435 0.23739 Eigenvalues --- 0.24146 0.24568 0.24835 0.24987 0.25003 Eigenvalues --- 0.25248 0.25706 0.25827 0.26127 0.26987 Eigenvalues --- 0.28172 0.29575 0.29782 0.30233 0.31693 Eigenvalues --- 0.32332 0.33092 0.34100 0.34579 0.34674 Eigenvalues --- 0.34713 0.34933 0.34971 0.35242 0.35519 Eigenvalues --- 0.35551 0.35572 0.35596 0.35645 0.35690 Eigenvalues --- 0.35819 0.35987 0.36043 0.36312 0.36358 Eigenvalues --- 0.38697 0.40569 0.41027 0.42584 0.42779 Eigenvalues --- 0.43322 0.43651 0.46084 0.46189 0.46992 Eigenvalues --- 0.47092 0.47281 0.47523 0.47871 0.48139 Eigenvalues --- 0.48458 0.48677 0.50523 0.51585 0.52381 Eigenvalues --- 0.52881 0.53297 0.54020 0.56422 0.60053 Eigenvalues --- 0.65050 0.67126 1.30890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.93183506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31248033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89731 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 0.00000 -0.00000 -0.00000 2.08384 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 D1 0.00036 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 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27098 0.00000 0.00000 0.00002 0.00002 1.27100 D6 -0.83646 -0.00000 0.00000 0.00002 0.00002 -0.83645 D7 -2.93528 -0.00000 0.00000 0.00002 0.00002 -2.93527 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 -0.00000 0.00000 -0.00001 -0.00001 3.11824 D10 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D11 -3.13402 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0.00000 0.00000 0.00000 0.00060 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 0.000192 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.911667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926429 6.673650 2 9 0 -1.989261 10.819224 2.821692 3 9 0 2.367742 9.376063 -0.054746 4 8 0 1.084466 8.418405 4.470011 5 7 0 1.125837 11.197514 5.089252 6 7 0 2.143262 10.918508 5.935569 7 7 0 2.702146 12.623053 4.566782 8 7 0 -0.492353 7.381520 6.489984 9 7 0 3.769324 4.254694 11.990086 10 6 0 3.060294 11.796611 5.583603 11 6 0 1.480241 12.213049 4.284104 12 6 0 -0.101825 10.427956 5.115922 13 6 0 -0.055081 9.191359 4.179725 14 6 0 -1.351197 8.339272 4.373893 15 6 0 -1.368967 7.117941 3.443986 16 6 0 -1.478359 7.879580 5.803359 17 6 0 -2.193857 7.228666 8.034164 18 6 0 -0.874542 7.012729 7.765492 19 6 0 2.985401 4.722497 11.278604 20 6 0 0.121013 6.429809 8.682264 21 6 0 -0.114472 6.371341 10.060177 22 6 0 0.818214 5.810028 10.914148 23 6 0 2.013891 5.301841 10.397239 24 6 0 2.264416 5.361869 9.023761 25 6 0 1.322478 5.922358 8.177973 26 6 0 0.069844 9.649359 2.730013 27 6 0 1.179014 9.294912 1.966263 28 6 0 1.283480 9.734328 0.658423 29 6 0 0.320691 10.524811 0.057915 30 6 0 -0.791111 10.885663 0.808387 31 6 0 -0.892900 10.445730 2.114707 32 1 0 4.018837 11.847995 6.080842 33 1 0 0.825203 12.618332 3.526555 34 1 0 0.912721 7.973419 5.322994 35 1 0 -2.207697 8.974791 4.140691 36 1 0 -2.744123 7.002872 8.934774 37 1 0 -1.027563 6.782108 10.475292 38 1 0 0.628874 5.770809 11.980397 39 1 0 3.191690 4.967682 8.624602 40 1 0 1.511242 5.963535 7.112525 41 1 0 1.954025 8.677467 2.398990 42 1 0 0.441062 10.847322 -0.969032 43 1 0 -1.579576 11.502619 0.394534 44 1 0 -0.929752 11.081054 4.841407 45 1 0 -0.240000 10.104689 6.146910 46 1 0 -0.486844 6.499191 3.616893 47 1 0 -2.259954 6.514112 3.627455 48 1 0 -1.377261 7.427892 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917681 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647825 4.234228 4.799722 0.000000 5 N 5.482006 3.871533 5.596492 2.847564 0.000000 6 N 5.977070 5.175310 6.189781 3.085357 1.352498 7 N 7.665641 5.320568 5.658028 4.506143 2.188581 8 N 2.551363 5.245465 7.415648 2.764377 4.375203 9 N 9.342027 12.661508 13.163237 9.005358 10.139639 10 C 7.254542 5.837931 6.174921 4.068938 2.084568 11 C 6.630354 4.014828 5.259445 3.819754 1.343568 12 C 4.117882 2.996497 5.825894 2.421318 1.449167 13 C 4.045193 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875226 2.438843 3.849284 15 C 3.697783 3.804143 5.594929 2.960281 5.057061 16 C 1.734572 4.218159 7.165846 2.938745 4.277906 17 C 1.718390 6.332758 9.531524 4.986589 5.953539 18 C 2.540040 6.338229 8.789418 4.083360 5.355016 19 C 8.187416 11.551480 12.267110 7.976855 9.148327 20 C 3.984812 7.620139 9.490181 4.756662 6.053959 21 C 4.699688 8.700239 10.839807 6.072716 7.038495 22 C 6.072294 9.922792 11.637623 6.957113 7.940343 23 C 6.758200 10.190959 11.223568 6.760831 7.982627 24 C 6.291556 9.292048 9.926919 5.609932 7.129620 25 C 4.977351 7.977259 8.988788 4.476146 6.116055 26 C 5.273571 2.370001 3.620760 2.360572 3.012958 27 C 6.427566 3.618460 2.346089 2.654422 3.657292 28 C 7.590275 4.070328 1.346323 4.037259 4.668834 29 C 7.835903 3.614004 2.350049 4.948423 5.139567 30 C 6.923957 2.343796 3.605861 4.797149 4.700824 31 C 5.610595 1.356957 4.059864 3.683406 3.672655 32 H 8.042812 6.912139 6.817770 4.792431 3.126631 33 H 6.810511 3.413917 5.071237 4.312391 2.133337 34 H 4.118829 4.772485 5.744961 0.977286 3.239574 35 H 2.847529 2.278026 6.220719 3.355049 4.117368 36 H 2.453645 7.245973 10.610121 6.049457 6.881835 37 H 4.423397 8.706363 11.363907 6.572787 7.289881 38 H 6.768923 10.780677 12.683303 7.976417 8.785441 39 H 7.115220 9.734298 9.769534 5.797285 7.455015 40 H 4.919299 7.364949 7.984279 3.631997 5.624651 41 H 6.569806 4.507250 2.584573 2.261055 3.778100 42 H 8.867507 4.502982 2.590871 5.991393 6.106910 43 H 7.360179 2.554598 4.506152 5.763594 5.427037 44 H 4.183824 2.295727 6.144328 3.359272 2.073750 45 H 3.538263 3.824597 6.766959 2.722086 2.044118 46 H 4.193684 4.642444 5.468637 2.623015 5.181006 47 H 3.433604 4.388224 6.570002 3.939717 5.961097 48 H 4.592883 3.472091 4.882119 3.366830 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445686 6.432511 0.000000 9 N 9.149189 11.237159 7.628240 0.000000 10 C 1.317532 1.358382 5.738977 9.921000 0.000000 11 C 2.200629 1.319493 5.665748 11.311828 2.087747 12 C 2.439852 3.603090 3.364718 10.017439 3.477202 13 C 3.301324 4.419122 2.967157 9.999923 4.296949 14 C 4.615467 5.900642 2.476437 10.045392 5.733920 15 C 5.743522 6.938363 3.180571 10.374779 6.788686 16 C 4.729557 6.442537 1.300663 8.885582 5.999233 17 C 6.068743 8.068023 2.302818 7.749410 7.380885 18 C 5.264111 7.382423 1.381664 6.857073 6.567274 19 C 8.224826 10.370515 6.488147 1.157403 9.081945 20 C 5.637574 7.871195 2.467400 5.383584 6.858836 21 C 6.541138 8.786048 3.729549 4.825828 7.717021 22 C 7.255244 9.500293 4.874464 3.505105 8.323509 23 C 7.174272 9.384459 5.086548 2.591375 8.151569 24 C 6.358289 8.531182 4.254268 3.505662 7.339892 25 C 5.537470 7.735858 2.876121 4.827045 6.652639 26 C 4.023107 4.375568 4.426798 11.337439 4.657946 27 C 4.395592 4.489895 5.188313 11.514795 4.783603 28 C 5.476292 5.062866 6.534248 12.830136 5.627386 29 C 6.166326 5.513967 7.205056 13.913452 6.297311 30 C 5.907590 5.417278 6.681977 13.776709 6.202083 31 C 4.903140 4.865980 5.356572 12.553420 5.430088 32 H 2.098292 2.150992 6.361417 9.624948 1.081060 33 H 3.229555 2.145928 6.159713 12.257635 3.146792 34 H 3.250081 5.039146 1.920012 8.151025 4.392810 35 H 5.092197 6.131715 3.316639 10.936960 6.147877 36 H 6.943628 8.962569 3.345271 7.701455 8.240239 37 H 6.911803 9.107023 4.065516 5.629613 8.110760 38 H 8.082828 10.305988 5.830624 3.487281 9.118172 39 H 6.613806 8.678149 4.894424 3.488337 7.476577 40 H 5.131903 7.228294 2.532318 5.640006 6.225908 41 H 4.191117 4.563623 4.939683 10.716592 4.592891 42 H 7.111685 6.237864 8.277679 14.915723 7.120291 43 H 6.701028 6.082448 7.437743 14.683323 6.967156 44 H 3.266042 3.955233 4.073779 10.944593 4.121086 45 H 2.527233 4.182725 2.756270 9.189114 3.751247 46 H 5.641283 6.969479 3.005526 9.657281 6.671791 47 H 6.641867 7.926155 3.474317 10.554182 7.748312 48 H 6.090546 6.952412 4.187088 11.338858 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390976 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897788 3.918828 2.562551 1.535152 0.000000 16 C 5.462637 2.976851 2.526395 1.506937 2.481673 17 C 7.239200 4.809178 4.825269 3.916772 4.665023 18 C 6.686433 4.391023 4.275004 3.672854 4.350970 19 C 10.358422 8.947730 8.922406 8.919763 9.277926 20 C 7.391696 5.362242 5.284886 4.937156 5.489365 21 C 8.368494 6.395463 6.521943 6.142969 6.775335 22 C 9.240911 7.469348 7.586072 7.340187 7.892890 23 C 9.242294 7.658043 7.620136 7.538601 7.942901 24 C 8.367673 6.821697 6.596192 6.599914 6.886157 25 C 7.399993 5.630738 5.345093 5.240328 5.575296 26 C 3.313144 2.515600 1.525463 2.537327 2.998001 27 C 3.738803 3.583949 2.536362 3.621035 3.662659 28 C 4.396400 4.719055 3.806065 4.763656 4.651915 29 C 4.696315 5.076547 4.348405 5.118541 5.091874 30 C 4.359082 4.386282 3.844259 4.417085 4.634223 31 C 3.668990 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464015 5.221950 6.637927 7.639034 33 H 1.080374 2.860631 3.598010 4.874941 5.922457 34 H 4.401798 2.664007 1.930565 2.481928 3.077111 35 H 4.909966 2.738149 2.163835 1.091724 2.153313 36 H 8.162103 5.770318 5.884803 4.952559 5.661541 37 H 8.609007 6.547675 6.810607 6.305281 7.047596 38 H 10.072745 8.327302 8.545082 8.269013 8.869974 39 H 8.617675 7.278233 6.938148 7.076296 7.229246 40 H 6.859836 5.149705 4.633954 4.619284 4.804835 41 H 4.034658 3.830463 2.733424 3.865114 3.816596 42 H 5.526349 6.123500 5.431213 6.168416 6.054685 43 H 4.999594 5.062623 4.689743 5.088637 5.344990 44 H 2.720306 1.089660 2.184907 2.813104 4.225157 45 H 3.297644 1.089280 2.176736 2.737708 4.183422 46 H 6.079701 4.222620 2.784056 2.169344 1.091279 47 H 6.848220 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433972 2.792210 24 C 5.542403 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487157 3.717377 1.398332 26 C 3.869691 6.254448 5.761921 10.288481 6.767379 27 C 4.877305 7.243276 6.561745 10.530418 7.377862 28 C 6.126844 8.530637 7.910410 11.866053 8.755181 29 C 6.576014 8.989331 8.553949 12.910127 9.549257 30 C 5.870144 8.219074 7.962907 12.722896 9.093104 31 C 4.531450 6.861629 6.611898 11.479269 7.764563 32 H 6.785608 7.984437 7.082583 8.880171 7.163600 33 H 5.739861 7.647336 7.230525 11.274081 8.085483 34 H 2.440660 4.189980 3.175379 7.094631 3.780771 35 H 2.120350 4.267115 4.331993 9.797962 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742036 2.723898 4.581614 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784555 4.022156 2.686846 4.590156 2.148075 41 H 4.899756 7.145567 6.290586 9.775124 6.920363 42 H 7.639172 10.054601 9.629476 13.928091 10.619056 43 H 6.510918 8.775418 8.659515 13.611468 9.864679 44 H 3.387589 5.160673 5.010447 9.858863 6.122938 45 H 2.569566 3.956108 3.547205 8.105892 4.479184 46 H 2.769334 4.791483 4.198202 8.597379 5.102184 47 H 2.685135 4.464756 4.392190 9.447947 5.588131 48 H 3.436934 5.698758 5.407207 10.257768 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070865 9.025885 7.925275 6.718623 27 C 8.702403 9.609331 9.366055 8.152006 7.069656 28 C 10.082506 10.990746 10.724970 9.489969 8.430674 29 C 10.839093 11.846287 11.706749 10.527129 9.387305 30 C 10.316616 11.422714 11.445225 10.360546 9.133042 31 C 8.963096 10.091967 10.173955 9.140531 7.882385 32 H 7.931777 8.370297 8.093406 7.335434 6.839698 33 H 9.088240 10.046371 10.106944 9.216662 8.168172 34 H 5.105163 5.995848 5.839338 4.726833 3.539161 35 H 6.797048 8.065456 8.393852 7.543035 6.170829 36 H 2.929237 4.246297 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263818 9.056499 8.681614 7.414656 6.433204 42 H 11.915808 12.912263 12.744342 11.544294 10.425922 43 H 11.040888 12.199069 12.305152 11.267150 10.007156 44 H 7.076839 8.229051 8.540000 7.771993 6.543497 45 H 5.409927 6.503114 6.797990 6.086273 4.904941 46 H 6.455301 7.445002 7.325327 6.172289 4.940631 47 H 6.782580 7.941457 8.097242 7.135665 5.821616 48 H 7.837343 8.942420 8.944946 7.838015 6.554874 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626419 5.613607 6.430582 7.190462 7.201420 33 H 3.165414 3.688471 4.093125 4.082747 3.605974 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762652 4.037379 4.989129 5.046223 4.094191 36 H 7.308992 8.318930 9.601063 10.029744 9.215665 37 H 8.331554 9.142578 10.508446 11.151115 10.504481 38 H 10.046157 10.630373 12.013537 12.839045 12.368989 39 H 8.149246 8.192024 9.477457 10.607189 10.581986 40 H 5.905027 6.139418 7.478381 8.484703 8.322880 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975420 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423418 46 H 3.319641 3.649071 4.727865 5.433605 5.217416 47 H 4.007884 4.724288 5.633903 5.957101 5.405099 48 H 2.671973 3.194758 3.927391 4.236592 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466972 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023407 4.980970 0.000000 35 H 2.827890 7.126654 4.780276 3.483905 0.000000 36 H 7.860891 8.795326 8.574515 5.230624 5.211473 37 H 9.129055 8.392887 9.261706 5.632948 6.806449 38 H 11.022818 9.122981 10.880926 7.018053 8.931552 39 H 9.437776 7.381977 9.493302 5.012861 8.081817 40 H 7.130789 6.479140 7.590530 2.756861 5.632936 41 H 3.363414 5.279368 4.251595 3.182733 4.521266 42 H 3.383811 7.968847 4.847096 6.933352 6.052402 43 H 2.132495 7.987215 4.103332 6.554122 4.562691 44 H 2.799979 5.158772 2.678045 3.644726 2.561345 45 H 4.098932 4.602301 3.784087 2.559280 3.028764 46 H 4.242242 7.414978 6.258875 2.653849 3.060114 47 H 4.428867 8.596081 6.840312 3.882048 2.514176 48 H 3.069538 7.887994 5.750283 3.754831 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744359 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815265 10.099903 7.352045 5.457004 42 H 11.091013 12.233371 13.910210 11.583347 9.503063 43 H 9.723148 11.144938 13.113471 11.541422 9.239373 44 H 6.056332 7.087395 9.032895 8.286867 6.107817 45 H 4.864574 5.513138 7.318950 6.656147 4.598740 46 H 5.799040 6.885496 8.468976 6.399553 4.061861 47 H 5.351723 6.963008 8.869581 7.555352 5.164375 48 H 6.691922 8.110872 9.929647 8.105666 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974526 4.513831 0.000000 45 H 4.571390 7.186930 6.069473 1.770137 0.000000 46 H 3.490847 6.387328 6.050782 4.763304 4.411522 47 H 4.893551 6.870217 5.983301 4.909182 4.829089 48 H 3.557936 5.131659 4.545014 4.417848 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523870278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000017 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2433 611. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000095 0.000000713 0.000000290 2 9 0.000000352 0.000001125 0.000000622 3 9 -0.000000272 0.000000381 -0.000000121 4 8 -0.000000082 -0.000000018 -0.000000212 5 7 0.000000904 -0.000000136 0.000000317 6 7 0.000000725 -0.000000649 0.000000225 7 7 0.000001029 -0.000000420 0.000000372 8 7 -0.000000304 0.000000125 -0.000000145 9 7 -0.000000467 -0.000002113 -0.000001112 10 6 0.000000821 -0.000000841 0.000000324 11 6 0.000000738 -0.000000124 0.000000642 12 6 0.000000554 0.000000170 0.000000365 13 6 -0.000000053 0.000000288 0.000000147 14 6 -0.000000176 0.000000761 0.000000136 15 6 -0.000000650 0.000000821 -0.000000048 16 6 0.000000036 0.000000317 0.000000053 17 6 -0.000000050 0.000000226 -0.000000018 18 6 -0.000000174 -0.000000104 0.000000025 19 6 -0.000000405 -0.000001758 -0.000000953 20 6 -0.000000241 -0.000000480 -0.000000404 21 6 -0.000000110 -0.000000716 -0.000000333 22 6 -0.000000219 -0.000001068 -0.000000512 23 6 -0.000000328 -0.000001359 -0.000000768 24 6 -0.000000456 -0.000001186 -0.000000768 25 6 -0.000000453 -0.000000693 -0.000000565 26 6 0.000000053 0.000000582 0.000000265 27 6 -0.000000157 0.000000385 0.000000055 28 6 -0.000000284 0.000000604 0.000000199 29 6 -0.000000018 0.000000957 0.000000322 30 6 0.000000127 0.000001139 0.000000552 31 6 0.000000187 0.000000936 0.000000476 32 1 0.000001015 -0.000001139 0.000000189 33 1 0.000000939 0.000000210 0.000000704 34 1 -0.000000193 -0.000000169 -0.000000149 35 1 0.000000002 0.000000929 0.000000377 36 1 -0.000000060 0.000000268 0.000000062 37 1 0.000000078 -0.000000535 -0.000000151 38 1 -0.000000062 -0.000001239 -0.000000514 39 1 -0.000000642 -0.000001333 -0.000000939 40 1 -0.000000516 -0.000000621 -0.000000567 41 1 -0.000000286 0.000000076 -0.000000162 42 1 -0.000000059 0.000001106 0.000000395 43 1 0.000000284 0.000001426 0.000000736 44 1 0.000000645 0.000000450 0.000000550 45 1 0.000000465 0.000000097 0.000000371 46 1 -0.000000744 0.000000547 -0.000000255 47 1 -0.000000753 0.000001045 -0.000000074 48 1 -0.000000647 0.000001016 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 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 0.000000180 RMS 0.000000039 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= -5.09D-11 DEPred=-3.91D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00241 0.00303 0.00422 0.00683 Eigenvalues --- 0.00858 0.01023 0.01455 0.01572 0.01650 Eigenvalues --- 0.01822 0.01910 0.02047 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02233 Eigenvalues --- 0.02237 0.02242 0.02262 0.02266 0.02273 Eigenvalues --- 0.02295 0.02297 0.02307 0.02357 0.02510 Eigenvalues --- 0.02525 0.02540 0.02924 0.03242 0.04393 Eigenvalues --- 0.04725 0.04962 0.05209 0.05494 0.05537 Eigenvalues --- 0.05621 0.06021 0.06744 0.06972 0.07289 Eigenvalues --- 0.07397 0.08463 0.08555 0.09553 0.12747 Eigenvalues --- 0.15408 0.15779 0.15856 0.15974 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16013 0.16013 Eigenvalues --- 0.16025 0.16095 0.16282 0.17332 0.17691 Eigenvalues --- 0.18836 0.19453 0.21377 0.22029 0.22240 Eigenvalues --- 0.22783 0.23142 0.23316 0.23448 0.23730 Eigenvalues --- 0.24149 0.24570 0.24836 0.24988 0.25002 Eigenvalues --- 0.25254 0.25713 0.25833 0.26151 0.27228 Eigenvalues --- 0.28217 0.29576 0.29838 0.30253 0.31682 Eigenvalues --- 0.32336 0.33099 0.34115 0.34579 0.34673 Eigenvalues --- 0.34716 0.34941 0.34972 0.35221 0.35517 Eigenvalues --- 0.35548 0.35572 0.35597 0.35641 0.35690 Eigenvalues --- 0.35819 0.35983 0.36041 0.36311 0.36379 Eigenvalues --- 0.38787 0.40624 0.41020 0.42582 0.42780 Eigenvalues --- 0.43358 0.43671 0.46088 0.46205 0.46995 Eigenvalues --- 0.47100 0.47282 0.47549 0.47887 0.48095 Eigenvalues --- 0.48491 0.48681 0.50449 0.51515 0.52364 Eigenvalues --- 0.52887 0.53293 0.54019 0.56474 0.60083 Eigenvalues --- 0.65085 0.67169 1.30859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.99868549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63242 0.36758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 1.56250 0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86276 -0.00000 -0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.277883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926417 6.673646 2 9 0 -1.989255 10.819231 2.821698 3 9 0 2.367737 9.376057 -0.054750 4 8 0 1.084465 8.418394 4.470005 5 7 0 1.125845 11.197508 5.089249 6 7 0 2.143283 10.918491 5.935548 7 7 0 2.702143 12.623060 4.566781 8 7 0 -0.492354 7.381522 6.489985 9 7 0 3.769325 4.254710 11.990094 10 6 0 3.060307 11.796602 5.583583 11 6 0 1.480235 12.213057 4.284113 12 6 0 -0.101816 10.427950 5.115924 13 6 0 -0.055079 9.191355 4.179725 14 6 0 -1.351198 8.339273 4.373893 15 6 0 -1.368977 7.117945 3.443983 16 6 0 -1.478360 7.879578 5.803359 17 6 0 -2.193861 7.228656 8.034160 18 6 0 -0.874544 7.012726 7.765491 19 6 0 2.985402 4.722509 11.278611 20 6 0 0.121011 6.429809 8.682265 21 6 0 -0.114483 6.371325 10.060177 22 6 0 0.818203 5.810017 10.914149 23 6 0 2.013891 5.301849 10.397244 24 6 0 2.264425 5.361892 9.023769 25 6 0 1.322486 5.922377 8.177979 26 6 0 0.069845 9.649358 2.730013 27 6 0 1.179013 9.294906 1.966261 28 6 0 1.283478 9.734325 0.658422 29 6 0 0.320691 10.524813 0.057916 30 6 0 -0.791107 10.885669 0.808391 31 6 0 -0.892896 10.445734 2.114711 32 1 0 4.018856 11.847980 6.080810 33 1 0 0.825185 12.618351 3.526581 34 1 0 0.912721 7.973411 5.322990 35 1 0 -2.207696 8.974797 4.140695 36 1 0 -2.744129 7.002858 8.934768 37 1 0 -1.027582 6.782077 10.475288 38 1 0 0.628856 5.770786 11.980396 39 1 0 3.191707 4.967721 8.624613 40 1 0 1.511258 5.963566 7.112533 41 1 0 1.954021 8.677457 2.398985 42 1 0 0.441063 10.847325 -0.969030 43 1 0 -1.579570 11.502629 0.394540 44 1 0 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6.332761 9.531525 4.986592 5.953549 18 C 2.540040 6.338230 8.789419 4.083362 5.355019 19 C 8.187417 11.551476 12.267113 7.976856 9.148320 20 C 3.984813 7.620138 9.490183 4.756663 6.053958 21 C 4.699688 8.700242 10.839814 6.072724 7.038506 22 C 6.072294 9.922793 11.637630 6.957120 7.940350 23 C 6.758201 10.190956 11.223571 6.760832 7.982621 24 C 6.291557 9.292041 9.926917 5.609926 7.129602 25 C 4.977352 7.977252 8.988786 4.476139 6.116038 26 C 5.273574 2.370001 3.620760 2.360572 3.012956 27 C 6.427567 3.618460 2.346089 2.654421 3.657291 28 C 7.590276 4.070328 1.346324 4.037258 4.668831 29 C 7.835905 3.614004 2.350049 4.948423 5.139563 30 C 6.923959 2.343795 3.605862 4.797149 4.700819 31 C 5.610599 1.356957 4.059864 3.683406 3.672650 32 H 8.042833 6.912129 6.817748 4.792432 3.126631 33 H 6.810511 3.413907 5.071279 4.312415 2.133337 34 H 4.118832 4.772486 5.744961 0.977286 3.239577 35 H 2.847529 2.278027 6.220720 3.355049 4.117365 36 H 2.453644 7.245976 10.610122 6.049461 6.881846 37 H 4.423396 8.706370 11.363918 6.572800 7.289904 38 H 6.768922 10.780680 12.683312 7.976426 8.785455 39 H 7.115222 9.734288 9.769528 5.797273 7.454987 40 H 4.919301 7.364940 7.984271 3.631980 5.624622 41 H 6.569807 4.507250 2.584573 2.261054 3.778102 42 H 8.867508 4.502982 2.590871 5.991392 6.106906 43 H 7.360182 2.554598 4.506152 5.763593 5.427031 44 H 4.183830 2.295727 6.144330 3.359273 2.073749 45 H 3.538277 3.824600 6.766959 2.722087 2.044119 46 H 4.193677 4.642444 5.468636 2.623014 5.181009 47 H 3.433592 4.388224 6.570003 3.939717 5.961098 48 H 4.592876 3.472090 4.882121 3.366830 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445687 6.432515 0.000000 9 N 9.149182 11.237160 7.628241 0.000000 10 C 1.317532 1.358382 5.738981 9.920999 0.000000 11 C 2.200630 1.319493 5.665749 11.311825 2.087747 12 C 2.439853 3.603090 3.364712 10.017427 3.477203 13 C 3.301319 4.419128 2.967155 9.999920 4.296948 14 C 4.615466 5.900645 2.476438 10.045394 5.733921 15 C 5.743519 6.938371 3.180577 10.374791 6.788687 16 C 4.729563 6.442543 1.300663 8.885582 5.999240 17 C 6.068762 8.068034 2.302818 7.749411 7.380904 18 C 5.264121 7.382431 1.381664 6.857073 6.567286 19 C 8.224821 10.370516 6.488148 1.157403 9.081945 20 C 5.637580 7.871202 2.467400 5.383585 6.858845 21 C 6.541161 8.786067 3.729551 4.825828 7.717046 22 C 7.255261 9.500309 4.874465 3.505105 8.323530 23 C 7.174270 9.384462 5.086548 2.591375 8.151572 24 C 6.358268 8.531172 4.254268 3.505662 7.339877 25 C 5.537450 7.735849 2.876121 4.827045 6.652625 26 C 4.023095 4.375570 4.426798 11.337437 4.657938 27 C 4.395575 4.489904 5.188313 11.514797 4.783594 28 C 5.476274 5.062872 6.534248 12.830137 5.627373 29 C 6.166310 5.513965 7.205057 13.913452 6.297296 30 C 5.907576 5.417271 6.681977 13.776707 6.202069 31 C 4.903129 4.865974 5.356572 12.553418 5.430077 32 H 2.098292 2.150992 6.361423 9.624950 1.081060 33 H 3.229555 2.145928 6.159713 12.257631 3.146792 34 H 3.250077 5.039159 1.920012 8.151025 4.392815 35 H 5.092196 6.131712 3.316638 10.936959 6.147875 36 H 6.943651 8.962581 3.345271 7.701456 8.240261 37 H 6.911841 9.107052 4.065519 5.629613 8.110800 38 H 8.082855 10.306011 5.830625 3.487281 9.118203 39 H 6.613768 8.678128 4.894423 3.488337 7.476546 40 H 5.131864 7.228273 2.532316 5.640006 6.225877 41 H 4.191101 4.563640 4.939684 10.716595 4.592885 42 H 7.111667 6.237862 8.277679 14.915724 7.120275 43 H 6.701016 6.082436 7.437743 14.683321 6.967141 44 H 3.266045 3.955227 4.073770 10.944579 4.121085 45 H 2.527240 4.182725 2.756263 9.189099 3.751251 46 H 5.641280 6.969491 3.005534 9.657297 6.671794 47 H 6.641866 7.926160 3.474324 10.554196 7.748314 48 H 6.090540 6.952418 4.187094 11.338870 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897796 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976851 2.526396 1.506938 2.481673 17 C 7.239205 4.809183 4.825272 3.916772 4.665021 18 C 6.686436 4.391022 4.275005 3.672855 4.350973 19 C 10.358418 8.947719 8.922404 8.919765 9.277937 20 C 7.391697 5.362236 5.284885 4.937157 5.489371 21 C 8.368504 6.395467 6.521948 6.142972 6.775338 22 C 9.240919 7.469348 7.586075 7.340190 7.892896 23 C 9.242292 7.658033 7.620134 7.538602 7.942911 24 C 8.367661 6.821678 6.596184 6.599914 6.886170 25 C 7.399981 5.630719 5.345085 5.240328 5.575309 26 C 3.313153 2.515600 1.525463 2.537327 2.998002 27 C 3.738820 3.583948 2.536361 3.621035 3.662660 28 C 4.396415 4.719055 3.806065 4.763656 4.651916 29 C 4.696323 5.076548 4.348405 5.118541 5.091874 30 C 4.359083 4.386282 3.844259 4.417085 4.634223 31 C 3.668990 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464016 5.221948 6.637927 7.639034 33 H 1.080374 2.860630 3.598023 4.874946 5.922469 34 H 4.401810 2.664005 1.930565 2.481929 3.077115 35 H 4.909962 2.738148 2.163834 1.091724 2.153313 36 H 8.162109 5.770324 5.884806 4.952559 5.661538 37 H 8.609027 6.547688 6.810617 6.305284 7.047596 38 H 10.072759 8.327306 8.545088 8.269016 8.869978 39 H 8.617655 7.278207 6.938136 7.076296 7.229262 40 H 6.859815 5.149677 4.633939 4.619284 4.804851 41 H 4.034681 3.830463 2.733424 3.865114 3.816597 42 H 5.526357 6.123500 5.431213 6.168416 6.054685 43 H 4.999590 5.062624 4.689743 5.088637 5.344989 44 H 2.720298 1.089660 2.184906 2.813100 4.225154 45 H 3.297641 1.089280 2.176736 2.737708 4.183423 46 H 6.079714 4.222620 2.784056 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884006 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254450 5.761922 10.288480 6.767379 27 C 4.877305 7.243278 6.561747 10.530419 7.377863 28 C 6.126844 8.530638 7.910411 11.866055 8.755182 29 C 6.576015 8.989333 8.553950 12.910128 9.549258 30 C 5.870145 8.219076 7.962908 12.722895 9.093104 31 C 4.531451 6.861632 6.611899 11.479267 7.764563 32 H 6.785616 7.984460 7.082599 8.880175 7.163613 33 H 5.739862 7.647335 7.230524 11.274077 8.085481 34 H 2.440662 4.189983 3.175381 7.094631 3.780772 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022158 2.686846 4.590156 2.148075 41 H 4.899756 7.145569 6.290588 9.775127 6.920365 42 H 7.639173 10.054602 9.629478 13.928092 10.619057 43 H 6.510919 8.775420 8.659516 13.611465 9.864678 44 H 3.387586 5.160674 5.010442 9.858849 6.122929 45 H 2.569568 3.956115 3.547203 8.105877 4.479176 46 H 2.769334 4.791481 4.198207 8.597394 5.102193 47 H 2.685134 4.464750 4.392193 9.447961 5.588138 48 H 3.436934 5.698755 5.407210 10.257779 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031860 9.070869 9.025884 7.925270 6.718618 27 C 8.702409 9.609336 9.366056 8.152002 7.069652 28 C 10.082512 10.990751 10.724971 9.489966 8.430670 29 C 10.839098 11.846291 11.706750 10.527125 9.387301 30 C 10.316620 11.422717 11.445225 10.360541 9.133037 31 C 8.963100 10.091970 10.173953 9.140526 7.882379 32 H 7.931810 8.370326 8.093413 7.335419 6.839686 33 H 9.088244 10.046374 10.106940 9.216652 8.168162 34 H 5.105170 5.995854 5.839338 4.726827 3.539153 35 H 6.797048 8.065456 8.393852 7.543034 6.170827 36 H 2.929234 4.246296 5.260325 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263825 9.056506 8.681616 7.414653 6.433200 42 H 11.915813 12.912268 12.744343 11.544291 10.425919 43 H 11.040892 12.199071 12.305151 11.267144 10.007151 44 H 7.076838 8.229047 8.539988 7.771973 6.543478 45 H 5.409929 6.503111 6.797977 6.086250 4.904918 46 H 6.455307 7.445010 7.325340 6.172307 4.940647 47 H 6.782582 7.941462 8.097254 7.135682 5.821633 48 H 7.837347 8.942426 8.944956 7.838028 6.554885 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626408 5.613592 6.430562 7.190441 7.201402 33 H 3.165436 3.688506 4.093162 4.082775 3.605988 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037379 4.989130 5.046225 4.094192 36 H 7.308995 8.318932 9.601065 10.029746 9.215667 37 H 8.331563 9.142589 10.508456 11.151124 10.504489 38 H 10.046163 10.630381 12.013545 12.839053 12.368994 39 H 8.149236 8.192016 9.477450 10.607182 10.581977 40 H 5.905016 6.139408 7.478372 8.484695 8.322871 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920308 4.975423 4.040132 45 H 3.460999 4.488557 5.708033 6.129172 5.423420 46 H 3.319641 3.649071 4.727864 5.433604 5.217414 47 H 4.007884 4.724289 5.633904 5.957101 5.405099 48 H 2.671974 3.194760 3.927393 4.236593 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466958 0.000000 33 H 3.108930 4.161381 0.000000 34 H 4.434602 5.023410 4.980986 0.000000 35 H 2.827891 7.126653 4.780271 3.483906 0.000000 36 H 7.860894 8.795354 8.574512 5.230628 5.211472 37 H 9.129063 8.392935 9.261716 5.632959 6.806450 38 H 11.022823 9.123021 10.880932 7.018062 8.931552 39 H 9.437767 7.381943 9.493287 5.012850 8.081815 40 H 7.130779 6.479108 7.590515 2.756844 5.632934 41 H 3.363414 5.279355 4.251633 3.182733 4.521267 42 H 3.383811 7.968824 4.847123 6.933351 6.052403 43 H 2.132495 7.987197 4.103336 6.554122 4.562692 44 H 2.799980 5.158773 2.678033 3.644723 2.561340 45 H 4.098933 4.602306 3.784081 2.559277 3.028764 46 H 4.242242 7.414980 6.258893 2.653853 3.060114 47 H 4.428867 8.596083 6.840320 3.882051 2.514176 48 H 3.069537 7.887990 5.750298 3.754835 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950949 2.470223 0.000000 41 H 8.221518 8.815276 10.099912 7.352037 5.456993 42 H 11.091014 12.233380 13.910218 11.583340 9.503056 43 H 9.723150 11.144945 13.113475 11.541413 9.239365 44 H 6.056335 7.087403 9.032895 8.286841 6.107790 45 H 4.864583 5.513152 7.318953 6.656117 4.598708 46 H 5.799036 6.885498 8.468983 6.399574 4.061883 47 H 5.351716 6.963003 8.869582 7.555375 5.164399 48 H 6.691918 8.110873 9.929652 8.105681 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974528 4.513833 0.000000 45 H 4.571389 7.186931 6.069475 1.770137 0.000000 46 H 3.490848 6.387327 6.050781 4.763302 4.411523 47 H 4.893552 6.870217 5.983301 4.909178 4.829090 48 H 3.557938 5.131660 4.545013 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521351604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000004 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2930 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1399 612. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000046 0.000000736 0.000000271 2 9 0.000000335 0.000001108 0.000000664 3 9 -0.000000366 0.000000419 -0.000000058 4 8 -0.000000138 -0.000000017 -0.000000096 5 7 0.000000614 -0.000000294 0.000000355 6 7 0.000000716 -0.000000453 0.000000411 7 7 0.000001113 -0.000000636 0.000000466 8 7 -0.000000209 -0.000000022 -0.000000075 9 7 -0.000000372 -0.000002178 -0.000001039 10 6 0.000000900 -0.000000696 0.000000210 11 6 0.000001013 -0.000000016 0.000000482 12 6 0.000000439 0.000000147 0.000000395 13 6 0.000000092 0.000000344 0.000000168 14 6 -0.000000189 0.000000629 0.000000132 15 6 -0.000000594 0.000000823 -0.000000071 16 6 -0.000000141 0.000000451 0.000000092 17 6 -0.000000050 0.000000265 0.000000039 18 6 -0.000000179 -0.000000052 -0.000000168 19 6 -0.000000725 -0.000001574 -0.000001224 20 6 -0.000000235 -0.000000496 -0.000000372 21 6 -0.000000070 -0.000000684 -0.000000295 22 6 0.000000020 -0.000001141 -0.000000573 23 6 -0.000000282 -0.000001389 -0.000000662 24 6 -0.000000524 -0.000001215 -0.000000599 25 6 -0.000000402 -0.000000783 -0.000000560 26 6 0.000000004 0.000000554 0.000000244 27 6 -0.000000136 0.000000394 0.000000021 28 6 -0.000000189 0.000000594 0.000000102 29 6 -0.000000034 0.000000952 0.000000369 30 6 0.000000160 0.000001124 0.000000512 31 6 0.000000160 0.000000938 0.000000459 32 1 0.000000945 -0.000001122 0.000000191 33 1 0.000000913 0.000000160 0.000000611 34 1 -0.000000170 -0.000000147 -0.000000159 35 1 -0.000000026 0.000000944 0.000000354 36 1 -0.000000047 0.000000259 0.000000066 37 1 0.000000063 -0.000000463 -0.000000155 38 1 -0.000000052 -0.000001188 -0.000000546 39 1 -0.000000687 -0.000001374 -0.000000952 40 1 -0.000000553 -0.000000645 -0.000000589 41 1 -0.000000281 0.000000099 -0.000000145 42 1 -0.000000057 0.000001101 0.000000403 43 1 0.000000272 0.000001412 0.000000731 44 1 0.000000634 0.000000464 0.000000583 45 1 0.000000520 0.000000052 0.000000350 46 1 -0.000000765 0.000000555 -0.000000266 47 1 -0.000000758 0.000001045 -0.000000071 48 1 -0.000000639 0.000001019 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002178 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 0.000000302 RMS 0.000000078 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= 1.91D-11 DEPred=-1.28D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00299 0.00382 0.00422 0.00658 Eigenvalues --- 0.00867 0.01029 0.01429 0.01586 0.01645 Eigenvalues --- 0.01822 0.01913 0.02060 0.02120 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02232 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02294 0.02297 0.02311 0.02356 0.02509 Eigenvalues --- 0.02535 0.02546 0.02921 0.03242 0.04391 Eigenvalues --- 0.04723 0.04943 0.05195 0.05492 0.05533 Eigenvalues --- 0.05624 0.06023 0.06734 0.06854 0.07114 Eigenvalues --- 0.07385 0.08425 0.08556 0.09545 0.12786 Eigenvalues --- 0.15260 0.15732 0.15848 0.15973 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16013 Eigenvalues --- 0.16024 0.16090 0.16270 0.17308 0.17586 Eigenvalues --- 0.18845 0.19430 0.21355 0.22025 0.22182 Eigenvalues --- 0.22853 0.23193 0.23278 0.23408 0.23726 Eigenvalues --- 0.24141 0.24590 0.24845 0.24987 0.25003 Eigenvalues --- 0.25260 0.25707 0.25827 0.26149 0.27032 Eigenvalues --- 0.28211 0.29582 0.29789 0.30220 0.31528 Eigenvalues --- 0.32301 0.33097 0.34097 0.34569 0.34663 Eigenvalues --- 0.34712 0.34914 0.34965 0.35210 0.35516 Eigenvalues --- 0.35544 0.35572 0.35597 0.35635 0.35686 Eigenvalues --- 0.35817 0.35983 0.36036 0.36312 0.36380 Eigenvalues --- 0.38666 0.40608 0.40922 0.42622 0.42757 Eigenvalues --- 0.43316 0.43643 0.46086 0.46191 0.46974 Eigenvalues --- 0.47094 0.47281 0.47534 0.47857 0.48077 Eigenvalues --- 0.48465 0.48672 0.50376 0.51505 0.52342 Eigenvalues --- 0.52874 0.53302 0.54020 0.56432 0.60034 Eigenvalues --- 0.64934 0.67151 1.30758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.48954770D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30534274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 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0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000200 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.085909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978065 7.926451 6.673660 2 9 0 -1.989274 10.819208 2.821677 3 9 0 2.367755 9.376073 -0.054735 4 8 0 1.084467 8.418422 4.470020 5 7 0 1.125824 11.197523 5.089256 6 7 0 2.143228 10.918535 5.935603 7 7 0 2.702147 12.623048 4.566790 8 7 0 -0.492353 7.381518 6.489982 9 7 0 3.769324 4.254664 11.990066 10 6 0 3.060269 11.796629 5.583640 11 6 0 1.480247 12.213039 4.284093 12 6 0 -0.101840 10.427967 5.115916 13 6 0 -0.055085 9.191366 4.179726 14 6 0 -1.351196 8.339270 4.373892 15 6 0 -1.368954 7.117936 3.443990 16 6 0 -1.478359 7.879584 5.803360 17 6 0 -2.193849 7.228689 8.034173 18 6 0 -0.874538 7.012737 7.765493 19 6 0 2.985402 4.722474 11.278588 20 6 0 0.121017 6.429809 8.682261 21 6 0 -0.114451 6.371368 10.060179 22 6 0 0.818234 5.810047 10.914145 23 6 0 2.013893 5.301826 10.397227 24 6 0 2.264401 5.361828 9.023746 25 6 0 1.322464 5.922326 8.177962 26 6 0 0.069842 9.649360 2.730012 27 6 0 1.179018 9.294919 1.966268 28 6 0 1.283487 9.734331 0.658427 29 6 0 0.320694 10.524804 0.057912 30 6 0 -0.791114 10.885650 0.808377 31 6 0 -0.892905 10.445721 2.114699 32 1 0 4.018800 11.848023 6.080900 33 1 0 0.825229 12.618304 3.526519 34 1 0 0.912719 7.973431 5.322999 35 1 0 -2.207700 8.974783 4.140685 36 1 0 -2.744112 7.002903 8.934787 37 1 0 -1.027527 6.782161 10.475299 38 1 0 0.628908 5.770849 11.980397 39 1 0 3.191661 4.967615 8.624580 40 1 0 1.511214 5.963484 7.112511 41 1 0 1.954032 8.677482 2.399002 42 1 0 0.441068 10.847312 -0.969035 43 1 0 -1.579582 11.502598 0.394518 44 1 0 -0.929765 11.081063 4.841391 45 1 0 -0.240024 10.104704 6.146904 46 1 0 -0.486827 6.499193 3.616903 47 1 0 -2.259937 6.514101 3.627458 48 1 0 -1.377247 7.427882 2.397739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917674 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647820 4.234228 4.799722 0.000000 5 N 5.481984 3.871546 5.596492 2.847555 0.000000 6 N 5.977034 5.175323 6.189810 3.085365 1.352497 7 N 7.665620 5.320590 5.658017 4.506122 2.188581 8 N 2.551363 5.245469 7.415645 2.764377 4.375206 9 N 9.342027 12.661518 13.163223 9.005356 10.139653 10 C 7.254509 5.837951 6.174945 4.068935 2.084568 11 C 6.630341 4.014848 5.259418 3.819729 1.343569 12 C 4.117866 2.996499 5.825892 2.421317 1.449167 13 C 4.045185 2.869713 4.882103 1.407228 2.499291 14 C 2.847113 2.994430 5.875227 2.438843 3.849283 15 C 3.697797 3.804141 5.594931 2.960282 5.057059 16 C 1.734571 4.218158 7.165846 2.938744 4.277901 17 C 1.718390 6.332756 9.531523 4.986583 5.953521 18 C 2.540040 6.338231 8.789413 4.083356 5.355009 19 C 8.187415 11.551489 12.267097 7.976853 9.148340 20 C 3.984812 7.620144 9.490174 4.756658 6.053959 21 C 4.699690 8.700239 10.839792 6.072703 7.038475 22 C 6.072296 9.922794 11.637607 6.957101 7.940330 23 C 6.758200 10.190967 11.223557 6.760828 7.982636 24 C 6.291554 9.292061 9.926915 5.609940 7.129649 25 C 4.977349 7.977271 8.988787 4.476156 6.116084 26 C 5.273568 2.370001 3.620760 2.360572 3.012962 27 C 6.427564 3.618461 2.346089 2.654422 3.657292 28 C 7.590275 4.070328 1.346323 4.037259 4.668836 29 C 7.835903 3.614004 2.350049 4.948423 5.139573 30 C 6.923955 2.343796 3.605861 4.797149 4.700834 31 C 5.610591 1.356957 4.059864 3.683406 3.672664 32 H 8.042774 6.912159 6.817808 4.792433 3.126631 33 H 6.810508 3.413938 5.071177 4.312355 2.133336 34 H 4.118822 4.772486 5.744959 0.977286 3.239571 35 H 2.847529 2.278025 6.220721 3.355049 4.117370 36 H 2.453645 7.245970 10.610119 6.049451 6.881813 37 H 4.423399 8.706356 11.363888 6.572766 7.289842 38 H 6.768925 10.780675 12.683282 7.976400 8.785417 39 H 7.115218 9.734316 9.769536 5.797302 7.455062 40 H 4.919295 7.364966 7.984287 3.632024 5.624700 41 H 6.569804 4.507250 2.584574 2.261055 3.778095 42 H 8.867507 4.502982 2.590871 5.991393 6.106917 43 H 7.360177 2.554598 4.506152 5.763594 5.427049 44 H 4.183816 2.295729 6.144321 3.359271 2.073751 45 H 3.538238 3.824595 6.766960 2.722089 2.044117 46 H 4.193697 4.642442 5.468638 2.623016 5.181001 47 H 3.433625 4.388221 6.570004 3.939718 5.961096 48 H 4.592895 3.472087 4.882122 3.366831 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445685 6.432506 0.000000 9 N 9.149201 11.237159 7.628239 0.000000 10 C 1.317533 1.358382 5.738971 9.921003 0.000000 11 C 2.200629 1.319493 5.665748 11.311836 2.087747 12 C 2.439851 3.603090 3.364730 10.017460 3.477202 13 C 3.301333 4.419116 2.967159 9.999927 4.296953 14 C 4.615468 5.900640 2.476436 10.045389 5.733921 15 C 5.743528 6.938357 3.180561 10.374760 6.788688 16 C 4.729546 6.442530 1.300664 8.885581 5.999222 17 C 6.068707 8.068001 2.302818 7.749410 7.380851 18 C 5.264092 7.382409 1.381663 6.857072 6.567253 19 C 8.224835 10.370513 6.488146 1.157403 9.081944 20 C 5.637564 7.871184 2.467400 5.383584 6.858820 21 C 6.541099 8.786015 3.729547 4.825828 7.716976 22 C 7.255215 9.500265 4.874462 3.505104 8.323472 23 C 7.174276 9.384455 5.086547 2.591374 8.151564 24 C 6.358325 8.531201 4.254268 3.505661 7.339918 25 C 5.537502 7.735875 2.876122 4.827044 6.652662 26 C 4.023127 4.375568 4.426799 11.337439 4.657962 27 C 4.395617 4.489886 5.188311 11.514789 4.783621 28 C 5.476319 5.062862 6.534246 12.830127 5.627410 29 C 6.166353 5.513975 7.205055 13.913447 6.297339 30 C 5.907613 5.417295 6.681978 13.776710 6.202110 31 C 4.903159 4.865994 5.356574 12.553424 5.430110 32 H 2.098292 2.150993 6.361409 9.624946 1.081060 33 H 3.229555 2.145928 6.159713 12.257643 3.146792 34 H 3.250088 5.039131 1.920010 8.151024 4.392807 35 H 5.092198 6.131720 3.316640 10.936961 6.147880 36 H 6.943585 8.962542 3.345271 7.701454 8.240196 37 H 6.911738 9.106970 4.065513 5.629613 8.110691 38 H 8.082783 10.305946 5.830621 3.487280 9.118117 39 H 6.613868 8.678187 4.894425 3.488336 7.476631 40 H 5.131967 7.228334 2.532320 5.640006 6.225962 41 H 4.191140 4.563603 4.939680 10.716581 4.592903 42 H 7.111712 6.237874 8.277677 14.915717 7.120321 43 H 6.701050 6.082472 7.437745 14.683327 6.967184 44 H 3.266038 3.955237 4.073797 10.944621 4.121085 45 H 2.527224 4.182725 2.756287 9.189145 3.751242 46 H 5.641289 6.969465 3.005514 9.657256 6.671790 47 H 6.641869 7.926149 3.474306 10.554158 7.748312 48 H 6.090557 6.952408 4.187080 11.338838 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.526146 0.000000 13 C 3.390966 1.551715 0.000000 14 C 4.799086 2.544434 1.563224 0.000000 15 C 5.897779 3.918829 2.562551 1.535152 0.000000 16 C 5.462633 2.976851 2.526394 1.506937 2.481674 17 C 7.239188 4.809169 4.825264 3.916773 4.665029 18 C 6.686427 4.391027 4.275003 3.672853 4.350966 19 C 10.358427 8.947750 8.922409 8.919760 9.277908 20 C 7.391694 5.362252 5.284887 4.937155 5.489355 21 C 8.368474 6.395459 6.521935 6.142966 6.775330 22 C 9.240896 7.469349 7.586066 7.340184 7.892882 23 C 9.242297 7.658061 7.620139 7.538598 7.942885 24 C 8.367693 6.821729 6.596203 6.599912 6.886135 25 C 7.400013 5.630770 5.345106 5.240327 5.575276 26 C 3.313135 2.515600 1.525463 2.537327 2.998001 27 C 3.738780 3.583947 2.536362 3.621036 3.662660 28 C 4.396380 4.719054 3.806065 4.763657 4.651916 29 C 4.696308 5.076546 4.348405 5.118541 5.091875 30 C 4.359088 4.386281 3.844259 4.417085 4.634223 31 C 3.668997 3.103773 2.557281 3.122679 3.614940 32 H 3.131453 4.464014 5.221957 6.637927 7.639039 33 H 1.080374 2.860632 3.597991 4.874936 5.922440 34 H 4.401783 2.664012 1.930566 2.481925 3.077105 35 H 4.909972 2.738150 2.163835 1.091724 2.153313 36 H 8.162088 5.770307 5.884797 4.952560 5.661550 37 H 8.608972 6.547655 6.810591 6.305277 7.047597 38 H 10.072720 8.327295 8.545072 8.269009 8.869969 39 H 8.617710 7.278277 6.938167 7.076295 7.229218 40 H 6.859872 5.149752 4.633977 4.619284 4.804807 41 H 4.034626 3.830461 2.733424 3.865115 3.816598 42 H 5.526342 6.123498 5.431213 6.168416 6.054686 43 H 4.999608 5.062624 4.689743 5.088637 5.344989 44 H 2.720314 1.089660 2.184908 2.813110 4.225162 45 H 3.297647 1.089280 2.176736 2.737706 4.183421 46 H 6.079685 4.222621 2.784056 2.169344 1.091279 47 H 6.848214 4.710757 3.511996 2.171224 1.091846 48 H 5.883989 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027143 2.500934 3.716512 1.399113 22 C 5.973060 4.402207 3.771730 2.451989 2.418992 23 C 6.320148 5.196337 4.265709 1.433971 2.792210 24 C 5.542403 4.933601 3.763195 2.452127 2.418944 25 C 4.161034 3.753894 2.487156 3.717376 1.398332 26 C 3.869691 6.254445 5.761919 10.288481 6.767378 27 C 4.877305 7.243273 6.561742 10.530411 7.377857 28 C 6.126844 8.530635 7.910407 11.866045 8.755176 29 C 6.576014 8.989330 8.553947 12.910123 9.549254 30 C 5.870144 8.219073 7.962906 12.722897 9.093104 31 C 4.531450 6.861627 6.611898 11.479272 7.764565 32 H 6.785595 7.984393 7.082556 8.880164 7.163577 33 H 5.739860 7.647335 7.230525 11.274088 8.085485 34 H 2.440657 4.189973 3.175373 7.094629 3.780767 35 H 2.120351 4.267117 4.331995 9.797963 5.703133 36 H 3.489489 1.079293 2.205142 6.597051 2.932775 37 H 4.820228 2.742041 2.723898 4.581614 2.158307 38 H 6.858799 5.066156 4.644142 2.672955 3.401453 39 H 6.184491 5.870669 4.631903 2.673274 3.401499 40 H 3.784556 4.022151 2.686844 4.590156 2.148075 41 H 4.899755 7.145563 6.290581 9.775114 6.920356 42 H 7.639172 10.054600 9.629474 13.928085 10.619053 43 H 6.510918 8.775418 8.659516 13.611471 9.864680 44 H 3.387597 5.160674 5.010459 9.858889 6.122956 45 H 2.569564 3.956094 3.547210 8.105921 4.479201 46 H 2.769334 4.791489 4.198196 8.597355 5.102171 47 H 2.685136 4.464766 4.392186 9.447925 5.588120 48 H 3.436934 5.698764 5.407203 10.257749 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031846 9.070858 9.025884 7.925283 6.718632 27 C 8.702391 9.609318 9.366049 8.152008 7.069660 28 C 10.082494 10.990733 10.724963 9.489970 8.430676 29 C 10.839084 11.846277 11.706745 10.527131 9.387309 30 C 10.316611 11.422709 11.445226 10.360553 9.133049 31 C 8.963091 10.091964 10.173958 9.140541 7.882394 32 H 7.931720 8.370247 8.093394 7.335461 6.839721 33 H 9.088230 10.046365 10.106949 9.216679 8.168188 34 H 5.105150 5.995838 5.839336 4.726842 3.539172 35 H 6.797048 8.065456 8.393854 7.543037 6.170831 36 H 2.929242 4.246301 5.260324 5.271266 4.275216 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867324 3.388191 2.140584 1.082823 41 H 8.263802 9.056483 8.681604 7.414656 6.433206 42 H 11.915798 12.912253 12.744337 11.544295 10.425925 43 H 11.040885 12.199066 12.305155 11.267157 10.007163 44 H 7.076844 8.229062 8.540025 7.772029 6.543532 45 H 5.409925 6.503120 6.798017 6.086315 4.904983 46 H 6.455293 7.444988 7.325305 6.172261 4.940604 47 H 6.782579 7.941450 8.097222 7.135635 5.821587 48 H 7.837338 8.942411 8.944930 7.837994 6.554855 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626441 5.613635 6.430617 7.190500 7.201453 33 H 3.165385 3.688420 4.093073 4.082711 3.605960 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046224 4.094191 36 H 7.308989 8.318927 9.601062 10.029743 9.215664 37 H 8.331538 9.142560 10.508429 11.151100 10.504470 38 H 10.046146 10.630356 12.013520 12.839032 12.368981 39 H 8.149259 8.192033 9.477462 10.607196 10.581997 40 H 5.905044 6.139432 7.478392 8.484713 8.322892 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401544 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987933 4.920300 4.975414 4.040125 45 H 3.460999 4.488558 5.708033 6.129170 5.423417 46 H 3.319641 3.649071 4.727865 5.433604 5.217414 47 H 4.007883 4.724289 5.633904 5.957101 5.405099 48 H 2.671972 3.194759 3.927393 4.236593 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466997 0.000000 33 H 3.108912 4.161381 0.000000 34 H 4.434602 5.023407 4.980948 0.000000 35 H 2.827890 7.126657 4.780283 3.483904 0.000000 36 H 7.860888 8.795273 8.574514 5.230616 5.211474 37 H 9.129043 8.392802 9.261686 5.632928 6.806448 38 H 11.022811 9.122910 10.880912 7.018039 8.931552 39 H 9.437790 7.382038 9.493328 5.012877 8.081819 40 H 7.130804 6.479198 7.590557 2.756889 5.632938 41 H 3.363414 5.279391 4.251538 3.182732 4.521267 42 H 3.383811 7.968888 4.847061 6.933350 6.052403 43 H 2.132495 7.987249 4.103333 6.554122 4.562691 44 H 2.799976 5.158770 2.678059 3.644732 2.561352 45 H 4.098930 4.602293 3.784094 2.559290 3.028760 46 H 4.242241 7.414981 6.258849 2.653841 3.060114 47 H 4.428866 8.596082 6.840302 3.882041 2.514176 48 H 3.069536 7.888006 5.750263 3.754826 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708605 2.455983 0.000000 39 H 6.282677 4.951696 4.298186 0.000000 40 H 4.744353 4.292294 4.950949 2.470224 0.000000 41 H 8.221512 8.815243 10.099882 7.352051 5.457017 42 H 11.091012 12.233357 13.910197 11.583352 9.503072 43 H 9.723147 11.144929 13.113466 11.541434 9.239385 44 H 6.056330 7.087386 9.032898 8.286913 6.107863 45 H 4.864557 5.513117 7.318947 6.656202 4.598798 46 H 5.799048 6.885494 8.468966 6.399518 4.061826 47 H 5.351737 6.963018 8.869579 7.555314 5.164334 48 H 6.691930 8.110872 9.929641 8.105639 5.719855 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478700 5.974519 4.513827 0.000000 45 H 4.571391 7.186929 6.069471 1.770137 0.000000 46 H 3.490848 6.387328 6.050781 4.763308 4.411523 47 H 4.893552 6.870218 5.983301 4.909188 4.829087 48 H 3.557938 5.131660 4.545013 4.417851 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724516 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525908969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000008 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000244 0.000000764 0.000000353 2 9 0.000000453 0.000001123 0.000000610 3 9 -0.000000100 0.000000318 -0.000000243 4 8 0.000000018 -0.000000210 -0.000000122 5 7 0.000000688 0.000000074 0.000000316 6 7 0.000000816 -0.000000479 0.000000453 7 7 0.000001106 -0.000000130 0.000000707 8 7 -0.000000503 0.000000309 -0.000000254 9 7 -0.000000535 -0.000002057 -0.000001186 10 6 0.000000979 -0.000001166 -0.000000031 11 6 0.000000663 -0.000000452 0.000000534 12 6 0.000000515 -0.000000079 0.000000265 13 6 -0.000000237 0.000000518 0.000000080 14 6 -0.000000155 0.000000746 0.000000151 15 6 -0.000000677 0.000000871 -0.000000016 16 6 0.000000495 0.000000172 0.000000072 17 6 -0.000000052 0.000000219 -0.000000117 18 6 -0.000000164 -0.000000146 0.000000163 19 6 -0.000000243 -0.000001884 -0.000000787 20 6 -0.000000245 -0.000000465 -0.000000444 21 6 -0.000000114 -0.000000718 -0.000000398 22 6 -0.000000216 -0.000001079 -0.000000518 23 6 -0.000000428 -0.000001298 -0.000000754 24 6 -0.000000484 -0.000001137 -0.000000858 25 6 -0.000000445 -0.000000688 -0.000000550 26 6 -0.000000022 0.000000593 0.000000264 27 6 -0.000000058 0.000000372 -0.000000007 28 6 -0.000000560 0.000000675 0.000000458 29 6 0.000000039 0.000000965 0.000000217 30 6 0.000000203 0.000001125 0.000000522 31 6 0.000000125 0.000000912 0.000000585 32 1 0.000001007 -0.000001111 0.000000181 33 1 0.000000919 0.000000272 0.000000690 34 1 -0.000000164 -0.000000180 -0.000000150 35 1 -0.000000014 0.000000971 0.000000394 36 1 -0.000000056 0.000000269 0.000000072 37 1 0.000000067 -0.000000546 -0.000000129 38 1 -0.000000071 -0.000001236 -0.000000507 39 1 -0.000000625 -0.000001343 -0.000000945 40 1 -0.000000503 -0.000000624 -0.000000557 41 1 -0.000000303 0.000000089 -0.000000199 42 1 -0.000000081 0.000001106 0.000000414 43 1 0.000000262 0.000001429 0.000000740 44 1 0.000000633 0.000000462 0.000000502 45 1 0.000000459 0.000000124 0.000000373 46 1 -0.000000743 0.000000537 -0.000000260 47 1 -0.000000757 0.000001027 -0.000000078 48 1 -0.000000647 0.000000988 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002057 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 0.000000329 RMS 0.000000075 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 96 DE= -2.32D-11 DEPred=-5.09D-11 R= 4.56D-01 Trust test= 4.56D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00257 0.00304 0.00420 0.00687 Eigenvalues --- 0.00862 0.01025 0.01447 0.01574 0.01649 Eigenvalues --- 0.01822 0.01910 0.02045 0.02121 0.02126 Eigenvalues --- 0.02176 0.02190 0.02214 0.02225 0.02233 Eigenvalues --- 0.02237 0.02242 0.02262 0.02266 0.02272 Eigenvalues --- 0.02295 0.02297 0.02307 0.02358 0.02508 Eigenvalues --- 0.02529 0.02538 0.02923 0.03247 0.04396 Eigenvalues --- 0.04734 0.04962 0.05210 0.05483 0.05534 Eigenvalues --- 0.05619 0.06021 0.06744 0.06973 0.07306 Eigenvalues --- 0.07406 0.08449 0.08553 0.09552 0.12768 Eigenvalues --- 0.15356 0.15741 0.15853 0.15970 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16013 Eigenvalues --- 0.16023 0.16089 0.16273 0.17325 0.17687 Eigenvalues --- 0.18825 0.19469 0.21378 0.22026 0.22244 Eigenvalues --- 0.22756 0.23128 0.23321 0.23428 0.23727 Eigenvalues --- 0.24147 0.24579 0.24842 0.24987 0.25001 Eigenvalues --- 0.25248 0.25724 0.25840 0.26176 0.27352 Eigenvalues --- 0.28267 0.29574 0.29899 0.30259 0.31585 Eigenvalues --- 0.32318 0.33104 0.34109 0.34569 0.34668 Eigenvalues --- 0.34719 0.34902 0.34972 0.35187 0.35514 Eigenvalues --- 0.35542 0.35573 0.35598 0.35634 0.35678 Eigenvalues --- 0.35817 0.35982 0.36039 0.36313 0.36398 Eigenvalues --- 0.38775 0.40636 0.40930 0.42598 0.42766 Eigenvalues --- 0.43366 0.43694 0.46094 0.46271 0.46973 Eigenvalues --- 0.47087 0.47283 0.47550 0.47882 0.48011 Eigenvalues --- 0.48519 0.48686 0.50295 0.51418 0.52336 Eigenvalues --- 0.52895 0.53269 0.54015 0.56550 0.60049 Eigenvalues --- 0.65173 0.67182 1.30682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.00107579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59134 0.40866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 -0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09402 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000016 0.000004 NO Predicted change in Energy=-2.542363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926442 6.673656 2 9 0 -1.989266 10.819216 2.821684 3 9 0 2.367750 9.376067 -0.054740 4 8 0 1.084466 8.418411 4.470014 5 7 0 1.125831 11.197518 5.089253 6 7 0 2.143249 10.918518 5.935580 7 7 0 2.702143 12.623054 4.566786 8 7 0 -0.492354 7.381519 6.489984 9 7 0 3.769325 4.254679 11.990076 10 6 0 3.060283 11.796618 5.583616 11 6 0 1.480240 12.213047 4.284101 12 6 0 -0.101832 10.427960 5.115918 13 6 0 -0.055083 9.191361 4.179725 14 6 0 -1.351197 8.339271 4.373893 15 6 0 -1.368963 7.117939 3.443988 16 6 0 -1.478359 7.879582 5.803360 17 6 0 -2.193853 7.228679 8.034170 18 6 0 -0.874540 7.012734 7.765493 19 6 0 2.985402 4.722485 11.278596 20 6 0 0.121015 6.429810 8.682263 21 6 0 -0.114464 6.371349 10.060178 22 6 0 0.818222 5.810033 10.914147 23 6 0 2.013892 5.301833 10.397234 24 6 0 2.264411 5.361854 9.023754 25 6 0 1.322474 5.922347 8.177969 26 6 0 0.069844 9.649359 2.730012 27 6 0 1.179017 9.294914 1.966266 28 6 0 1.283485 9.734329 0.658426 29 6 0 0.320695 10.524808 0.057913 30 6 0 -0.791110 10.885656 0.808382 31 6 0 -0.892901 10.445726 2.114703 32 1 0 4.018822 11.848006 6.080862 33 1 0 0.825209 12.618325 3.526544 34 1 0 0.912719 7.973422 5.322996 35 1 0 -2.207698 8.974788 4.140690 36 1 0 -2.744117 7.002891 8.934782 37 1 0 -1.027549 6.782126 10.475296 38 1 0 0.628887 5.770820 11.980397 39 1 0 3.191680 4.967657 8.624592 40 1 0 1.511232 5.963519 7.112520 41 1 0 1.954029 8.677473 2.398996 42 1 0 0.441068 10.847317 -0.969033 43 1 0 -1.579577 11.502609 0.394525 44 1 0 -0.929758 11.081057 4.841397 45 1 0 -0.240013 10.104696 6.146907 46 1 0 -0.486839 6.499191 3.616897 47 1 0 -2.259949 6.514108 3.627458 48 1 0 -1.377258 7.427887 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917679 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647822 4.234228 4.799721 0.000000 5 N 5.481994 3.871539 5.596491 2.847561 0.000000 6 N 5.977053 5.175316 6.189789 3.085359 1.352498 7 N 7.665629 5.320577 5.658024 4.506137 2.188581 8 N 2.551363 5.245468 7.415647 2.764377 4.375204 9 N 9.342028 12.661514 13.163229 9.005357 10.139646 10 C 7.254526 5.837939 6.174927 4.068937 2.084567 11 C 6.630345 4.014836 5.259436 3.819747 1.343568 12 C 4.117873 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994430 5.875228 2.438843 3.849283 15 C 3.697790 3.804141 5.594932 2.960282 5.057060 16 C 1.734572 4.218160 7.165847 2.938744 4.277903 17 C 1.718390 6.332758 9.531524 4.986586 5.953529 18 C 2.540040 6.338231 8.789416 4.083358 5.355013 19 C 8.187416 11.551485 12.267103 7.976854 9.148334 20 C 3.984813 7.620142 9.490178 4.756660 6.053959 21 C 4.699689 8.700242 10.839801 6.072712 7.038489 22 C 6.072295 9.922795 11.637616 6.957109 7.940340 23 C 6.758200 10.190964 11.223562 6.760830 7.982631 24 C 6.291555 9.292053 9.926915 5.609934 7.129631 25 C 4.977350 7.977264 8.988786 4.476149 6.116065 26 C 5.273570 2.370001 3.620760 2.360572 3.012960 27 C 6.427565 3.618461 2.346089 2.654421 3.657291 28 C 7.590276 4.070328 1.346323 4.037258 4.668834 29 C 7.835904 3.614004 2.350049 4.948423 5.139569 30 C 6.923957 2.343795 3.605861 4.797149 4.700828 31 C 5.610594 1.356957 4.059864 3.683406 3.672659 32 H 8.042794 6.912147 6.817780 4.792431 3.126631 33 H 6.810506 3.413926 5.071219 4.312381 2.133336 34 H 4.118825 4.772486 5.744960 0.977286 3.239574 35 H 2.847528 2.278026 6.220722 3.355049 4.117368 36 H 2.453644 7.245972 10.610120 6.049454 6.881823 37 H 4.423398 8.706364 11.363901 6.572781 7.289869 38 H 6.768924 10.780679 12.683294 7.976411 8.785434 39 H 7.115219 9.734305 9.769531 5.797290 7.455033 40 H 4.919298 7.364955 7.984279 3.632005 5.624668 41 H 6.569806 4.507250 2.584573 2.261055 3.778098 42 H 8.867508 4.502982 2.590871 5.991392 6.106912 43 H 7.360179 2.554598 4.506152 5.763594 5.427042 44 H 4.183820 2.295727 6.144323 3.359272 2.073750 45 H 3.538249 3.824596 6.766960 2.722090 2.044118 46 H 4.193690 4.642442 5.468639 2.623016 5.181005 47 H 3.433614 4.388222 6.570007 3.939718 5.961097 48 H 4.592888 3.472088 4.882124 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445686 6.432510 0.000000 9 N 9.149196 11.237162 7.628240 0.000000 10 C 1.317532 1.358382 5.738975 9.921004 0.000000 11 C 2.200630 1.319493 5.665749 11.311834 2.087747 12 C 2.439852 3.603090 3.364724 10.017450 3.477202 13 C 3.301327 4.419121 2.967158 9.999925 4.296950 14 C 4.615467 5.900642 2.476437 10.045391 5.733920 15 C 5.743524 6.938363 3.180567 10.374771 6.788687 16 C 4.729551 6.442534 1.300663 8.885581 5.999228 17 C 6.068726 8.068011 2.302818 7.749411 7.380869 18 C 5.264103 7.382417 1.381663 6.857072 6.567265 19 C 8.224831 10.370516 6.488147 1.157403 9.081947 20 C 5.637570 7.871191 2.467400 5.383584 6.858830 21 C 6.541125 8.786037 3.729549 4.825828 7.717005 22 C 7.255235 9.500284 4.874464 3.505105 8.323497 23 C 7.174275 9.384459 5.086547 2.591375 8.151569 24 C 6.358303 8.531190 4.254268 3.505662 7.339902 25 C 5.537481 7.735864 2.876121 4.827044 6.652647 26 C 4.023113 4.375569 4.426799 11.337439 4.657951 27 C 4.395599 4.489892 5.188312 11.514792 4.783608 28 C 5.476299 5.062865 6.534247 12.830131 5.627392 29 C 6.166335 5.513970 7.205057 13.913449 6.297320 30 C 5.907598 5.417285 6.681978 13.776709 6.202092 31 C 4.903146 4.865986 5.356574 12.553422 5.430095 32 H 2.098292 2.150992 6.361414 9.624950 1.081060 33 H 3.229555 2.145928 6.159714 12.257641 3.146792 34 H 3.250084 5.039143 1.920011 8.151025 4.392810 35 H 5.092196 6.131716 3.316639 10.936960 6.147877 36 H 6.943608 8.962554 3.345271 7.701455 8.240218 37 H 6.911781 9.107005 4.065516 5.629613 8.110736 38 H 8.082814 10.305975 5.830623 3.487281 9.118154 39 H 6.613829 8.678164 4.894424 3.488336 7.476597 40 H 5.131924 7.228308 2.532318 5.640006 6.225926 41 H 4.191123 4.563617 4.939682 10.716586 4.592893 42 H 7.111693 6.237868 8.277679 14.915719 7.120300 43 H 6.701036 6.082457 7.437745 14.683325 6.967166 44 H 3.266041 3.955233 4.073787 10.944607 4.121085 45 H 2.527232 4.182725 2.756278 9.189130 3.751246 46 H 5.641285 6.969476 3.005521 9.657271 6.671791 47 H 6.641867 7.926154 3.474313 10.554172 7.748312 48 H 6.090550 6.952413 4.187085 11.338850 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535152 0.000000 16 C 5.462635 2.976850 2.526395 1.506938 2.481673 17 C 7.239192 4.809173 4.825267 3.916773 4.665026 18 C 6.686430 4.391024 4.275004 3.672854 4.350969 19 C 10.358426 8.947740 8.922408 8.919762 9.277918 20 C 7.391695 5.362246 5.284887 4.937156 5.489361 21 C 8.368487 6.395464 6.521941 6.142969 6.775333 22 C 9.240907 7.469351 7.586071 7.340187 7.892887 23 C 9.242297 7.658052 7.620137 7.538600 7.942894 24 C 8.367681 6.821710 6.596196 6.599913 6.886148 25 C 7.400000 5.630750 5.345097 5.240327 5.575289 26 C 3.313142 2.515600 1.525463 2.537328 2.998002 27 C 3.738796 3.583947 2.536361 3.621037 3.662661 28 C 4.396394 4.719054 3.806065 4.763658 4.651918 29 C 4.696314 5.076546 4.348405 5.118542 5.091876 30 C 4.359086 4.386281 3.844259 4.417086 4.634224 31 C 3.668994 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464015 5.221952 6.637926 7.639035 33 H 1.080374 2.860631 3.598005 4.874940 5.922453 34 H 4.401795 2.664010 1.930566 2.481926 3.077109 35 H 4.909968 2.738148 2.163835 1.091724 2.153313 36 H 8.162093 5.770311 5.884800 4.952560 5.661546 37 H 8.608996 6.547671 6.810603 6.305281 7.047597 38 H 10.072738 8.327302 8.545080 8.269013 8.869972 39 H 8.617689 7.278249 6.938154 7.076295 7.229234 40 H 6.859848 5.149721 4.633961 4.619283 4.804824 41 H 4.034648 3.830461 2.733424 3.865115 3.816599 42 H 5.526348 6.123499 5.431213 6.168417 6.054687 43 H 4.999601 5.062623 4.689743 5.088638 5.344990 44 H 2.720307 1.089660 2.184906 2.813105 4.225158 45 H 3.297645 1.089280 2.176737 2.737706 4.183422 46 H 6.079697 4.222620 2.784056 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883997 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027142 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933603 3.763195 2.452127 2.418944 25 C 4.161033 3.753896 2.487156 3.717376 1.398332 26 C 3.869691 6.254447 5.761920 10.288481 6.767379 27 C 4.877305 7.243275 6.561744 10.530414 7.377860 28 C 6.126844 8.530637 7.910409 11.866049 8.755179 29 C 6.576015 8.989331 8.553949 12.910125 9.549256 30 C 5.870145 8.219074 7.962907 12.722897 9.093105 31 C 4.531451 6.861629 6.611899 11.479271 7.764564 32 H 6.785602 7.984417 7.082572 8.880171 7.163591 33 H 5.739861 7.647333 7.230524 11.274086 8.085484 34 H 2.440658 4.189976 3.175376 7.094630 3.780769 35 H 2.120351 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742038 2.723898 4.581613 2.158308 38 H 6.858800 5.066155 4.644142 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784555 4.022155 2.686845 4.590156 2.148075 41 H 4.899756 7.145566 6.290584 9.775119 6.920360 42 H 7.639173 10.054601 9.629476 13.928087 10.619055 43 H 6.510919 8.775419 8.659517 13.611469 9.864680 44 H 3.387592 5.160673 5.010453 9.858876 6.122947 45 H 2.569564 3.956100 3.547207 8.105907 4.479193 46 H 2.769334 4.791487 4.198200 8.597369 5.102179 47 H 2.685135 4.464761 4.392189 9.447938 5.588126 48 H 3.436934 5.698761 5.407206 10.257760 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031853 9.070863 9.025885 7.925277 6.718626 27 C 8.702399 9.609326 9.366052 8.152005 7.069656 28 C 10.082502 10.990741 10.724966 9.489967 8.430673 29 C 10.839091 11.846284 11.706747 10.527129 9.387305 30 C 10.316616 11.422714 11.445226 10.360548 9.133044 31 C 8.963096 10.091967 10.173957 9.140535 7.882387 32 H 7.931757 8.370280 8.093403 7.335444 6.839706 33 H 9.088237 10.046370 10.106947 9.216669 8.168178 34 H 5.105159 5.995845 5.839338 4.726836 3.539164 35 H 6.797049 8.065457 8.393853 7.543035 6.170829 36 H 2.929239 4.246299 5.260325 5.271269 4.275219 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263812 9.056493 8.681609 7.414654 6.433203 42 H 11.915805 12.912260 12.744340 11.544293 10.425922 43 H 11.040889 12.199070 12.305154 11.267152 10.007158 44 H 7.076845 8.229059 8.540013 7.772008 6.543512 45 H 5.409929 6.503120 6.798004 6.086292 4.904959 46 H 6.455298 7.444996 7.325318 6.172278 4.940621 47 H 6.782579 7.941454 8.097234 7.135653 5.821605 48 H 7.837341 8.942416 8.944939 7.838007 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626426 5.613615 6.430592 7.190474 7.201431 33 H 3.165407 3.688456 4.093110 4.082738 3.605972 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308990 8.318928 9.601063 10.029744 9.215665 37 H 8.331550 9.142573 10.508441 11.151112 10.504480 38 H 10.046154 10.630367 12.013531 12.839042 12.368988 39 H 8.149249 8.192025 9.477456 10.607189 10.581988 40 H 5.905031 6.139421 7.478383 8.484705 8.322883 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987934 4.920302 4.975416 4.040126 45 H 3.460999 4.488558 5.708033 6.129170 5.423417 46 H 3.319642 3.649072 4.727867 5.433606 5.217415 47 H 4.007885 4.724291 5.633906 5.957103 5.405100 48 H 2.671974 3.194761 3.927396 4.236595 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466980 0.000000 33 H 3.108920 4.161381 0.000000 34 H 4.434602 5.023408 4.980965 0.000000 35 H 2.827892 7.126654 4.780278 3.483904 0.000000 36 H 7.860890 8.795302 8.574510 5.230620 5.211473 37 H 9.129053 8.392857 9.261700 5.632941 6.806450 38 H 11.022817 9.122957 10.880922 7.018049 8.931553 39 H 9.437780 7.382000 9.493313 5.012866 8.081817 40 H 7.130793 6.479160 7.590540 2.756869 5.632936 41 H 3.363414 5.279374 4.251578 3.182732 4.521268 42 H 3.383811 7.968860 4.847087 6.933351 6.052404 43 H 2.132495 7.987227 4.103335 6.554122 4.562692 44 H 2.799976 5.158771 2.678047 3.644729 2.561346 45 H 4.098931 4.602300 3.784088 2.559287 3.028760 46 H 4.242241 7.414979 6.258868 2.653845 3.060114 47 H 4.428867 8.596081 6.840310 3.882045 2.514176 48 H 3.069537 7.887999 5.750279 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744358 4.292295 4.950949 2.470224 0.000000 41 H 8.221514 8.815258 10.099894 7.352044 5.457007 42 H 11.091013 12.233368 13.910206 11.583346 9.503065 43 H 9.723148 11.144938 13.113471 11.541425 9.239376 44 H 6.056331 7.087397 9.032901 8.286885 6.107834 45 H 4.864564 5.513134 7.318953 6.656170 4.598763 46 H 5.799044 6.885496 8.468972 6.399539 4.061848 47 H 5.351730 6.963011 8.869579 7.555337 5.164360 48 H 6.691926 8.110872 9.929645 8.105655 5.719871 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478701 5.974521 4.513828 0.000000 45 H 4.571391 7.186930 6.069472 1.770137 0.000000 46 H 3.490850 6.387329 6.050781 4.763305 4.411523 47 H 4.893554 6.870220 5.983302 4.909183 4.829087 48 H 3.557940 5.131662 4.545014 4.417848 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524443521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000001 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2788 367. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000715 0.000000270 2 9 0.000000357 0.000001121 0.000000659 3 9 -0.000000322 0.000000391 -0.000000096 4 8 -0.000000142 -0.000000056 -0.000000110 5 7 0.000000838 -0.000000173 0.000000467 6 7 0.000000558 -0.000000525 0.000000085 7 7 0.000001229 -0.000000374 0.000000396 8 7 -0.000000268 0.000000127 -0.000000219 9 7 -0.000000449 -0.000002120 -0.000001101 10 6 0.000000952 -0.000000868 0.000000369 11 6 0.000000583 -0.000000298 0.000000593 12 6 0.000000577 0.000000290 0.000000379 13 6 0.000000018 0.000000312 0.000000165 14 6 -0.000000168 0.000000678 0.000000154 15 6 -0.000000641 0.000000813 -0.000000068 16 6 -0.000000029 0.000000389 0.000000073 17 6 -0.000000060 0.000000241 0.000000015 18 6 -0.000000229 -0.000000096 0.000000012 19 6 -0.000000484 -0.000001726 -0.000001012 20 6 -0.000000223 -0.000000498 -0.000000402 21 6 -0.000000093 -0.000000702 -0.000000280 22 6 -0.000000154 -0.000001096 -0.000000531 23 6 -0.000000343 -0.000001342 -0.000000745 24 6 -0.000000495 -0.000001166 -0.000000747 25 6 -0.000000392 -0.000000758 -0.000000555 26 6 0.000000013 0.000000581 0.000000205 27 6 -0.000000202 0.000000390 0.000000097 28 6 -0.000000208 0.000000589 0.000000120 29 6 -0.000000036 0.000000965 0.000000338 30 6 0.000000124 0.000001134 0.000000581 31 6 0.000000227 0.000000890 0.000000442 32 1 0.000001021 -0.000001118 0.000000193 33 1 0.000000950 0.000000221 0.000000658 34 1 -0.000000156 -0.000000132 -0.000000167 35 1 -0.000000003 0.000000937 0.000000374 36 1 -0.000000056 0.000000250 0.000000075 37 1 0.000000063 -0.000000500 -0.000000154 38 1 -0.000000061 -0.000001215 -0.000000526 39 1 -0.000000656 -0.000001354 -0.000000945 40 1 -0.000000527 -0.000000632 -0.000000581 41 1 -0.000000289 0.000000089 -0.000000159 42 1 -0.000000052 0.000001104 0.000000389 43 1 0.000000276 0.000001420 0.000000732 44 1 0.000000656 0.000000427 0.000000594 45 1 0.000000487 0.000000059 0.000000308 46 1 -0.000000760 0.000000557 -0.000000264 47 1 -0.000000748 0.000001048 -0.000000074 48 1 -0.000000641 0.000001009 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 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 0.000000205 RMS 0.000000027 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= 3.82D-11 DEPred=-2.54D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00294 0.00317 0.00420 0.00672 Eigenvalues --- 0.00863 0.01024 0.01442 0.01582 0.01646 Eigenvalues --- 0.01822 0.01911 0.02052 0.02121 0.02125 Eigenvalues --- 0.02176 0.02190 0.02214 0.02224 0.02233 Eigenvalues --- 0.02238 0.02240 0.02262 0.02265 0.02272 Eigenvalues --- 0.02293 0.02297 0.02308 0.02356 0.02509 Eigenvalues --- 0.02532 0.02537 0.02924 0.03246 0.04396 Eigenvalues --- 0.04729 0.04948 0.05199 0.05482 0.05532 Eigenvalues --- 0.05622 0.06020 0.06742 0.06940 0.07227 Eigenvalues --- 0.07388 0.08433 0.08558 0.09546 0.12778 Eigenvalues --- 0.15304 0.15735 0.15849 0.15971 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16013 Eigenvalues --- 0.16023 0.16087 0.16277 0.17302 0.17630 Eigenvalues --- 0.18835 0.19457 0.21345 0.22025 0.22227 Eigenvalues --- 0.22805 0.23157 0.23295 0.23424 0.23725 Eigenvalues --- 0.24142 0.24590 0.24845 0.24987 0.25002 Eigenvalues --- 0.25243 0.25725 0.25836 0.26191 0.27244 Eigenvalues --- 0.28228 0.29571 0.29868 0.30247 0.31545 Eigenvalues --- 0.32288 0.33108 0.34107 0.34567 0.34661 Eigenvalues --- 0.34715 0.34886 0.34970 0.35179 0.35514 Eigenvalues --- 0.35541 0.35573 0.35597 0.35635 0.35675 Eigenvalues --- 0.35816 0.35981 0.36037 0.36312 0.36411 Eigenvalues --- 0.38705 0.40613 0.40961 0.42620 0.42763 Eigenvalues --- 0.43351 0.43671 0.46094 0.46253 0.46976 Eigenvalues --- 0.47102 0.47283 0.47559 0.47875 0.48009 Eigenvalues --- 0.48511 0.48688 0.50310 0.51455 0.52307 Eigenvalues --- 0.52906 0.53287 0.54020 0.56537 0.60065 Eigenvalues --- 0.65137 0.67206 1.30631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.28806380D-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= 2.32915190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.245833D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926441 6.673655 2 9 0 -1.989267 10.819216 2.821684 3 9 0 2.367751 9.376069 -0.054739 4 8 0 1.084465 8.418410 4.470013 5 7 0 1.125831 11.197517 5.089254 6 7 0 2.143248 10.918515 5.935582 7 7 0 2.702144 12.623052 4.566788 8 7 0 -0.492354 7.381518 6.489983 9 7 0 3.769326 4.254682 11.990076 10 6 0 3.060283 11.796615 5.583618 11 6 0 1.480241 12.213046 4.284103 12 6 0 -0.101832 10.427960 5.115918 13 6 0 -0.055083 9.191361 4.179725 14 6 0 -1.351197 8.339270 4.373892 15 6 0 -1.368964 7.117938 3.443987 16 6 0 -1.478359 7.879581 5.803359 17 6 0 -2.193853 7.228679 8.034169 18 6 0 -0.874540 7.012733 7.765493 19 6 0 2.985403 4.722488 11.278596 20 6 0 0.121015 6.429810 8.682263 21 6 0 -0.114463 6.371352 10.060178 22 6 0 0.818223 5.810036 10.914147 23 6 0 2.013893 5.301835 10.397234 24 6 0 2.264410 5.361853 9.023754 25 6 0 1.322473 5.922346 8.177968 26 6 0 0.069843 9.649359 2.730012 27 6 0 1.179017 9.294915 1.966266 28 6 0 1.283485 9.734331 0.658426 29 6 0 0.320695 10.524809 0.057913 30 6 0 -0.791110 10.885657 0.808382 31 6 0 -0.892902 10.445726 2.114703 32 1 0 4.018821 11.848002 6.080865 33 1 0 0.825210 12.618324 3.526546 34 1 0 0.912720 7.973422 5.322995 35 1 0 -2.207699 8.974787 4.140689 36 1 0 -2.744117 7.002890 8.934781 37 1 0 -1.027547 6.782129 10.475296 38 1 0 0.628889 5.770826 11.980397 39 1 0 3.191678 4.967655 8.624592 40 1 0 1.511231 5.963515 7.112519 41 1 0 1.954029 8.677474 2.398996 42 1 0 0.441068 10.847319 -0.969033 43 1 0 -1.579577 11.502610 0.394526 44 1 0 -0.929758 11.081057 4.841397 45 1 0 -0.240014 10.104695 6.146906 46 1 0 -0.486839 6.499191 3.616896 47 1 0 -2.259949 6.514108 3.627457 48 1 0 -1.377259 7.427887 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647822 4.234228 4.799721 0.000000 5 N 5.481993 3.871540 5.596491 2.847561 0.000000 6 N 5.977052 5.175316 6.189789 3.085359 1.352498 7 N 7.665629 5.320578 5.658023 4.506136 2.188581 8 N 2.551363 5.245468 7.415647 2.764377 4.375203 9 N 9.342028 12.661513 13.163229 9.005357 10.139643 10 C 7.254524 5.837940 6.174926 4.068936 2.084567 11 C 6.630345 4.014837 5.259435 3.819746 1.343568 12 C 4.117873 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499292 14 C 2.847112 2.994430 5.875228 2.438843 3.849283 15 C 3.697790 3.804141 5.594933 2.960282 5.057060 16 C 1.734572 4.218160 7.165847 2.938744 4.277902 17 C 1.718390 6.332757 9.531524 4.986586 5.953528 18 C 2.540040 6.338231 8.789416 4.083358 5.355011 19 C 8.187416 11.551484 12.267103 7.976854 9.148331 20 C 3.984813 7.620142 9.490178 4.756660 6.053957 21 C 4.699689 8.700241 10.839800 6.072711 7.038485 22 C 6.072295 9.922794 11.637615 6.957108 7.940336 23 C 6.758200 10.190963 11.223562 6.760830 7.982629 24 C 6.291555 9.292054 9.926916 5.609935 7.129630 25 C 4.977350 7.977264 8.988787 4.476150 6.116065 26 C 5.273570 2.370001 3.620760 2.360572 3.012960 27 C 6.427565 3.618460 2.346089 2.654421 3.657291 28 C 7.590276 4.070328 1.346323 4.037258 4.668834 29 C 7.835904 3.614004 2.350049 4.948423 5.139569 30 C 6.923957 2.343795 3.605861 4.797149 4.700828 31 C 5.610594 1.356957 4.059864 3.683406 3.672659 32 H 8.042793 6.912148 6.817780 4.792430 3.126631 33 H 6.810506 3.413927 5.071218 4.312380 2.133336 34 H 4.118825 4.772486 5.744960 0.977286 3.239574 35 H 2.847528 2.278026 6.220722 3.355049 4.117368 36 H 2.453645 7.245971 10.610120 6.049454 6.881821 37 H 4.423399 8.706362 11.363900 6.572779 7.289864 38 H 6.768924 10.780678 12.683293 7.976410 8.785429 39 H 7.115219 9.734305 9.769532 5.797291 7.455033 40 H 4.919298 7.364956 7.984281 3.632007 5.624669 41 H 6.569806 4.507250 2.584573 2.261055 3.778097 42 H 8.867508 4.502982 2.590871 5.991392 6.106913 43 H 7.360179 2.554598 4.506152 5.763594 5.427042 44 H 4.183820 2.295726 6.144322 3.359272 2.073750 45 H 3.538248 3.824595 6.766960 2.722090 2.044118 46 H 4.193691 4.642442 5.468640 2.623016 5.181005 47 H 3.433614 4.388222 6.570007 3.939718 5.961097 48 H 4.592888 3.472088 4.882125 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445684 6.432509 0.000000 9 N 9.149192 11.237157 7.628240 0.000000 10 C 1.317532 1.358383 5.738973 9.920998 0.000000 11 C 2.200629 1.319494 5.665748 11.311830 2.087747 12 C 2.439852 3.603090 3.364724 10.017448 3.477202 13 C 3.301326 4.419120 2.967158 9.999924 4.296950 14 C 4.615466 5.900641 2.476437 10.045391 5.733919 15 C 5.743523 6.938362 3.180567 10.374772 6.788686 16 C 4.729550 6.442533 1.300663 8.885581 5.999227 17 C 6.068724 8.068010 2.302818 7.749411 7.380867 18 C 5.264100 7.382415 1.381664 6.857072 6.567263 19 C 8.224827 10.370512 6.488147 1.157403 9.081942 20 C 5.637567 7.871188 2.467400 5.383584 6.858826 21 C 6.541120 8.786032 3.729549 4.825828 7.717000 22 C 7.255230 9.500279 4.874463 3.505105 8.323491 23 C 7.174271 9.384455 5.086547 2.591374 8.151564 24 C 6.358301 8.531188 4.254268 3.505662 7.339899 25 C 5.537480 7.735863 2.876122 4.827044 6.652645 26 C 4.023114 4.375569 4.426799 11.337438 4.657951 27 C 4.395599 4.489892 5.188312 11.514791 4.783608 28 C 5.476300 5.062864 6.534247 12.830130 5.627392 29 C 6.166335 5.513971 7.205057 13.913449 6.297320 30 C 5.907598 5.417286 6.681978 13.776708 6.202093 31 C 4.903147 4.865986 5.356574 12.553421 5.430096 32 H 2.098292 2.150992 6.361412 9.624944 1.081060 33 H 3.229555 2.145928 6.159713 12.257637 3.146792 34 H 3.250083 5.039141 1.920011 8.151024 4.392808 35 H 5.092195 6.131717 3.316639 10.936960 6.147877 36 H 6.943606 8.962552 3.345271 7.701456 8.240216 37 H 6.911775 9.106999 4.065516 5.629613 8.110730 38 H 8.082808 10.305968 5.830623 3.487281 9.118147 39 H 6.613828 8.678163 4.894424 3.488336 7.476596 40 H 5.131925 7.228309 2.532318 5.640006 6.225927 41 H 4.191123 4.563615 4.939682 10.716586 4.592892 42 H 7.111694 6.237869 8.277679 14.915719 7.120301 43 H 6.701037 6.082458 7.437745 14.683324 6.967167 44 H 3.266041 3.955233 4.073787 10.944606 4.121085 45 H 2.527232 4.182725 2.756278 9.189129 3.751246 46 H 5.641285 6.969475 3.005522 9.657272 6.671790 47 H 6.641867 7.926153 3.474313 10.554173 7.748311 48 H 6.090550 6.952413 4.187086 11.338851 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535152 0.000000 16 C 5.462634 2.976850 2.526394 1.506937 2.481673 17 C 7.239191 4.809172 4.825266 3.916773 4.665027 18 C 6.686428 4.391024 4.275004 3.672854 4.350969 19 C 10.358422 8.947738 8.922407 8.919762 9.277919 20 C 7.391693 5.362246 5.284886 4.937156 5.489362 21 C 8.368484 6.395462 6.521940 6.142969 6.775334 22 C 9.240903 7.469349 7.586070 7.340187 7.892888 23 C 9.242294 7.658051 7.620137 7.538600 7.942895 24 C 8.367680 6.821710 6.596196 6.599913 6.886149 25 C 7.399999 5.630751 5.345098 5.240327 5.575289 26 C 3.313142 2.515600 1.525463 2.537328 2.998002 27 C 3.738796 3.583947 2.536361 3.621037 3.662662 28 C 4.396393 4.719053 3.806065 4.763658 4.651918 29 C 4.696314 5.076546 4.348405 5.118542 5.091877 30 C 4.359086 4.386281 3.844259 4.417086 4.634224 31 C 3.668995 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464015 5.221951 6.637926 7.639035 33 H 1.080374 2.860631 3.598004 4.874941 5.922453 34 H 4.401794 2.664010 1.930566 2.481927 3.077109 35 H 4.909968 2.738148 2.163835 1.091724 2.153313 36 H 8.162091 5.770311 5.884800 4.952560 5.661546 37 H 8.608991 6.547668 6.810601 6.305280 7.047598 38 H 10.072733 8.327299 8.545078 8.269012 8.869973 39 H 8.617688 7.278250 6.938155 7.076295 7.229235 40 H 6.859849 5.149724 4.633963 4.619284 4.804825 41 H 4.034647 3.830461 2.733424 3.865115 3.816600 42 H 5.526348 6.123499 5.431213 6.168417 6.054687 43 H 4.999602 5.062623 4.689743 5.088638 5.344990 44 H 2.720307 1.089660 2.184906 2.813106 4.225158 45 H 3.297644 1.089280 2.176737 2.737706 4.183422 46 H 6.079697 4.222620 2.784056 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883997 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027142 2.500934 3.716512 1.399113 22 C 5.973061 4.402207 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933603 3.763195 2.452127 2.418944 25 C 4.161033 3.753896 2.487157 3.717376 1.398332 26 C 3.869691 6.254446 5.761920 10.288481 6.767378 27 C 4.877305 7.243275 6.561744 10.530414 7.377860 28 C 6.126844 8.530637 7.910409 11.866048 8.755179 29 C 6.576015 8.989331 8.553949 12.910125 9.549256 30 C 5.870145 8.219074 7.962907 12.722896 9.093105 31 C 4.531451 6.861629 6.611899 11.479270 7.764564 32 H 6.785600 7.984415 7.082569 8.880165 7.163587 33 H 5.739861 7.647332 7.230523 11.274083 8.085482 34 H 2.440658 4.189976 3.175376 7.094630 3.780769 35 H 2.120350 4.267115 4.331994 9.797962 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820230 2.742039 2.723898 4.581613 2.158308 38 H 6.858800 5.066155 4.644142 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784555 4.022155 2.686845 4.590156 2.148075 41 H 4.899756 7.145566 6.290584 9.775119 6.920360 42 H 7.639173 10.054602 9.629476 13.928087 10.619055 43 H 6.510919 8.775419 8.659516 13.611469 9.864680 44 H 3.387593 5.160674 5.010453 9.858875 6.122947 45 H 2.569564 3.956099 3.547207 8.105906 4.479192 46 H 2.769334 4.791487 4.198201 8.597371 5.102180 47 H 2.685135 4.464761 4.392190 9.447939 5.588127 48 H 3.436934 5.698761 5.407207 10.257761 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031852 9.070862 9.025884 7.925278 6.718626 27 C 8.702398 9.609325 9.366052 8.152006 7.069657 28 C 10.082501 10.990740 10.724966 9.489968 8.430674 29 C 10.839090 11.846283 11.706747 10.527129 9.387306 30 C 10.316615 11.422713 11.445226 10.360548 9.133044 31 C 8.963095 10.091966 10.173956 9.140535 7.882388 32 H 7.931751 8.370274 8.093398 7.335441 6.839704 33 H 9.088234 10.046367 10.106945 9.216668 8.168178 34 H 5.105158 5.995844 5.839337 4.726836 3.539164 35 H 6.797048 8.065456 8.393853 7.543035 6.170829 36 H 2.929239 4.246299 5.260325 5.271269 4.275219 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263811 9.056492 8.681609 7.414655 6.433204 42 H 11.915804 12.912259 12.744339 11.544294 10.425923 43 H 11.040888 12.199068 12.305153 11.267152 10.007158 44 H 7.076843 8.229058 8.540012 7.772009 6.543512 45 H 5.409927 6.503118 6.798003 6.086292 4.904960 46 H 6.455299 7.444998 7.325319 6.172279 4.940621 47 H 6.782580 7.941455 8.097235 7.135653 5.821605 48 H 7.837342 8.942417 8.944940 7.838007 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626426 5.613614 6.430592 7.190474 7.201432 33 H 3.165406 3.688455 4.093109 4.082738 3.605973 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308990 8.318928 9.601063 10.029744 9.215665 37 H 8.331548 9.142571 10.508439 11.151110 10.504478 38 H 10.046152 10.630365 12.013530 12.839040 12.368986 39 H 8.149250 8.192026 9.477457 10.607190 10.581989 40 H 5.905033 6.139423 7.478385 8.484706 8.322884 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987933 4.920301 4.975415 4.040125 45 H 3.460999 4.488558 5.708033 6.129170 5.423417 46 H 3.319642 3.649073 4.727867 5.433606 5.217415 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671974 3.194762 3.927396 4.236596 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466981 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023406 4.980964 0.000000 35 H 2.827892 7.126654 4.780279 3.483904 0.000000 36 H 7.860890 8.795300 8.574509 5.230620 5.211472 37 H 9.129052 8.392850 9.261696 5.632940 6.806449 38 H 11.022815 9.122949 10.880918 7.018048 8.931552 39 H 9.437781 7.381998 9.493312 5.012867 8.081817 40 H 7.130795 6.479160 7.590541 2.756871 5.632936 41 H 3.363414 5.279373 4.251576 3.182732 4.521268 42 H 3.383811 7.968861 4.847087 6.933351 6.052404 43 H 2.132495 7.987228 4.103336 6.554122 4.562693 44 H 2.799975 5.158771 2.678047 3.644730 2.561346 45 H 4.098930 4.602300 3.784088 2.559287 3.028759 46 H 4.242241 7.414978 6.258868 2.653845 3.060114 47 H 4.428867 8.596080 6.840310 3.882045 2.514176 48 H 3.069537 7.887999 5.750279 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317010 0.000000 38 H 4.708602 2.455982 0.000000 39 H 6.282680 4.951696 4.298186 0.000000 40 H 4.744358 4.292295 4.950949 2.470224 0.000000 41 H 8.221514 8.815256 10.099893 7.352046 5.457008 42 H 11.091013 12.233367 13.910205 11.583348 9.503066 43 H 9.723148 11.144936 13.113470 11.541426 9.239378 44 H 6.056331 7.087394 9.032899 8.286886 6.107836 45 H 4.864563 5.513130 7.318950 6.656172 4.598765 46 H 5.799045 6.885497 8.468973 6.399540 4.061848 47 H 5.351731 6.963013 8.869581 7.555337 5.164359 48 H 6.691926 8.110873 9.929645 8.105656 5.719871 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478700 5.974520 4.513827 0.000000 45 H 4.571392 7.186929 6.069471 1.770137 0.000000 46 H 3.490850 6.387330 6.050781 4.763305 4.411524 47 H 4.893555 6.870221 5.983302 4.909184 4.829087 48 H 3.557941 5.131663 4.545014 4.417848 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525359702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000003 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2389 721. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3137 760. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 1 cycles NFock= 1 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 -0.000000205 0.000000735 0.000000315 2 9 0.000000367 0.000001127 0.000000660 3 9 -0.000000331 0.000000368 -0.000000092 4 8 -0.000000065 -0.000000036 -0.000000138 5 7 0.000000530 -0.000000013 0.000000232 6 7 0.000001128 -0.000000813 0.000000552 7 7 0.000000654 -0.000000697 0.000000596 8 7 -0.000000215 0.000000047 0.000000009 9 7 -0.000000598 -0.000002104 -0.000001228 10 6 0.000000868 -0.000000527 0.000000030 11 6 0.000001311 0.000000153 0.000000362 12 6 0.000000357 0.000000007 0.000000367 13 6 -0.000000024 0.000000225 0.000000178 14 6 -0.000000148 0.000000747 0.000000070 15 6 -0.000000630 0.000000840 -0.000000054 16 6 0.000000067 0.000000375 0.000000166 17 6 -0.000000042 0.000000224 0.000000041 18 6 -0.000000098 -0.000000044 -0.000000238 19 6 -0.000000098 -0.000001915 -0.000000669 20 6 -0.000000252 -0.000000494 -0.000000321 21 6 -0.000000159 -0.000000705 -0.000000457 22 6 -0.000000415 -0.000001100 -0.000000466 23 6 -0.000000408 -0.000001318 -0.000000801 24 6 -0.000000409 -0.000001081 -0.000000973 25 6 -0.000000507 -0.000000605 -0.000000578 26 6 0.000000065 0.000000569 0.000000263 27 6 -0.000000057 0.000000370 -0.000000068 28 6 -0.000000334 0.000000645 0.000000172 29 6 0.000000028 0.000000888 0.000000355 30 6 0.000000202 0.000001125 0.000000467 31 6 0.000000047 0.000001002 0.000000479 32 1 0.000000939 -0.000001162 0.000000185 33 1 0.000000918 0.000000161 0.000000734 34 1 -0.000000220 -0.000000152 -0.000000119 35 1 -0.000000021 0.000000957 0.000000352 36 1 -0.000000051 0.000000244 0.000000051 37 1 0.000000073 -0.000000570 -0.000000157 38 1 -0.000000070 -0.000001300 -0.000000477 39 1 -0.000000583 -0.000001325 -0.000000927 40 1 -0.000000492 -0.000000574 -0.000000542 41 1 -0.000000295 0.000000087 -0.000000140 42 1 -0.000000067 0.000001089 0.000000415 43 1 0.000000269 0.000001424 0.000000741 44 1 0.000000606 0.000000490 0.000000569 45 1 0.000000507 0.000000032 0.000000422 46 1 -0.000000742 0.000000543 -0.000000252 47 1 -0.000000761 0.000001047 -0.000000067 48 1 -0.000000638 0.000001012 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 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 0.000000568 RMS 0.000000125 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 98 Trust test= 0.00D+00 RLast= 4.93D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00246 0.00305 0.00426 0.00743 Eigenvalues --- 0.00878 0.01034 0.01404 0.01593 0.01654 Eigenvalues --- 0.01822 0.01917 0.02049 0.02120 0.02125 Eigenvalues --- 0.02176 0.02190 0.02215 0.02225 0.02232 Eigenvalues --- 0.02237 0.02240 0.02263 0.02265 0.02273 Eigenvalues --- 0.02297 0.02299 0.02311 0.02367 0.02497 Eigenvalues --- 0.02530 0.02594 0.02925 0.03249 0.04412 Eigenvalues --- 0.04748 0.05033 0.05190 0.05502 0.05543 Eigenvalues --- 0.05623 0.06010 0.06744 0.06928 0.07312 Eigenvalues --- 0.07499 0.08451 0.08558 0.09555 0.12756 Eigenvalues --- 0.15314 0.15733 0.15848 0.15969 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16014 Eigenvalues --- 0.16024 0.16092 0.16279 0.17303 0.17633 Eigenvalues --- 0.18844 0.19471 0.21170 0.22030 0.22199 Eigenvalues --- 0.22587 0.23080 0.23357 0.23470 0.23739 Eigenvalues --- 0.24145 0.24563 0.24840 0.24994 0.25006 Eigenvalues --- 0.25240 0.25756 0.25849 0.26206 0.27420 Eigenvalues --- 0.28227 0.29551 0.29948 0.30314 0.31696 Eigenvalues --- 0.32300 0.33111 0.34133 0.34575 0.34667 Eigenvalues --- 0.34722 0.34946 0.34969 0.35179 0.35514 Eigenvalues --- 0.35544 0.35572 0.35598 0.35639 0.35670 Eigenvalues --- 0.35819 0.35983 0.36041 0.36328 0.36420 Eigenvalues --- 0.38902 0.40588 0.40919 0.42606 0.42774 Eigenvalues --- 0.43370 0.43708 0.46092 0.46265 0.46964 Eigenvalues --- 0.47104 0.47287 0.47550 0.47901 0.48010 Eigenvalues --- 0.48550 0.48692 0.50368 0.51458 0.52370 Eigenvalues --- 0.52902 0.53203 0.54032 0.56563 0.60030 Eigenvalues --- 0.65369 0.67274 1.30698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.44620420D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.01438 0.98562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 -0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 0.00000 2.73853 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 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-3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 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 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01493 -0.00000 -0.00000 0.00000 -0.00000 0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12679 0.00000 0.00000 -0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D115 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.992315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926441 6.673655 2 9 0 -1.989266 10.819216 2.821684 3 9 0 2.367751 9.376068 -0.054739 4 8 0 1.084466 8.418410 4.470014 5 7 0 1.125831 11.197517 5.089254 6 7 0 2.143249 10.918516 5.935580 7 7 0 2.702143 12.623053 4.566786 8 7 0 -0.492354 7.381519 6.489983 9 7 0 3.769325 4.254680 11.990076 10 6 0 3.060283 11.796617 5.583616 11 6 0 1.480240 12.213047 4.284102 12 6 0 -0.101832 10.427960 5.115918 13 6 0 -0.055083 9.191361 4.179725 14 6 0 -1.351197 8.339271 4.373893 15 6 0 -1.368963 7.117939 3.443988 16 6 0 -1.478359 7.879581 5.803360 17 6 0 -2.193853 7.228679 8.034169 18 6 0 -0.874540 7.012734 7.765493 19 6 0 2.985402 4.722486 11.278596 20 6 0 0.121015 6.429810 8.682263 21 6 0 -0.114464 6.371350 10.060178 22 6 0 0.818222 5.810034 10.914147 23 6 0 2.013892 5.301834 10.397234 24 6 0 2.264411 5.361853 9.023755 25 6 0 1.322473 5.922347 8.177969 26 6 0 0.069844 9.649359 2.730012 27 6 0 1.179017 9.294915 1.966266 28 6 0 1.283485 9.734330 0.658426 29 6 0 0.320695 10.524808 0.057913 30 6 0 -0.791110 10.885657 0.808382 31 6 0 -0.892901 10.445726 2.114703 32 1 0 4.018822 11.848004 6.080862 33 1 0 0.825209 12.618325 3.526545 34 1 0 0.912720 7.973422 5.322995 35 1 0 -2.207699 8.974788 4.140690 36 1 0 -2.744117 7.002890 8.934782 37 1 0 -1.027548 6.782127 10.475296 38 1 0 0.628888 5.770823 11.980397 39 1 0 3.191679 4.967656 8.624592 40 1 0 1.511232 5.963517 7.112520 41 1 0 1.954029 8.677473 2.398996 42 1 0 0.441068 10.847318 -0.969033 43 1 0 -1.579577 11.502609 0.394525 44 1 0 -0.929758 11.081057 4.841397 45 1 0 -0.240013 10.104696 6.146907 46 1 0 -0.486839 6.499191 3.616897 47 1 0 -2.259949 6.514108 3.627457 48 1 0 -1.377259 7.427887 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647822 4.234228 4.799721 0.000000 5 N 5.481994 3.871539 5.596491 2.847561 0.000000 6 N 5.977053 5.175316 6.189788 3.085359 1.352498 7 N 7.665629 5.320577 5.658023 4.506137 2.188581 8 N 2.551363 5.245468 7.415647 2.764377 4.375204 9 N 9.342028 12.661514 13.163230 9.005357 10.139645 10 C 7.254525 5.837939 6.174926 4.068936 2.084567 11 C 6.630345 4.014836 5.259436 3.819747 1.343568 12 C 4.117873 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499292 14 C 2.847112 2.994431 5.875228 2.438843 3.849283 15 C 3.697789 3.804141 5.594933 2.960282 5.057060 16 C 1.734572 4.218160 7.165847 2.938744 4.277903 17 C 1.718390 6.332757 9.531524 4.986586 5.953529 18 C 2.540040 6.338231 8.789416 4.083358 5.355012 19 C 8.187416 11.551485 12.267103 7.976855 9.148333 20 C 3.984813 7.620142 9.490178 4.756660 6.053958 21 C 4.699689 8.700241 10.839801 6.072712 7.038488 22 C 6.072295 9.922795 11.637616 6.957109 7.940339 23 C 6.758200 10.190964 11.223562 6.760830 7.982630 24 C 6.291555 9.292054 9.926916 5.609935 7.129631 25 C 4.977350 7.977264 8.988786 4.476149 6.116065 26 C 5.273570 2.370001 3.620760 2.360572 3.012960 27 C 6.427565 3.618460 2.346089 2.654421 3.657291 28 C 7.590276 4.070328 1.346323 4.037258 4.668834 29 C 7.835904 3.614004 2.350049 4.948423 5.139569 30 C 6.923957 2.343795 3.605861 4.797149 4.700828 31 C 5.610594 1.356957 4.059864 3.683406 3.672659 32 H 8.042794 6.912147 6.817779 4.792431 3.126631 33 H 6.810506 3.413926 5.071219 4.312381 2.133336 34 H 4.118825 4.772486 5.744960 0.977286 3.239574 35 H 2.847528 2.278026 6.220722 3.355049 4.117368 36 H 2.453644 7.245972 10.610120 6.049454 6.881822 37 H 4.423399 8.706364 11.363900 6.572780 7.289867 38 H 6.768924 10.780679 12.683294 7.976411 8.785432 39 H 7.115219 9.734305 9.769532 5.797290 7.455033 40 H 4.919298 7.364956 7.984280 3.632006 5.624669 41 H 6.569806 4.507250 2.584573 2.261055 3.778097 42 H 8.867508 4.502982 2.590871 5.991392 6.106912 43 H 7.360179 2.554598 4.506152 5.763594 5.427042 44 H 4.183820 2.295726 6.144322 3.359272 2.073750 45 H 3.538249 3.824596 6.766960 2.722090 2.044118 46 H 4.193690 4.642442 5.468640 2.623016 5.181005 47 H 3.433614 4.388222 6.570007 3.939718 5.961097 48 H 4.592888 3.472088 4.882125 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445685 6.432509 0.000000 9 N 9.149195 11.237160 7.628240 0.000000 10 C 1.317532 1.358383 5.738974 9.921002 0.000000 11 C 2.200629 1.319493 5.665748 11.311832 2.087747 12 C 2.439852 3.603090 3.364724 10.017449 3.477202 13 C 3.301326 4.419120 2.967158 9.999925 4.296949 14 C 4.615466 5.900641 2.476437 10.045391 5.733919 15 C 5.743523 6.938362 3.180567 10.374772 6.788686 16 C 4.729551 6.442533 1.300663 8.885581 5.999227 17 C 6.068725 8.068011 2.302818 7.749411 7.380868 18 C 5.264102 7.382416 1.381664 6.857072 6.567264 19 C 8.224830 10.370515 6.488147 1.157403 9.081945 20 C 5.637569 7.871190 2.467400 5.383584 6.858829 21 C 6.541123 8.786035 3.729549 4.825828 7.717004 22 C 7.255233 9.500283 4.874464 3.505105 8.323495 23 C 7.174274 9.384458 5.086547 2.591374 8.151568 24 C 6.358302 8.531190 4.254268 3.505662 7.339901 25 C 5.537480 7.735864 2.876121 4.827044 6.652646 26 C 4.023113 4.375569 4.426799 11.337439 4.657950 27 C 4.395598 4.489892 5.188312 11.514792 4.783607 28 C 5.476299 5.062864 6.534247 12.830131 5.627391 29 C 6.166334 5.513970 7.205057 13.913449 6.297319 30 C 5.907597 5.417285 6.681978 13.776709 6.202092 31 C 4.903146 4.865986 5.356574 12.553422 5.430095 32 H 2.098292 2.150992 6.361413 9.624948 1.081060 33 H 3.229555 2.145928 6.159714 12.257640 3.146792 34 H 3.250083 5.039142 1.920011 8.151025 4.392809 35 H 5.092195 6.131716 3.316639 10.936960 6.147877 36 H 6.943607 8.962554 3.345271 7.701456 8.240218 37 H 6.911779 9.107003 4.065516 5.629613 8.110734 38 H 8.082812 10.305972 5.830623 3.487281 9.118151 39 H 6.613828 8.678164 4.894424 3.488336 7.476597 40 H 5.131925 7.228309 2.532318 5.640006 6.225926 41 H 4.191122 4.563616 4.939683 10.716586 4.592892 42 H 7.111693 6.237868 8.277679 14.915719 7.120300 43 H 6.701036 6.082457 7.437745 14.683325 6.967166 44 H 3.266041 3.955233 4.073787 10.944607 4.121085 45 H 2.527232 4.182725 2.756278 9.189130 3.751247 46 H 5.641285 6.969476 3.005522 9.657272 6.671790 47 H 6.641867 7.926153 3.474313 10.554172 7.748311 48 H 6.090550 6.952413 4.187086 11.338850 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535152 0.000000 16 C 5.462635 2.976850 2.526394 1.506937 2.481673 17 C 7.239191 4.809173 4.825267 3.916773 4.665027 18 C 6.686429 4.391024 4.275004 3.672854 4.350969 19 C 10.358425 8.947739 8.922408 8.919762 9.277919 20 C 7.391695 5.362246 5.284887 4.937156 5.489361 21 C 8.368486 6.395463 6.521941 6.142969 6.775333 22 C 9.240906 7.469350 7.586071 7.340187 7.892887 23 C 9.242296 7.658051 7.620137 7.538600 7.942895 24 C 8.367681 6.821710 6.596196 6.599913 6.886149 25 C 7.400000 5.630750 5.345098 5.240327 5.575289 26 C 3.313142 2.515600 1.525463 2.537328 2.998002 27 C 3.738796 3.583947 2.536361 3.621037 3.662662 28 C 4.396394 4.719053 3.806065 4.763658 4.651918 29 C 4.696314 5.076546 4.348405 5.118542 5.091876 30 C 4.359086 4.386281 3.844259 4.417086 4.634224 31 C 3.668994 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464015 5.221951 6.637926 7.639035 33 H 1.080374 2.860631 3.598005 4.874940 5.922453 34 H 4.401795 2.664010 1.930566 2.481927 3.077109 35 H 4.909968 2.738148 2.163835 1.091724 2.153313 36 H 8.162092 5.770311 5.884800 4.952560 5.661546 37 H 8.608994 6.547670 6.810603 6.305281 7.047597 38 H 10.072736 8.327301 8.545079 8.269012 8.869972 39 H 8.617689 7.278250 6.938155 7.076295 7.229235 40 H 6.859849 5.149722 4.633962 4.619284 4.804825 41 H 4.034647 3.830461 2.733424 3.865115 3.816600 42 H 5.526348 6.123499 5.431213 6.168417 6.054687 43 H 4.999601 5.062623 4.689743 5.088638 5.344990 44 H 2.720307 1.089660 2.184906 2.813106 4.225158 45 H 3.297644 1.089280 2.176737 2.737706 4.183422 46 H 6.079697 4.222620 2.784056 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883997 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027142 2.500934 3.716512 1.399113 22 C 5.973061 4.402207 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933603 3.763195 2.452127 2.418944 25 C 4.161033 3.753896 2.487157 3.717376 1.398332 26 C 3.869691 6.254447 5.761920 10.288481 6.767379 27 C 4.877305 7.243275 6.561744 10.530414 7.377860 28 C 6.126844 8.530637 7.910409 11.866049 8.755179 29 C 6.576015 8.989331 8.553949 12.910125 9.549257 30 C 5.870145 8.219074 7.962907 12.722897 9.093105 31 C 4.531451 6.861629 6.611899 11.479270 7.764564 32 H 6.785601 7.984416 7.082571 8.880169 7.163589 33 H 5.739860 7.647332 7.230524 11.274085 8.085483 34 H 2.440658 4.189977 3.175377 7.094630 3.780770 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820231 2.742038 2.723898 4.581613 2.158308 38 H 6.858800 5.066155 4.644142 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784555 4.022155 2.686845 4.590156 2.148075 41 H 4.899756 7.145566 6.290584 9.775119 6.920360 42 H 7.639173 10.054602 9.629476 13.928088 10.619055 43 H 6.510919 8.775419 8.659517 13.611469 9.864680 44 H 3.387592 5.160673 5.010453 9.858876 6.122947 45 H 2.569564 3.956100 3.547207 8.105907 4.479192 46 H 2.769334 4.791487 4.198201 8.597370 5.102180 47 H 2.685135 4.464761 4.392189 9.447938 5.588127 48 H 3.436934 5.698761 5.407207 10.257761 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031852 9.070863 9.025885 7.925278 6.718626 27 C 8.702399 9.609326 9.366052 8.152006 7.069657 28 C 10.082502 10.990741 10.724966 9.489968 8.430674 29 C 10.839091 11.846284 11.706747 10.527129 9.387306 30 C 10.316615 11.422713 11.445226 10.360548 9.133044 31 C 8.963096 10.091967 10.173957 9.140535 7.882388 32 H 7.931755 8.370278 8.093401 7.335443 6.839705 33 H 9.088236 10.046369 10.106946 9.216669 8.168178 34 H 5.105159 5.995845 5.839338 4.726836 3.539164 35 H 6.797048 8.065456 8.393853 7.543035 6.170829 36 H 2.929239 4.246299 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263812 9.056493 8.681609 7.414654 6.433204 42 H 11.915805 12.912259 12.744340 11.544293 10.425923 43 H 11.040889 12.199069 12.305154 11.267152 10.007158 44 H 7.076844 8.229059 8.540013 7.772009 6.543512 45 H 5.409929 6.503119 6.798004 6.086292 4.904959 46 H 6.455299 7.444997 7.325319 6.172279 4.940621 47 H 6.782580 7.941455 8.097234 7.135653 5.821605 48 H 7.837342 8.942417 8.944940 7.838007 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626426 5.613614 6.430591 7.190473 7.201431 33 H 3.165407 3.688456 4.093110 4.082738 3.605973 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308990 8.318929 9.601063 10.029744 9.215665 37 H 8.331549 9.142572 10.508440 11.151111 10.504479 38 H 10.046153 10.630366 12.013531 12.839041 12.368987 39 H 8.149250 8.192026 9.477457 10.607190 10.581989 40 H 5.905032 6.139422 7.478384 8.484705 8.322884 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987934 4.920301 4.975415 4.040125 45 H 3.460999 4.488558 5.708033 6.129170 5.423417 46 H 3.319642 3.649073 4.727867 5.433606 5.217415 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671974 3.194762 3.927396 4.236596 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466980 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023407 4.980965 0.000000 35 H 2.827892 7.126654 4.780278 3.483904 0.000000 36 H 7.860890 8.795302 8.574509 5.230621 5.211472 37 H 9.129053 8.392855 9.261698 5.632941 6.806449 38 H 11.022816 9.122954 10.880921 7.018048 8.931552 39 H 9.437781 7.381999 9.493313 5.012866 8.081817 40 H 7.130794 6.479160 7.590540 2.756870 5.632936 41 H 3.363414 5.279372 4.251578 3.182732 4.521268 42 H 3.383811 7.968859 4.847087 6.933351 6.052404 43 H 2.132495 7.987227 4.103336 6.554122 4.562693 44 H 2.799976 5.158771 2.678047 3.644729 2.561346 45 H 4.098931 4.602300 3.784088 2.559287 3.028759 46 H 4.242241 7.414979 6.258868 2.653845 3.060114 47 H 4.428867 8.596081 6.840310 3.882045 2.514176 48 H 3.069537 7.887999 5.750279 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708602 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744358 4.292295 4.950949 2.470224 0.000000 41 H 8.221514 8.815257 10.099894 7.352045 5.457008 42 H 11.091013 12.233368 13.910206 11.583347 9.503066 43 H 9.723148 11.144937 13.113471 11.541425 9.239377 44 H 6.056331 7.087396 9.032900 8.286886 6.107835 45 H 4.864564 5.513132 7.318952 6.656171 4.598764 46 H 5.799045 6.885496 8.468973 6.399540 4.061849 47 H 5.351730 6.963012 8.869580 7.555337 5.164360 48 H 6.691926 8.110873 9.929645 8.105655 5.719871 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478701 5.974520 4.513827 0.000000 45 H 4.571391 7.186930 6.069471 1.770137 0.000000 46 H 3.490850 6.387329 6.050781 4.763305 4.411524 47 H 4.893555 6.870220 5.983302 4.909183 4.829087 48 H 3.557941 5.131663 4.545014 4.417847 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524870572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1508. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 1 cycles NFock= 1 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 0.000000010 0.000000693 0.000000255 2 9 0.000000350 0.000001112 0.000000656 3 9 -0.000000336 0.000000399 -0.000000090 4 8 -0.000000153 -0.000000055 -0.000000088 5 7 0.000000925 -0.000000148 0.000000523 6 7 0.000000464 -0.000000521 -0.000000051 7 7 0.000001261 -0.000000275 0.000000404 8 7 -0.000000197 0.000000110 -0.000000259 9 7 -0.000000372 -0.000002120 -0.000001040 10 6 0.000000929 -0.000000932 0.000000497 11 6 0.000000548 -0.000000437 0.000000554 12 6 0.000000624 0.000000341 0.000000377 13 6 0.000000028 0.000000311 0.000000154 14 6 -0.000000169 0.000000686 0.000000185 15 6 -0.000000642 0.000000822 -0.000000068 16 6 -0.000000148 0.000000430 0.000000052 17 6 -0.000000105 0.000000262 0.000000026 18 6 -0.000000250 -0.000000110 0.000000043 19 6 -0.000000706 -0.000001623 -0.000001209 20 6 -0.000000227 -0.000000503 -0.000000403 21 6 -0.000000086 -0.000000679 -0.000000223 22 6 -0.000000013 -0.000001129 -0.000000570 23 6 -0.000000273 -0.000001382 -0.000000686 24 6 -0.000000515 -0.000001195 -0.000000603 25 6 -0.000000365 -0.000000817 -0.000000575 26 6 0.000000011 0.000000569 0.000000196 27 6 -0.000000222 0.000000379 0.000000105 28 6 -0.000000172 0.000000565 0.000000115 29 6 -0.000000044 0.000000981 0.000000327 30 6 0.000000113 0.000001144 0.000000587 31 6 0.000000239 0.000000887 0.000000465 32 1 0.000001027 -0.000001112 0.000000184 33 1 0.000000965 0.000000251 0.000000653 34 1 -0.000000158 -0.000000115 -0.000000189 35 1 0.000000001 0.000000928 0.000000363 36 1 -0.000000044 0.000000243 0.000000075 37 1 0.000000048 -0.000000495 -0.000000162 38 1 -0.000000071 -0.000001210 -0.000000543 39 1 -0.000000671 -0.000001337 -0.000000952 40 1 -0.000000537 -0.000000623 -0.000000600 41 1 -0.000000293 0.000000087 -0.000000162 42 1 -0.000000047 0.000001106 0.000000389 43 1 0.000000281 0.000001428 0.000000731 44 1 0.000000653 0.000000432 0.000000594 45 1 0.000000480 0.000000041 0.000000309 46 1 -0.000000754 0.000000551 -0.000000264 47 1 -0.000000748 0.000001048 -0.000000076 48 1 -0.000000638 0.000001009 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 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 0.000000288 RMS 0.000000058 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= 0.00D+00 DEPred=-2.99D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.89D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00301 0.00324 0.00418 0.00686 Eigenvalues --- 0.00862 0.01024 0.01412 0.01627 0.01647 Eigenvalues --- 0.01822 0.01904 0.02060 0.02124 0.02128 Eigenvalues --- 0.02176 0.02190 0.02214 0.02225 0.02232 Eigenvalues --- 0.02237 0.02241 0.02262 0.02265 0.02272 Eigenvalues --- 0.02295 0.02296 0.02318 0.02358 0.02499 Eigenvalues --- 0.02527 0.02559 0.02922 0.03256 0.04381 Eigenvalues --- 0.04729 0.04939 0.05202 0.05472 0.05527 Eigenvalues --- 0.05622 0.06022 0.06741 0.06962 0.07151 Eigenvalues --- 0.07402 0.08449 0.08559 0.09547 0.12801 Eigenvalues --- 0.15342 0.15682 0.15849 0.15971 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16017 Eigenvalues --- 0.16024 0.16084 0.16278 0.17327 0.17636 Eigenvalues --- 0.18856 0.19452 0.21404 0.22025 0.22200 Eigenvalues --- 0.22885 0.23208 0.23322 0.23424 0.23722 Eigenvalues --- 0.24137 0.24626 0.24854 0.24990 0.25008 Eigenvalues --- 0.25251 0.25711 0.25826 0.26203 0.27071 Eigenvalues --- 0.28210 0.29581 0.29829 0.30226 0.31522 Eigenvalues --- 0.32280 0.33115 0.34097 0.34564 0.34647 Eigenvalues --- 0.34710 0.34859 0.34968 0.35178 0.35514 Eigenvalues --- 0.35539 0.35573 0.35598 0.35638 0.35667 Eigenvalues --- 0.35816 0.35976 0.36030 0.36307 0.36414 Eigenvalues --- 0.38627 0.40594 0.41029 0.42672 0.42764 Eigenvalues --- 0.43337 0.43637 0.46070 0.46187 0.46968 Eigenvalues --- 0.47146 0.47284 0.47594 0.47873 0.47995 Eigenvalues --- 0.48507 0.48695 0.50343 0.51400 0.52344 Eigenvalues --- 0.52889 0.53350 0.54026 0.56508 0.60075 Eigenvalues --- 0.64961 0.67142 1.30501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.86958590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23924120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12463 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15748 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11454 D5 1.27100 -0.00000 0.00000 -0.00000 -0.00000 1.27100 D6 -0.83644 0.00000 0.00000 -0.00000 -0.00000 -0.83644 D7 -2.93526 -0.00000 0.00000 -0.00000 -0.00000 -2.93527 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11824 0.00000 0.00000 0.00000 0.00000 3.11824 D10 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D11 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0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.658194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926423 6.673645 2 9 0 -1.989270 10.819220 2.821686 3 9 0 2.367744 9.376074 -0.054744 4 8 0 1.084459 8.418405 4.470007 5 7 0 1.125834 11.197498 5.089268 6 7 0 2.143235 10.918488 5.935612 7 7 0 2.702169 12.623017 4.566824 8 7 0 -0.492359 7.381515 6.489975 9 7 0 3.769348 4.254734 11.990076 10 6 0 3.060284 11.796579 5.583662 11 6 0 1.480267 12.213022 4.284120 12 6 0 -0.101837 10.427953 5.115917 13 6 0 -0.055090 9.191357 4.179721 14 6 0 -1.351204 8.339267 4.373885 15 6 0 -1.368973 7.117939 3.443976 16 6 0 -1.478366 7.879573 5.803351 17 6 0 -2.193859 7.228665 8.034160 18 6 0 -0.874544 7.012727 7.765485 19 6 0 2.985419 4.722528 11.278594 20 6 0 0.121015 6.429813 8.682256 21 6 0 -0.114457 6.371368 10.060173 22 6 0 0.818235 5.810064 10.914143 23 6 0 2.013903 5.301861 10.397230 24 6 0 2.264415 5.361864 9.023749 25 6 0 1.322472 5.922346 8.177961 26 6 0 0.069838 9.649359 2.730009 27 6 0 1.179010 9.294915 1.966261 28 6 0 1.283480 9.734335 0.658423 29 6 0 0.320691 10.524819 0.057914 30 6 0 -0.791113 10.885667 0.808384 31 6 0 -0.892905 10.445731 2.114703 32 1 0 4.018816 11.847958 6.080923 33 1 0 0.825252 12.618304 3.526552 34 1 0 0.912713 7.973416 5.322989 35 1 0 -2.207705 8.974786 4.140685 36 1 0 -2.744122 7.002874 8.934772 37 1 0 -1.027540 6.782149 10.475290 38 1 0 0.628906 5.770865 11.980395 39 1 0 3.191682 4.967665 8.624587 40 1 0 1.511225 5.963505 7.112511 41 1 0 1.954020 8.677470 2.398989 42 1 0 0.441065 10.847333 -0.969031 43 1 0 -1.579578 11.502624 0.394530 44 1 0 -0.929754 11.081059 4.841390 45 1 0 -0.240032 10.104687 6.146903 46 1 0 -0.486849 6.499189 3.616882 47 1 0 -2.259959 6.514108 3.627444 48 1 0 -1.377268 7.427891 2.397727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917683 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647823 4.234227 4.799721 0.000000 5 N 5.481994 3.871550 5.596498 2.847552 0.000000 6 N 5.977038 5.175325 6.189815 3.085356 1.352497 7 N 7.665630 5.320601 5.658036 4.506121 2.188581 8 N 2.551363 5.245465 7.415645 2.764374 4.375186 9 N 9.342028 12.661498 13.163218 9.005344 10.139590 10 C 7.254514 5.837957 6.174956 4.068928 2.084568 11 C 6.630353 4.014857 5.259433 3.819730 1.343568 12 C 4.117879 2.996496 5.825892 2.421318 1.449167 13 C 4.045191 2.869713 4.882103 1.407228 2.499292 14 C 2.847112 2.994431 5.875228 2.438843 3.849282 15 C 3.697787 3.804142 5.594932 2.960283 5.057059 16 C 1.734571 4.218160 7.165846 2.938744 4.277896 17 C 1.718390 6.332758 9.531524 4.986585 5.953518 18 C 2.540040 6.338229 8.789415 4.083355 5.354993 19 C 8.187416 11.551471 12.267093 7.976843 9.148281 20 C 3.984813 7.620137 9.490175 4.756655 6.053928 21 C 4.699690 8.700230 10.839793 6.072702 7.038447 22 C 6.072296 9.922781 11.637607 6.957097 7.940291 23 C 6.758201 10.190953 11.223554 6.760820 7.982585 24 C 6.291555 9.292048 9.926912 5.609929 7.129595 25 C 4.977350 7.977261 8.988785 4.476146 6.116038 26 C 5.273572 2.370001 3.620760 2.360572 3.012966 27 C 6.427566 3.618460 2.346089 2.654421 3.657297 28 C 7.590277 4.070328 1.346323 4.037259 4.668842 29 C 7.835906 3.614004 2.350049 4.948423 5.139580 30 C 6.923960 2.343795 3.605862 4.797149 4.700840 31 C 5.610598 1.356957 4.059864 3.683405 3.672669 32 H 8.042776 6.912165 6.817820 4.792425 3.126631 33 H 6.810525 3.413952 5.071195 4.312360 2.133336 34 H 4.118826 4.772486 5.744960 0.977286 3.239560 35 H 2.847530 2.278027 6.220722 3.355049 4.117371 36 H 2.453645 7.245973 10.610120 6.049453 6.881811 37 H 4.423399 8.706350 11.363891 6.572769 7.289825 38 H 6.768925 10.780662 12.683282 7.976397 8.785380 39 H 7.115219 9.734301 9.769530 5.797286 7.454999 40 H 4.919297 7.364958 7.984284 3.632009 5.624652 41 H 6.569805 4.507250 2.584573 2.261055 3.778100 42 H 8.867511 4.502982 2.590871 5.991393 6.106924 43 H 7.360183 2.554598 4.506152 5.763593 5.427055 44 H 4.183840 2.295722 6.144313 3.359271 2.073751 45 H 3.538245 3.824586 6.766963 2.722095 2.044117 46 H 4.193687 4.642442 5.468638 2.623017 5.181001 47 H 3.433609 4.388224 6.570006 3.939719 5.961096 48 H 4.592886 3.472088 4.882125 3.366832 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445656 6.432485 0.000000 9 N 9.149120 11.237068 7.628238 0.000000 10 C 1.317532 1.358383 5.738944 9.920905 0.000000 11 C 2.200629 1.319494 5.665731 11.311764 2.087747 12 C 2.439851 3.603090 3.364718 10.017423 3.477202 13 C 3.301328 4.419119 2.967155 9.999911 4.296951 14 C 4.615461 5.900642 2.476437 10.045389 5.733917 15 C 5.743521 6.938362 3.180571 10.374782 6.788686 16 C 4.729535 6.442526 1.300663 8.885580 5.999213 17 C 6.068697 8.067995 2.302818 7.749411 7.380840 18 C 5.264066 7.382388 1.381664 6.857072 6.567227 19 C 8.224759 10.370430 6.488145 1.157403 9.081854 20 C 5.637521 7.871144 2.467400 5.383584 6.858774 21 C 6.541061 8.785976 3.729547 4.825827 7.716933 22 C 7.255164 9.500210 4.874462 3.505104 8.323412 23 C 7.174209 9.384384 5.086546 2.591374 8.151486 24 C 6.358250 8.531128 4.254268 3.505661 7.339834 25 C 5.537438 7.735817 2.876123 4.827044 6.652594 26 C 4.023128 4.375580 4.426797 11.337425 4.657967 27 C 4.395619 4.489900 5.188310 11.514779 4.783629 28 C 5.476324 5.062881 6.534246 12.830118 5.627420 29 C 6.166358 5.513995 7.205055 13.913436 6.297351 30 C 5.907617 5.417313 6.681977 13.776695 6.202120 31 C 4.903161 4.866008 5.356572 12.553408 5.430117 32 H 2.098292 2.150993 6.361378 9.624831 1.081060 33 H 3.229555 2.145928 6.159703 12.257579 3.146793 34 H 3.250068 5.039119 1.920008 8.151013 4.392788 35 H 5.092192 6.131725 3.316638 10.936956 6.147879 36 H 6.943577 8.962537 3.345271 7.701458 8.240187 37 H 6.911715 9.106944 4.065513 5.629613 8.110663 38 H 8.082736 10.305893 5.830621 3.487280 9.118060 39 H 6.613783 8.678102 4.894425 3.488336 7.476534 40 H 5.131899 7.228275 2.532321 5.640005 6.225891 41 H 4.191142 4.563615 4.939680 10.716574 4.592908 42 H 7.111718 6.237895 8.277678 14.915706 7.120334 43 H 6.701055 6.082489 7.437744 14.683310 6.967196 44 H 3.266039 3.955235 4.073791 10.944587 4.121085 45 H 2.527227 4.182724 2.756272 9.189110 3.751243 46 H 5.641281 6.969468 3.005526 9.657286 6.671785 47 H 6.641861 7.926154 3.474318 10.554190 7.748308 48 H 6.090554 6.952419 4.187088 11.338860 6.994819 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390970 1.551715 0.000000 14 C 4.799089 2.544433 1.563224 0.000000 15 C 5.897786 3.918829 2.562552 1.535152 0.000000 16 C 5.462632 2.976851 2.526394 1.506938 2.481674 17 C 7.239185 4.809173 4.825266 3.916773 4.665028 18 C 6.686411 4.391019 4.275001 3.672854 4.350973 19 C 10.358361 8.947716 8.922395 8.919760 9.277929 20 C 7.391662 5.362235 5.284881 4.937156 5.489368 21 C 8.368443 6.395444 6.521931 6.142966 6.775341 22 C 9.240853 7.469328 7.586058 7.340184 7.892896 23 C 9.242241 7.658031 7.620127 7.538599 7.942904 24 C 8.367636 6.821697 6.596190 6.599914 6.886158 25 C 7.399966 5.630743 5.345094 5.240329 5.575297 26 C 3.313146 2.515599 1.525463 2.537328 2.998002 27 C 3.738793 3.583947 2.536361 3.621036 3.662661 28 C 4.396395 4.719053 3.806065 4.763658 4.651918 29 C 4.696324 5.076545 4.348405 5.118543 5.091877 30 C 4.359103 4.386279 3.844259 4.417087 4.634226 31 C 3.669009 3.103770 2.557281 3.122680 3.614942 32 H 3.131454 4.464014 5.221954 6.637922 7.639034 33 H 1.080374 2.860631 3.597999 4.874945 5.922454 34 H 4.401774 2.664009 1.930566 2.481928 3.077113 35 H 4.909978 2.738148 2.163835 1.091724 2.153313 36 H 8.162087 5.770311 5.884800 4.952560 5.661547 37 H 8.608952 6.547648 6.810590 6.305277 7.047603 38 H 10.072678 8.327275 8.545064 8.269009 8.869981 39 H 8.617643 7.278240 6.938150 7.076297 7.229244 40 H 6.859825 5.149723 4.633964 4.619288 4.804831 41 H 4.034636 3.830462 2.733424 3.865114 3.816598 42 H 5.526359 6.123497 5.431213 6.168418 6.054688 43 H 4.999622 5.062621 4.689743 5.088639 5.344992 44 H 2.720310 1.089660 2.184907 2.813113 4.225163 45 H 3.297645 1.089280 2.176736 2.737700 4.183418 46 H 6.079690 4.222621 2.784056 2.169344 1.091279 47 H 6.848221 4.710757 3.511996 2.171224 1.091846 48 H 5.884000 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737610 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027144 2.500934 3.716511 1.399113 22 C 5.973059 4.402208 3.771730 2.451989 2.418992 23 C 6.320148 5.196339 4.265709 1.433971 2.792210 24 C 5.542403 4.933602 3.763195 2.452127 2.418944 25 C 4.161034 3.753895 2.487157 3.717376 1.398332 26 C 3.869692 6.254446 5.761918 10.288469 6.767374 27 C 4.877305 7.243274 6.561742 10.530403 7.377855 28 C 6.126844 8.530637 7.910407 11.866038 8.755175 29 C 6.576016 8.989332 8.553947 12.910113 9.549253 30 C 5.870146 8.219075 7.962906 12.722884 9.093101 31 C 4.531452 6.861630 6.611897 11.479258 7.764560 32 H 6.785583 7.984380 7.082525 8.880059 7.163524 33 H 5.739864 7.647337 7.230515 11.274031 8.085460 34 H 2.440659 4.189975 3.175374 7.094619 3.780764 35 H 2.120350 4.267116 4.331993 9.797959 5.703131 36 H 3.489489 1.079293 2.205142 6.597054 2.932776 37 H 4.820228 2.742042 2.723898 4.581613 2.158308 38 H 6.858798 5.066157 4.644141 2.672955 3.401453 39 H 6.184491 5.870670 4.631903 2.673274 3.401499 40 H 3.784557 4.022153 2.686845 4.590155 2.148075 41 H 4.899755 7.145564 6.290582 9.775108 6.920355 42 H 7.639174 10.054602 9.629475 13.928076 10.619052 43 H 6.510920 8.775420 8.659515 13.611457 9.864676 44 H 3.387604 5.160686 5.010459 9.858859 6.122946 45 H 2.569559 3.956094 3.547200 8.105889 4.479182 46 H 2.769334 4.791488 4.198205 8.597383 5.102188 47 H 2.685136 4.464763 4.392195 9.447955 5.588136 48 H 3.436934 5.698762 5.407210 10.257770 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398246 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031843 9.070851 9.025875 7.925273 6.718624 27 C 8.702390 9.609315 9.366043 8.152001 7.069655 28 C 10.082494 10.990730 10.724957 9.489964 8.430673 29 C 10.839082 11.846273 11.706738 10.527125 9.387305 30 C 10.316606 11.422702 11.445216 10.360544 9.133043 31 C 8.963086 10.091955 10.173946 9.140530 7.882386 32 H 7.931671 8.370179 8.093304 7.335363 6.839643 33 H 9.088205 10.046327 10.106901 9.216631 8.168151 34 H 5.105149 5.995834 5.839328 4.726831 3.539161 35 H 6.797044 8.065452 8.393850 7.543035 6.170830 36 H 2.929243 4.246303 5.260326 5.271268 4.275218 37 H 1.083875 2.131766 3.383449 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263803 9.056483 8.681600 7.414650 6.433202 42 H 11.915797 12.912249 12.744331 11.544290 10.425922 43 H 11.040879 12.199057 12.305144 11.267148 10.007157 44 H 7.076835 8.229045 8.540001 7.772003 6.543512 45 H 5.409909 6.503099 6.797988 6.086285 4.904956 46 H 6.455309 7.445008 7.325331 6.172290 4.940631 47 H 6.782592 7.941469 8.097249 7.135666 5.821615 48 H 7.837347 8.942424 8.944948 7.838016 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626445 5.613641 6.430628 7.190512 7.201464 33 H 3.165401 3.688437 4.093093 4.082733 3.605981 34 H 3.200433 3.617304 4.999648 5.880575 5.636123 35 H 2.762654 4.037381 4.989132 5.046227 4.094195 36 H 7.308990 8.318928 9.601063 10.029745 9.215666 37 H 8.331537 9.142561 10.508430 11.151100 10.504467 38 H 10.046139 10.630353 12.013518 12.839027 12.368972 39 H 8.149246 8.192022 9.477454 10.607187 10.581986 40 H 5.905035 6.139425 7.478387 8.484709 8.322887 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739868 3.987927 4.920293 4.975405 4.040115 45 H 3.460998 4.488560 5.708035 6.129168 5.423412 46 H 3.319641 3.649071 4.727866 5.433606 5.217416 47 H 4.007885 4.724291 5.633907 5.957105 5.405103 48 H 2.671975 3.194761 3.927396 4.236597 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.467004 0.000000 33 H 3.108931 4.161382 0.000000 34 H 4.434602 5.023386 4.980945 0.000000 35 H 2.827893 7.126654 4.780294 3.483905 0.000000 36 H 7.860891 8.795261 8.574517 5.230619 5.211473 37 H 9.129040 8.392770 9.261669 5.632931 6.806443 38 H 11.022801 9.122845 10.880875 7.018036 8.931546 39 H 9.437777 7.381924 9.493273 5.012862 8.081818 40 H 7.130797 6.479117 7.590521 2.756873 5.632940 41 H 3.363414 5.279395 4.251552 3.182733 4.521268 42 H 3.383811 7.968902 4.847082 6.933351 6.052406 43 H 2.132495 7.987261 4.103353 6.554123 4.562694 44 H 2.799968 5.158770 2.678052 3.644731 2.561354 45 H 4.098925 4.602296 3.784090 2.559291 3.028750 46 H 4.242242 7.414974 6.258860 2.653850 3.060114 47 H 4.428869 8.596076 6.840315 3.882049 2.514177 48 H 3.069539 7.888006 5.750280 3.754833 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708607 2.455982 0.000000 39 H 6.282679 4.951696 4.298185 0.000000 40 H 4.744355 4.292295 4.950949 2.470224 0.000000 41 H 8.221513 8.815247 10.099882 7.352042 5.457010 42 H 11.091014 12.233356 13.910192 11.583345 9.503070 43 H 9.723150 11.144925 13.113455 11.541422 9.239381 44 H 6.056344 7.087385 9.032883 8.286881 6.107841 45 H 4.864558 5.513108 7.318927 6.656168 4.598770 46 H 5.799045 6.885504 8.468985 6.399551 4.061856 47 H 5.351732 6.963024 8.869596 7.555350 5.164367 48 H 6.691927 8.110877 9.929652 8.105665 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478696 5.974509 4.513817 0.000000 45 H 4.571397 7.186928 6.069465 1.770137 0.000000 46 H 3.490847 6.387330 6.050782 4.763309 4.411523 47 H 4.893552 6.870222 5.983305 4.909191 4.829082 48 H 3.557939 5.131664 4.545016 4.417850 4.744983 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off 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 0.0724520 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 3121.4534296062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000025 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3511 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000227 0.000000771 0.000000362 2 9 0.000000379 0.000001128 0.000000613 3 9 -0.000000244 0.000000366 -0.000000141 4 8 -0.000000076 -0.000000128 -0.000000208 5 7 0.000000567 0.000000093 0.000000071 6 7 0.000001132 -0.000000802 0.000000801 7 7 0.000000711 -0.000000619 0.000000496 8 7 -0.000000233 0.000000097 0.000000046 9 7 -0.000000572 -0.000002127 -0.000001181 10 6 0.000000792 -0.000000748 -0.000000129 11 6 0.000001277 0.000000243 0.000000523 12 6 0.000000305 -0.000000148 0.000000415 13 6 -0.000000025 0.000000364 0.000000185 14 6 -0.000000176 0.000000604 0.000000061 15 6 -0.000000613 0.000000904 -0.000000043 16 6 0.000000166 0.000000322 0.000000129 17 6 -0.000000028 0.000000278 -0.000000003 18 6 -0.000000134 -0.000000081 -0.000000196 19 6 -0.000000142 -0.000001868 -0.000000745 20 6 -0.000000249 -0.000000462 -0.000000329 21 6 -0.000000167 -0.000000642 -0.000000505 22 6 -0.000000301 -0.000001082 -0.000000454 23 6 -0.000000434 -0.000001326 -0.000000721 24 6 -0.000000434 -0.000001110 -0.000000978 25 6 -0.000000495 -0.000000655 -0.000000589 26 6 0.000000067 0.000000548 0.000000285 27 6 -0.000000005 0.000000387 -0.000000134 28 6 -0.000000441 0.000000659 0.000000307 29 6 0.000000026 0.000000909 0.000000334 30 6 0.000000237 0.000001120 0.000000434 31 6 0.000000006 0.000000982 0.000000512 32 1 0.000000929 -0.000001160 0.000000165 33 1 0.000000931 0.000000170 0.000000762 34 1 -0.000000245 -0.000000130 -0.000000131 35 1 -0.000000010 0.000000971 0.000000354 36 1 -0.000000049 0.000000224 0.000000056 37 1 0.000000078 -0.000000562 -0.000000159 38 1 -0.000000065 -0.000001271 -0.000000485 39 1 -0.000000614 -0.000001369 -0.000000934 40 1 -0.000000526 -0.000000621 -0.000000537 41 1 -0.000000284 0.000000093 -0.000000142 42 1 -0.000000068 0.000001098 0.000000426 43 1 0.000000262 0.000001422 0.000000748 44 1 0.000000638 0.000000476 0.000000568 45 1 0.000000497 0.000000098 0.000000440 46 1 -0.000000739 0.000000532 -0.000000261 47 1 -0.000000763 0.000001044 -0.000000067 48 1 -0.000000640 0.000001008 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000098 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 16 100 DE= -1.73D-11 DEPred=-7.66D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00251 0.00306 0.00427 0.00701 Eigenvalues --- 0.00862 0.01024 0.01451 0.01598 0.01648 Eigenvalues --- 0.01824 0.01918 0.02047 0.02124 0.02129 Eigenvalues --- 0.02177 0.02190 0.02218 0.02224 0.02233 Eigenvalues --- 0.02237 0.02240 0.02263 0.02265 0.02272 Eigenvalues --- 0.02296 0.02296 0.02311 0.02359 0.02511 Eigenvalues --- 0.02534 0.02565 0.02928 0.03246 0.04414 Eigenvalues --- 0.04736 0.04964 0.05203 0.05477 0.05525 Eigenvalues --- 0.05618 0.06022 0.06751 0.06949 0.07297 Eigenvalues --- 0.07388 0.08449 0.08555 0.09550 0.12757 Eigenvalues --- 0.15265 0.15721 0.15848 0.15969 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16014 Eigenvalues --- 0.16023 0.16087 0.16262 0.17313 0.17582 Eigenvalues --- 0.18818 0.19467 0.21347 0.22022 0.22241 Eigenvalues --- 0.22701 0.23095 0.23325 0.23428 0.23714 Eigenvalues --- 0.24140 0.24585 0.24852 0.24993 0.25000 Eigenvalues --- 0.25219 0.25743 0.25848 0.26207 0.27362 Eigenvalues --- 0.28207 0.29573 0.29928 0.30261 0.31477 Eigenvalues --- 0.32297 0.33110 0.34130 0.34564 0.34650 Eigenvalues --- 0.34721 0.34872 0.34963 0.35159 0.35511 Eigenvalues --- 0.35539 0.35573 0.35599 0.35633 0.35657 Eigenvalues --- 0.35815 0.35971 0.36035 0.36332 0.36416 Eigenvalues --- 0.38789 0.40611 0.40844 0.42649 0.42766 Eigenvalues --- 0.43377 0.43735 0.46090 0.46292 0.46969 Eigenvalues --- 0.47129 0.47297 0.47581 0.47864 0.47962 Eigenvalues --- 0.48570 0.48748 0.50276 0.51221 0.52350 Eigenvalues --- 0.52883 0.53227 0.54032 0.56597 0.60073 Eigenvalues --- 0.65276 0.67239 1.30456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.40720357D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41239778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18718 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 -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 0.000293 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.572194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926426 6.673652 2 9 0 -1.989254 10.819226 2.821693 3 9 0 2.367746 9.376056 -0.054745 4 8 0 1.084467 8.418393 4.470007 5 7 0 1.125845 11.197517 5.089240 6 7 0 2.143295 10.918500 5.935523 7 7 0 2.702124 12.623087 4.566763 8 7 0 -0.492351 7.381526 6.489992 9 7 0 3.769312 4.254677 11.990095 10 6 0 3.060308 11.796622 5.583554 11 6 0 1.480215 12.213077 4.284109 12 6 0 -0.101812 10.427953 5.115923 13 6 0 -0.055076 9.191355 4.179727 14 6 0 -1.351195 8.339276 4.373898 15 6 0 -1.368977 7.117946 3.443990 16 6 0 -1.478356 7.879582 5.803365 17 6 0 -2.193858 7.228663 8.034167 18 6 0 -0.874542 7.012730 7.765498 19 6 0 2.985392 4.722485 11.278612 20 6 0 0.121012 6.429808 8.682270 21 6 0 -0.114487 6.371314 10.060181 22 6 0 0.818196 5.809998 10.914152 23 6 0 2.013885 5.301833 10.397247 24 6 0 2.264424 5.361887 9.023773 25 6 0 1.322489 5.922380 8.177984 26 6 0 0.069849 9.649356 2.730013 27 6 0 1.179019 9.294907 1.966264 28 6 0 1.283485 9.734323 0.658424 29 6 0 0.320696 10.524806 0.057914 30 6 0 -0.791105 10.885660 0.808387 31 6 0 -0.892894 10.445728 2.114708 32 1 0 4.018863 11.848004 6.080768 33 1 0 0.825153 12.618372 3.526588 34 1 0 0.912723 7.973414 5.322993 35 1 0 -2.207692 8.974801 4.140701 36 1 0 -2.744127 7.002866 8.934775 37 1 0 -1.027587 6.782061 10.475293 38 1 0 0.628845 5.770759 11.980398 39 1 0 3.191706 4.967718 8.624617 40 1 0 1.511263 5.963575 7.112539 41 1 0 1.954029 8.677462 2.398991 42 1 0 0.441068 10.847316 -0.969032 43 1 0 -1.579569 11.502617 0.394534 44 1 0 -0.929743 11.081047 4.841414 45 1 0 -0.239980 10.104687 6.146913 46 1 0 -0.486855 6.499192 3.616892 47 1 0 -2.259965 6.514122 3.627464 48 1 0 -1.377276 7.427898 2.397740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917687 0.000000 3 F 8.714960 5.416649 0.000000 4 O 4.647828 4.234229 4.799719 0.000000 5 N 5.482019 3.871526 5.596483 2.847576 0.000000 6 N 5.977102 5.175302 6.189735 3.085351 1.352497 7 N 7.665653 5.320546 5.658034 4.506176 2.188581 8 N 2.551363 5.245467 7.415652 2.764379 4.375209 9 N 9.342027 12.661515 13.163247 9.005367 10.139662 10 C 7.254568 5.837915 6.174885 4.068951 2.084567 11 C 6.630356 4.014810 5.259473 3.819790 1.343568 12 C 4.117891 2.996502 5.825892 2.421321 1.449167 13 C 4.045197 2.869715 4.882103 1.407228 2.499294 14 C 2.847111 2.994430 5.875229 2.438841 3.849284 15 C 3.697776 3.804138 5.594936 2.960280 5.057062 16 C 1.734572 4.218162 7.165849 2.938745 4.277912 17 C 1.718390 6.332763 9.531528 4.986593 5.953556 18 C 2.540040 6.338233 8.789422 4.083365 5.355030 19 C 8.187416 11.551486 12.267119 7.976864 9.148349 20 C 3.984812 7.620143 9.490186 4.756667 6.053975 21 C 4.699688 8.700252 10.839819 6.072732 7.038531 22 C 6.072294 9.922804 11.637636 6.957128 7.940379 23 C 6.758201 10.190965 11.223576 6.760839 7.982647 24 C 6.291557 9.292046 9.926919 5.609930 7.129620 25 C 4.977352 7.977255 8.988786 4.476140 6.116051 26 C 5.273575 2.370001 3.620760 2.360571 3.012952 27 C 6.427569 3.618461 2.346089 2.654420 3.657285 28 C 7.590279 4.070328 1.346324 4.037257 4.668824 29 C 7.835907 3.614004 2.350049 4.948422 5.139556 30 C 6.923960 2.343795 3.605862 4.797149 4.700814 31 C 5.610600 1.356958 4.059864 3.683406 3.672647 32 H 8.042846 6.912122 6.817715 4.792438 3.126630 33 H 6.810498 3.413897 5.071307 4.312436 2.133337 34 H 4.118831 4.772486 5.744960 0.977286 3.239584 35 H 2.847528 2.278025 6.220724 3.355047 4.117361 36 H 2.453644 7.245978 10.610124 6.049463 6.881854 37 H 4.423396 8.706382 11.363925 6.572809 7.289931 38 H 6.768921 10.780693 12.683320 7.976436 8.785487 39 H 7.115221 9.734291 9.769528 5.797275 7.455003 40 H 4.919302 7.364939 7.984269 3.631978 5.624628 41 H 6.569809 4.507250 2.584573 2.261053 3.778095 42 H 8.867510 4.502982 2.590871 5.991392 6.106899 43 H 7.360182 2.554597 4.506153 5.763593 5.427027 44 H 4.183824 2.295732 6.144331 3.359273 2.073747 45 H 3.538279 3.824606 6.766957 2.722088 2.044121 46 H 4.193678 4.642438 5.468639 2.623012 5.181010 47 H 3.433590 4.388219 6.570011 3.939715 5.961098 48 H 4.592875 3.472083 4.882130 3.366831 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.445701 6.432530 0.000000 9 N 9.149225 11.237216 7.628242 0.000000 10 C 1.317533 1.358382 5.738997 9.921058 0.000000 11 C 2.200630 1.319493 5.665759 11.311866 2.087746 12 C 2.439854 3.603089 3.364714 10.017443 3.477202 13 C 3.301315 4.419132 2.967157 9.999929 4.296948 14 C 4.615467 5.900646 2.476440 10.045396 5.733922 15 C 5.743518 6.938375 3.180578 10.374788 6.788689 16 C 4.729571 6.442549 1.300663 8.885583 5.999249 17 C 6.068781 8.068044 2.302818 7.749410 7.380922 18 C 5.264142 7.382449 1.381664 6.857073 6.567309 19 C 8.224861 10.370568 6.488149 1.157403 9.082000 20 C 5.637607 7.871229 2.467400 5.383585 6.858877 21 C 6.541199 8.786103 3.729552 4.825827 7.717090 22 C 7.255304 9.500353 4.874466 3.505104 8.323581 23 C 7.174307 9.384507 5.086549 2.591374 8.151621 24 C 6.358295 8.531210 4.254267 3.505662 7.339915 25 C 5.537470 7.735877 2.876120 4.827045 6.652654 26 C 4.023083 4.375568 4.426801 11.337446 4.657927 27 C 4.395555 4.489903 5.188316 11.514804 4.783578 28 C 5.476251 5.062866 6.534251 12.830145 5.627352 29 C 6.166291 5.513955 7.205059 13.913461 6.297276 30 C 5.907563 5.417258 6.681979 13.776716 6.202052 31 C 4.903120 4.865965 5.356574 12.553427 5.430065 32 H 2.098291 2.150992 6.361441 9.625020 1.081060 33 H 3.229556 2.145928 6.159719 12.257667 3.146792 34 H 3.250082 5.039177 1.920013 8.151033 4.392828 35 H 5.092194 6.131705 3.316639 10.936961 6.147871 36 H 6.943673 8.962592 3.345271 7.701455 8.240281 37 H 6.911884 9.107088 4.065521 5.629612 8.110846 38 H 8.082903 10.306060 5.830627 3.487281 9.118260 39 H 6.613789 8.678165 4.894422 3.488337 7.476581 40 H 5.131873 7.228293 2.532315 5.640006 6.225896 41 H 4.191078 4.563643 4.939687 10.716601 4.592870 42 H 7.111647 6.237849 8.277682 14.915732 7.120252 43 H 6.701005 6.082421 7.437745 14.683330 6.967125 44 H 3.266047 3.955222 4.073768 10.944592 4.121083 45 H 2.527247 4.182725 2.756266 9.189114 3.751256 46 H 5.641279 6.969500 3.005536 9.657294 6.671798 47 H 6.641866 7.926163 3.474323 10.554187 7.748316 48 H 6.090536 6.952421 4.187096 11.338869 6.994806 11 12 13 14 15 11 C 0.000000 12 C 2.526142 0.000000 13 C 3.390990 1.551716 0.000000 14 C 4.799092 2.544431 1.563223 0.000000 15 C 5.897800 3.918828 2.562551 1.535152 0.000000 16 C 5.462642 2.976851 2.526396 1.506938 2.481673 17 C 7.239208 4.809184 4.825273 3.916773 4.665020 18 C 6.686446 4.391025 4.275007 3.672856 4.350973 19 C 10.358456 8.947733 8.922411 8.919767 9.277934 20 C 7.391715 5.362242 5.284889 4.937158 5.489370 21 C 8.368529 6.395480 6.521956 6.142974 6.775337 22 C 9.240950 7.469363 7.586084 7.340192 7.892894 23 C 9.242324 7.658045 7.620141 7.538604 7.942909 24 C 8.367688 6.821685 6.596188 6.599915 6.886169 25 C 7.400001 5.630723 5.345086 5.240328 5.575309 26 C 3.313157 2.515601 1.525464 2.537328 2.998002 27 C 3.738829 3.583947 2.536362 3.621038 3.662665 28 C 4.396421 4.719054 3.806065 4.763659 4.651920 29 C 4.696324 5.076549 4.348406 5.118542 5.091875 30 C 4.359079 4.386284 3.844260 4.417085 4.634221 31 C 3.668987 3.103775 2.557282 3.122679 3.614938 32 H 3.131453 4.464015 5.221946 6.637929 7.639035 33 H 1.080374 2.860627 3.598032 4.874945 5.922475 34 H 4.401826 2.664005 1.930564 2.481927 3.077114 35 H 4.909955 2.738145 2.163833 1.091724 2.153314 36 H 8.162111 5.770327 5.884808 4.952559 5.661537 37 H 8.609051 6.547704 6.810626 6.305288 7.047595 38 H 10.072793 8.327324 8.545098 8.269019 8.869976 39 H 8.617682 7.278211 6.938138 7.076296 7.229261 40 H 6.859829 5.149675 4.633937 4.619283 4.804853 41 H 4.034692 3.830460 2.733424 3.865117 3.816605 42 H 5.526357 6.123501 5.431214 6.168417 6.054686 43 H 4.999583 5.062627 4.689744 5.088637 5.344985 44 H 2.720291 1.089660 2.184905 2.813095 4.225150 45 H 3.297639 1.089280 2.176738 2.737710 4.183425 46 H 6.079722 4.222619 2.784055 2.169343 1.091279 47 H 6.848228 4.710755 3.511995 2.171224 1.091846 48 H 5.884011 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737612 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027138 2.500933 3.716512 1.399113 22 C 5.973063 4.402204 3.771730 2.451989 2.418993 23 C 6.320150 5.196338 4.265710 1.433971 2.792211 24 C 5.542402 4.933604 3.763196 2.452127 2.418945 25 C 4.161032 3.753899 2.487157 3.717376 1.398332 26 C 3.869693 6.254452 5.761925 10.288488 6.767383 27 C 4.877307 7.243280 6.561750 10.530425 7.377867 28 C 6.126846 8.530641 7.910414 11.866061 8.755186 29 C 6.576017 8.989335 8.553953 12.910135 9.549262 30 C 5.870146 8.219078 7.962910 12.722903 9.093108 31 C 4.531453 6.861634 6.611902 11.479275 7.764567 32 H 6.785627 7.984483 7.082626 8.880240 7.163651 33 H 5.739860 7.647330 7.230528 11.274109 8.085493 34 H 2.440660 4.189984 3.175383 7.094638 3.780776 35 H 2.120350 4.267115 4.331993 9.797963 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820234 2.742032 2.723898 4.581613 2.158308 38 H 6.858803 5.066150 4.644141 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673275 3.401499 40 H 3.784553 4.022160 2.686847 4.590155 2.148075 41 H 4.899759 7.145571 6.290591 9.775133 6.920368 42 H 7.639175 10.054605 9.629480 13.928099 10.619061 43 H 6.510920 8.775422 8.659519 13.611474 9.864682 44 H 3.387581 5.160671 5.010441 9.858860 6.122932 45 H 2.569570 3.956119 3.547208 8.105891 4.479184 46 H 2.769334 4.791483 4.198208 8.597392 5.102193 47 H 2.685133 4.464748 4.392190 9.447952 5.588133 48 H 3.436934 5.698755 5.407211 10.257778 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031867 9.070877 9.025891 7.925273 6.718619 27 C 8.702416 9.609344 9.366062 8.152005 7.069653 28 C 10.082519 10.990759 10.724977 9.489969 8.430671 29 C 10.839106 11.846300 11.706756 10.527128 9.387302 30 C 10.316628 11.422726 11.445232 10.360545 9.133038 31 C 8.963108 10.091979 10.173961 9.140529 7.882381 32 H 7.931862 8.370387 8.093471 7.335464 6.839720 33 H 9.088261 10.046398 10.106967 9.216676 8.168179 34 H 5.105177 5.995862 5.839345 4.726832 3.539155 35 H 6.797050 8.065458 8.393854 7.543034 6.170827 36 H 2.929232 4.246294 5.260325 5.271272 4.275224 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263831 9.056513 8.681621 7.414655 6.433201 42 H 11.915820 12.912276 12.744349 11.544293 10.425920 43 H 11.040900 12.199080 12.305158 11.267148 10.007152 44 H 7.076847 8.229059 8.539997 7.771977 6.543478 45 H 5.409943 6.503127 6.797989 6.086256 4.904921 46 H 6.455306 7.445008 7.325339 6.172306 4.940648 47 H 6.782575 7.941454 8.097247 7.135678 5.821629 48 H 7.837347 8.942425 8.944956 7.838028 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626395 5.613570 6.430534 7.190414 7.201382 33 H 3.165450 3.688530 4.093187 4.082792 3.605995 34 H 3.200432 3.617304 4.999647 5.880574 5.636122 35 H 2.762654 4.037382 4.989132 5.046227 4.094193 36 H 7.308997 8.318934 9.601067 10.029748 9.215669 37 H 8.331573 9.142597 10.508464 11.151134 10.504500 38 H 10.046174 10.630390 12.013555 12.839063 12.369006 39 H 8.149238 8.192017 9.477450 10.607182 10.581979 40 H 5.905014 6.139406 7.478371 8.484692 8.322869 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739879 3.987940 4.920310 4.975426 4.040136 45 H 3.461000 4.488555 5.708032 6.129173 5.423423 46 H 3.319640 3.649073 4.727865 5.433602 5.217410 47 H 4.007886 4.724295 5.633909 5.957104 5.405099 48 H 2.671976 3.194767 3.927399 4.236595 3.850423 31 32 33 34 35 31 C 0.000000 32 H 6.466944 0.000000 33 H 3.108934 4.161381 0.000000 34 H 4.434601 5.023423 4.981002 0.000000 35 H 2.827891 7.126650 4.780261 3.483903 0.000000 36 H 7.860895 8.795381 8.574505 5.230629 5.211471 37 H 9.129074 8.392990 9.261731 5.632967 6.806454 38 H 11.022834 9.123089 10.880958 7.018071 8.931555 39 H 9.437768 7.381984 9.493313 5.012852 8.081814 40 H 7.130777 6.479129 7.590528 2.756842 5.632933 41 H 3.363413 5.279333 4.251660 3.182733 4.521270 42 H 3.383811 7.968794 4.847140 6.933351 6.052405 43 H 2.132495 7.987177 4.103336 6.554122 4.562692 44 H 2.799984 5.158772 2.678021 3.644721 2.561332 45 H 4.098937 4.602312 3.784075 2.559277 3.028765 46 H 4.242237 7.414983 6.258905 2.653852 3.060114 47 H 4.428865 8.596085 6.840322 3.882049 2.514177 48 H 3.069534 7.887988 5.750306 3.754836 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316994 0.000000 38 H 4.708593 2.455981 0.000000 39 H 6.282686 4.951695 4.298186 0.000000 40 H 4.744366 4.292295 4.950948 2.470223 0.000000 41 H 8.221520 8.815284 10.099920 7.352038 5.456992 42 H 11.091016 12.233390 13.910228 11.583341 9.503054 43 H 9.723151 11.144956 13.113487 11.541414 9.239363 44 H 6.056331 7.087415 9.032910 8.286843 6.107786 45 H 4.864588 5.513170 7.318971 6.656121 4.598706 46 H 5.799038 6.885497 8.468981 6.399573 4.061885 47 H 5.351713 6.962996 8.869573 7.555371 5.164399 48 H 6.691917 8.110872 9.929651 8.105682 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478704 5.974532 4.513838 0.000000 45 H 4.571386 7.186933 6.069479 1.770136 0.000000 46 H 3.490853 6.387325 6.050775 4.763297 4.411525 47 H 4.893560 6.870220 5.983298 4.909172 4.829091 48 H 3.557949 5.131662 4.545008 4.417842 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513040625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000030 -0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3347 934. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000055 0.000000754 0.000000148 2 9 0.000000449 0.000001047 0.000000686 3 9 -0.000000435 0.000000426 -0.000000039 4 8 -0.000000050 0.000000020 0.000000171 5 7 0.000000226 -0.000000043 0.000000361 6 7 0.000000791 -0.000000244 0.000000210 7 7 0.000001036 -0.000000619 0.000000859 8 7 -0.000000264 -0.000000119 -0.000000101 9 7 -0.000000594 -0.000001983 -0.000001261 10 6 0.000001286 -0.000000828 0.000000218 11 6 0.000001205 -0.000000236 0.000000350 12 6 0.000000355 -0.000000161 0.000000239 13 6 0.000000039 0.000000673 -0.000000068 14 6 -0.000000306 0.000000509 0.000000275 15 6 -0.000000431 0.000000864 0.000000002 16 6 -0.000000335 0.000000609 0.000000119 17 6 -0.000000219 0.000000177 0.000000006 18 6 0.000000045 0.000000079 -0.000000430 19 6 -0.000000212 -0.000001936 -0.000000734 20 6 -0.000000216 -0.000000605 -0.000000149 21 6 -0.000000046 -0.000000726 -0.000000392 22 6 -0.000000067 -0.000001111 -0.000000622 23 6 -0.000000532 -0.000001210 -0.000000860 24 6 -0.000000548 -0.000001181 -0.000000745 25 6 -0.000000422 -0.000000820 -0.000000516 26 6 -0.000000174 0.000000529 0.000000312 27 6 -0.000000123 0.000000358 0.000000033 28 6 -0.000000095 0.000000536 0.000000156 29 6 -0.000000058 0.000000996 0.000000328 30 6 0.000000211 0.000001116 0.000000480 31 6 0.000000107 0.000000981 0.000000678 32 1 0.000000990 -0.000001096 0.000000168 33 1 0.000000811 0.000000213 0.000000583 34 1 0.000000002 -0.000000260 -0.000000103 35 1 -0.000000139 0.000000906 0.000000343 36 1 -0.000000002 0.000000260 0.000000074 37 1 0.000000048 -0.000000433 -0.000000145 38 1 -0.000000031 -0.000001202 -0.000000501 39 1 -0.000000640 -0.000001351 -0.000000917 40 1 -0.000000549 -0.000000574 -0.000000615 41 1 -0.000000295 0.000000083 -0.000000186 42 1 -0.000000074 0.000001105 0.000000404 43 1 0.000000283 0.000001423 0.000000709 44 1 0.000000571 0.000000565 0.000000532 45 1 0.000000653 -0.000000063 0.000000319 46 1 -0.000000858 0.000000550 -0.000000314 47 1 -0.000000812 0.000000995 -0.000000076 48 1 -0.000000636 0.000001027 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000096 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 16 101 DE= -2.82D-11 DEPred=-4.57D-11 R= 6.17D-01 Trust test= 6.17D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 Eigenvalues --- 0.00233 0.00295 0.00315 0.00426 0.00689 Eigenvalues --- 0.00864 0.01024 0.01441 0.01601 0.01648 Eigenvalues --- 0.01825 0.01916 0.02056 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02219 0.02225 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02271 Eigenvalues --- 0.02295 0.02297 0.02313 0.02358 0.02508 Eigenvalues --- 0.02532 0.02571 0.02931 0.03255 0.04389 Eigenvalues --- 0.04732 0.04951 0.05201 0.05481 0.05531 Eigenvalues --- 0.05621 0.06015 0.06740 0.06947 0.07191 Eigenvalues --- 0.07395 0.08443 0.08557 0.09534 0.12763 Eigenvalues --- 0.15300 0.15701 0.15848 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16013 Eigenvalues --- 0.16022 0.16087 0.16268 0.17307 0.17683 Eigenvalues --- 0.18830 0.19465 0.21311 0.22025 0.22218 Eigenvalues --- 0.22827 0.23184 0.23309 0.23441 0.23752 Eigenvalues --- 0.24138 0.24595 0.24851 0.24994 0.25001 Eigenvalues --- 0.25230 0.25739 0.25841 0.26238 0.27175 Eigenvalues --- 0.28150 0.29554 0.29887 0.30262 0.31630 Eigenvalues --- 0.32272 0.33126 0.34110 0.34572 0.34653 Eigenvalues --- 0.34717 0.34899 0.34962 0.35172 0.35515 Eigenvalues --- 0.35541 0.35572 0.35598 0.35639 0.35659 Eigenvalues --- 0.35817 0.35993 0.36036 0.36333 0.36436 Eigenvalues --- 0.38739 0.40625 0.40985 0.42658 0.42762 Eigenvalues --- 0.43343 0.43720 0.46100 0.46322 0.46951 Eigenvalues --- 0.47126 0.47294 0.47560 0.47899 0.48008 Eigenvalues --- 0.48552 0.48733 0.50314 0.51295 0.52385 Eigenvalues --- 0.52905 0.53272 0.54027 0.56567 0.60044 Eigenvalues --- 0.65197 0.67316 1.30521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.08500059D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33491192D-03 Quartic linear search produced a step of -0.29925. Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18718 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 0.00000 1.92680 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 -0.00000 -0.00000 -0.00000 1.91524 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 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2.09320 A58 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 -0.00000 0.00000 0.00000 2.14054 A75 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 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-0.00000 0.00428 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 -0.00000 0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 -0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.931316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926438 6.673655 2 9 0 -1.989256 10.819221 2.821691 3 9 0 2.367752 9.376062 -0.054740 4 8 0 1.084468 8.418399 4.470012 5 7 0 1.125837 11.197520 5.089243 6 7 0 2.143279 10.918510 5.935539 7 7 0 2.702123 12.623082 4.566768 8 7 0 -0.492353 7.381519 6.489987 9 7 0 3.769317 4.254676 11.990085 10 6 0 3.060296 11.796627 5.583570 11 6 0 1.480217 12.213071 4.284105 12 6 0 -0.101820 10.427954 5.115922 13 6 0 -0.055078 9.191356 4.179727 14 6 0 -1.351195 8.339272 4.373896 15 6 0 -1.368970 7.117941 3.443989 16 6 0 -1.478358 7.879581 5.803363 17 6 0 -2.193856 7.228675 8.034170 18 6 0 -0.874542 7.012731 7.765496 19 6 0 2.985395 4.722482 11.278604 20 6 0 0.121012 6.429807 8.682267 21 6 0 -0.114477 6.371330 10.060180 22 6 0 0.818208 5.810014 10.914150 23 6 0 2.013887 5.301831 10.397240 24 6 0 2.264415 5.361867 9.023764 25 6 0 1.322479 5.922360 8.177977 26 6 0 0.069849 9.649356 2.730015 27 6 0 1.179021 9.294909 1.966267 28 6 0 1.283488 9.734326 0.658427 29 6 0 0.320699 10.524808 0.057917 30 6 0 -0.791104 10.885659 0.808387 31 6 0 -0.892894 10.445727 2.114708 32 1 0 4.018847 11.848012 6.080793 33 1 0 0.825162 12.618359 3.526574 34 1 0 0.912723 7.973414 5.322995 35 1 0 -2.207694 8.974794 4.140695 36 1 0 -2.744122 7.002885 8.934781 37 1 0 -1.027569 6.782093 10.475295 38 1 0 0.628866 5.770789 11.980398 39 1 0 3.191690 4.967683 8.624604 40 1 0 1.511245 5.963543 7.112529 41 1 0 1.954031 8.677465 2.398995 42 1 0 0.441072 10.847318 -0.969029 43 1 0 -1.579569 11.502615 0.394533 44 1 0 -0.929752 11.081047 4.841410 45 1 0 -0.239989 10.104688 6.146912 46 1 0 -0.486848 6.499189 3.616896 47 1 0 -2.259957 6.514114 3.627461 48 1 0 -1.377266 7.427891 2.397739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917679 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647825 4.234228 4.799720 0.000000 5 N 5.482005 3.871525 5.596483 2.847573 0.000000 6 N 5.977083 5.175302 6.189747 3.085354 1.352498 7 N 7.665639 5.320550 5.658028 4.506166 2.188581 8 N 2.551363 5.245466 7.415649 2.764378 4.375213 9 N 9.342028 12.661511 13.163236 9.005360 10.139659 10 C 7.254551 5.837918 6.174892 4.068948 2.084568 11 C 6.630345 4.014812 5.259460 3.819779 1.343568 12 C 4.117878 2.996499 5.825891 2.421320 1.449167 13 C 4.045191 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994430 5.875229 2.438843 3.849284 15 C 3.697785 3.804140 5.594935 2.960281 5.057062 16 C 1.734572 4.218159 7.165848 2.938745 4.277910 17 C 1.718390 6.332757 9.531526 4.986589 5.953543 18 C 2.540040 6.338230 8.789419 4.083361 5.355026 19 C 8.187417 11.551483 12.267109 7.976857 9.148347 20 C 3.984813 7.620141 9.490182 4.756662 6.053972 21 C 4.699689 8.700244 10.839810 6.072720 7.038515 22 C 6.072295 9.922797 11.637625 6.957117 7.940364 23 C 6.758201 10.190962 11.223568 6.760832 7.982645 24 C 6.291556 9.292047 9.926916 5.609930 7.129632 25 C 4.977351 7.977257 8.988786 4.476143 6.116065 26 C 5.273571 2.370001 3.620760 2.360572 3.012952 27 C 6.427567 3.618460 2.346089 2.654421 3.657285 28 C 7.590277 4.070327 1.346324 4.037258 4.668824 29 C 7.835904 3.614004 2.350049 4.948423 5.139556 30 C 6.923957 2.343795 3.605861 4.797149 4.700813 31 C 5.610595 1.356957 4.059864 3.683406 3.672646 32 H 8.042827 6.912125 6.817729 4.792436 3.126631 33 H 6.810493 3.413900 5.071280 4.312422 2.133337 34 H 4.118829 4.772486 5.744960 0.977286 3.239586 35 H 2.847528 2.278025 6.220723 3.355049 4.117364 36 H 2.453644 7.245972 10.610122 6.049457 6.881838 37 H 4.423397 8.706371 11.363913 6.572794 7.289904 38 H 6.768923 10.780683 12.683306 7.976422 8.785465 39 H 7.115221 9.734295 9.769529 5.797280 7.455025 40 H 4.919300 7.364945 7.984274 3.631990 5.624654 41 H 6.569808 4.507250 2.584573 2.261054 3.778097 42 H 8.867508 4.502982 2.590871 5.991392 6.106899 43 H 7.360178 2.554598 4.506152 5.763594 5.427026 44 H 4.183812 2.295728 6.144330 3.359273 2.073749 45 H 3.538264 3.824603 6.766956 2.722086 2.044120 46 H 4.193687 4.642441 5.468641 2.623014 5.181010 47 H 3.433606 4.388222 6.570010 3.939717 5.961099 48 H 4.592883 3.472087 4.882128 3.366831 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445703 6.432530 0.000000 9 N 9.149220 11.237204 7.628240 0.000000 10 C 1.317532 1.358382 5.738997 9.921047 0.000000 11 C 2.200629 1.319493 5.665761 11.311859 2.087747 12 C 2.439854 3.603090 3.364720 10.017443 3.477203 13 C 3.301319 4.419129 2.967157 9.999925 4.296948 14 C 4.615468 5.900646 2.476438 10.045392 5.733923 15 C 5.743521 6.938372 3.180571 10.374778 6.788689 16 C 4.729568 6.442545 1.300663 8.885582 5.999245 17 C 6.068762 8.068030 2.302818 7.749411 7.380904 18 C 5.264133 7.382441 1.381664 6.857073 6.567299 19 C 8.224857 10.370557 6.488147 1.157403 9.081990 20 C 5.637600 7.871221 2.467400 5.383585 6.858868 21 C 6.541175 8.786080 3.729550 4.825828 7.717063 22 C 7.255282 9.500331 4.874465 3.505105 8.323555 23 C 7.174302 9.384498 5.086548 2.591374 8.151612 24 C 6.358309 8.531216 4.254267 3.505662 7.339925 25 C 5.537486 7.735885 2.876120 4.827045 6.652666 26 C 4.023089 4.375566 4.426799 11.337440 4.657932 27 C 4.395565 4.489898 5.188314 11.514796 4.783584 28 C 5.476261 5.062861 6.534249 12.830135 5.627359 29 C 6.166299 5.513953 7.205058 13.913452 6.297282 30 C 5.907568 5.417259 6.681978 13.776710 6.202057 31 C 4.903124 4.865966 5.356573 12.553422 5.430069 32 H 2.098292 2.150992 6.361441 9.625007 1.081060 33 H 3.229555 2.145928 6.159721 12.257661 3.146792 34 H 3.250088 5.039171 1.920013 8.151026 4.392827 35 H 5.092196 6.131709 3.316639 10.936960 6.147874 36 H 6.943649 8.962574 3.345271 7.701456 8.240257 37 H 6.911845 9.107054 4.065519 5.629613 8.110805 38 H 8.082871 10.306028 5.830625 3.487281 9.118222 39 H 6.613818 8.678182 4.894422 3.488337 7.476605 40 H 5.131907 7.228316 2.532315 5.640006 6.225925 41 H 4.191090 4.563636 4.939685 10.716592 4.592876 42 H 7.111655 6.237848 8.277680 14.915723 7.120259 43 H 6.701009 6.082424 7.437744 14.683325 6.967130 44 H 3.266046 3.955227 4.073774 10.944594 4.121085 45 H 2.527242 4.182725 2.756273 9.189116 3.751253 46 H 5.641283 6.969495 3.005527 9.657281 6.671798 47 H 6.641868 7.926161 3.474316 10.554179 7.748316 48 H 6.090540 6.952417 4.187089 11.338858 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390986 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897796 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976849 2.526395 1.506938 2.481673 17 C 7.239198 4.809175 4.825268 3.916772 4.665024 18 C 6.686441 4.391023 4.275005 3.672855 4.350971 19 C 10.358450 8.947734 8.922407 8.919763 9.277925 20 C 7.391712 5.362243 5.284887 4.937157 5.489365 21 C 8.368513 6.395470 6.521947 6.142971 6.775335 22 C 9.240935 7.469355 7.586076 7.340189 7.892890 23 C 9.242319 7.658046 7.620137 7.538601 7.942901 24 C 8.367695 6.821695 6.596190 6.599913 6.886157 25 C 7.400010 5.630735 5.345090 5.240327 5.575297 26 C 3.313151 2.515600 1.525463 2.537328 2.998003 27 C 3.738818 3.583947 2.536361 3.621037 3.662664 28 C 4.396410 4.719053 3.806065 4.763658 4.651920 29 C 4.696316 5.076547 4.348405 5.118542 5.091877 30 C 4.359075 4.386282 3.844260 4.417085 4.634223 31 C 3.668984 3.103773 2.557282 3.122679 3.614940 32 H 3.131453 4.464016 5.221948 6.637930 7.639036 33 H 1.080374 2.860629 3.598025 4.874944 5.922469 34 H 4.401821 2.664009 1.930565 2.481928 3.077112 35 H 4.909958 2.738147 2.163835 1.091724 2.153313 36 H 8.162098 5.770314 5.884802 4.952559 5.661543 37 H 8.609026 6.547685 6.810614 6.305285 7.047596 38 H 10.072771 8.327311 8.545087 8.269015 8.869973 39 H 8.617698 7.278229 6.938144 7.076294 7.229246 40 H 6.859850 5.149697 4.633948 4.619282 4.804837 41 H 4.034681 3.830461 2.733424 3.865117 3.816603 42 H 5.526348 6.123499 5.431213 6.168417 6.054688 43 H 4.999581 5.062624 4.689743 5.088637 5.344988 44 H 2.720297 1.089660 2.184905 2.813097 4.225151 45 H 3.297641 1.089280 2.176737 2.737711 4.183425 46 H 6.079717 4.222620 2.784056 2.169344 1.091279 47 H 6.848225 4.710755 3.511996 2.171224 1.091846 48 H 5.884006 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500934 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452127 2.418944 25 C 4.161032 3.753898 2.487157 3.717376 1.398332 26 C 3.869692 6.254448 5.761921 10.288483 6.767380 27 C 4.877306 7.243277 6.561746 10.530418 7.377863 28 C 6.126845 8.530638 7.910411 11.866053 8.755182 29 C 6.576015 8.989332 8.553950 12.910128 9.549258 30 C 5.870145 8.219074 7.962907 12.722898 9.093105 31 C 4.531451 6.861629 6.611899 11.479270 7.764564 32 H 6.785622 7.984462 7.082614 8.880227 7.163640 33 H 5.739860 7.647325 7.230527 11.274105 8.085492 34 H 2.440660 4.189980 3.175380 7.094632 3.780772 35 H 2.120350 4.267114 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184489 5.870673 4.631904 2.673274 3.401499 40 H 3.784553 4.022158 2.686846 4.590155 2.148075 41 H 4.899758 7.145568 6.290588 9.775124 6.920364 42 H 7.639173 10.054602 9.629477 13.928091 10.619057 43 H 6.510918 8.775418 8.659516 13.611469 9.864679 44 H 3.387581 5.160663 5.010441 9.858863 6.122934 45 H 2.569569 3.956108 3.547206 8.105893 4.479186 46 H 2.769334 4.791486 4.198204 8.597379 5.102186 47 H 2.685135 4.464757 4.392190 9.447945 5.588130 48 H 3.436934 5.698759 5.407208 10.257768 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031859 9.070868 9.025886 7.925274 6.718621 27 C 8.702406 9.609333 9.366055 8.152004 7.069654 28 C 10.082510 10.990748 10.724970 9.489967 8.430672 29 C 10.839097 11.846290 11.706750 10.527127 9.387303 30 C 10.316620 11.422718 11.445227 10.360545 9.133040 31 C 8.963100 10.091971 10.173957 9.140530 7.882382 32 H 7.931830 8.370355 8.093459 7.335475 6.839732 33 H 9.088250 10.046387 10.106964 9.216682 8.168186 34 H 5.105167 5.995852 5.839339 4.726831 3.539158 35 H 6.797050 8.065457 8.393853 7.543034 6.170827 36 H 2.929235 4.246297 5.260325 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263821 9.056502 8.681614 7.414654 6.433202 42 H 11.915812 12.912266 12.744343 11.544292 10.425920 43 H 11.040893 12.199073 12.305154 11.267148 10.007153 44 H 7.076840 8.229053 8.540000 7.771989 6.543490 45 H 5.409934 6.503120 6.797992 6.086269 4.904936 46 H 6.455302 7.445002 7.325327 6.172291 4.940633 47 H 6.782577 7.941454 8.097240 7.135664 5.821616 48 H 7.837344 8.942420 8.944946 7.838016 6.554875 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626401 5.613580 6.430545 7.190425 7.201390 33 H 3.165436 3.688509 4.093162 4.082772 3.605982 34 H 3.200432 3.617304 4.999647 5.880575 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094192 36 H 7.308992 8.318930 9.601064 10.029745 9.215665 37 H 8.331560 9.142584 10.508452 11.151122 10.504488 38 H 10.046162 10.630377 12.013541 12.839050 12.368994 39 H 8.149242 8.192019 9.477452 10.607184 10.581982 40 H 5.905021 6.139413 7.478376 8.484698 8.322875 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920308 4.975423 4.040133 45 H 3.460999 4.488555 5.708031 6.129171 5.423420 46 H 3.319642 3.649074 4.727868 5.433605 5.217414 47 H 4.007886 4.724294 5.633909 5.957104 5.405100 48 H 2.671976 3.194765 3.927399 4.236596 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466950 0.000000 33 H 3.108926 4.161381 0.000000 34 H 4.434602 5.023423 4.980995 0.000000 35 H 2.827891 7.126653 4.780265 3.483905 0.000000 36 H 7.860890 8.795354 8.574499 5.230624 5.211471 37 H 9.129062 8.392943 9.261713 5.632954 6.806452 38 H 11.022823 9.123045 10.880941 7.018058 8.931554 39 H 9.437772 7.382012 9.493325 5.012857 8.081815 40 H 7.130784 6.479161 7.590544 2.756853 5.632933 41 H 3.363414 5.279344 4.251638 3.182733 4.521269 42 H 3.383811 7.968806 4.847119 6.933351 6.052404 43 H 2.132495 7.987185 4.103328 6.554122 4.562691 44 H 2.799981 5.158773 2.678031 3.644725 2.561336 45 H 4.098934 4.602308 3.784080 2.559280 3.028767 46 H 4.242240 7.414984 6.258895 2.653849 3.060114 47 H 4.428867 8.596086 6.840318 3.882047 2.514177 48 H 3.069536 7.887990 5.750297 3.754832 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221517 8.815270 10.099906 7.352040 5.456999 42 H 11.091013 12.233378 13.910215 11.583342 9.503059 43 H 9.723147 11.144945 13.113477 11.541418 9.239368 44 H 6.056321 7.087399 9.032899 8.286861 6.107806 45 H 4.864573 5.513150 7.318958 6.656141 4.598731 46 H 5.799043 6.885496 8.468976 6.399554 4.061865 47 H 5.351725 6.963005 8.869577 7.555353 5.164378 48 H 6.691923 8.110872 9.929647 8.105666 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974529 4.513834 0.000000 45 H 4.571386 7.186930 6.069476 1.770137 0.000000 46 H 3.490853 6.387329 6.050779 4.763299 4.411524 47 H 4.893558 6.870221 5.983301 4.909174 4.829092 48 H 3.557945 5.131663 4.545012 4.417843 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724515 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519302207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2052. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2367 79. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000016 0.000000666 0.000000222 2 9 0.000000347 0.000001101 0.000000648 3 9 -0.000000406 0.000000410 -0.000000056 4 8 -0.000000160 0.000000003 -0.000000086 5 7 0.000000827 -0.000000002 0.000000399 6 7 0.000000672 -0.000000690 0.000000146 7 7 0.000000909 -0.000000387 0.000000418 8 7 -0.000000164 0.000000140 -0.000000046 9 7 -0.000000586 -0.000002043 -0.000001209 10 6 0.000000889 -0.000000897 0.000000362 11 6 0.000000871 -0.000000178 0.000000511 12 6 0.000000511 0.000000181 0.000000382 13 6 0.000000061 0.000000361 0.000000141 14 6 -0.000000129 0.000000660 0.000000208 15 6 -0.000000584 0.000000831 -0.000000070 16 6 -0.000000180 0.000000476 0.000000072 17 6 -0.000000111 0.000000187 0.000000073 18 6 -0.000000145 -0.000000090 -0.000000191 19 6 -0.000000130 -0.000001932 -0.000000706 20 6 -0.000000226 -0.000000524 -0.000000299 21 6 -0.000000096 -0.000000677 -0.000000367 22 6 -0.000000333 -0.000001072 -0.000000504 23 6 -0.000000435 -0.000001277 -0.000000847 24 6 -0.000000448 -0.000001102 -0.000000900 25 6 -0.000000479 -0.000000742 -0.000000569 26 6 -0.000000006 0.000000518 0.000000204 27 6 -0.000000204 0.000000368 0.000000074 28 6 -0.000000129 0.000000566 0.000000061 29 6 -0.000000038 0.000000944 0.000000356 30 6 0.000000139 0.000001140 0.000000565 31 6 0.000000200 0.000000961 0.000000486 32 1 0.000001044 -0.000001150 0.000000181 33 1 0.000000942 0.000000234 0.000000721 34 1 -0.000000201 -0.000000107 -0.000000203 35 1 -0.000000019 0.000000926 0.000000348 36 1 -0.000000041 0.000000226 0.000000061 37 1 0.000000048 -0.000000551 -0.000000164 38 1 -0.000000061 -0.000001291 -0.000000494 39 1 -0.000000597 -0.000001317 -0.000000916 40 1 -0.000000505 -0.000000571 -0.000000565 41 1 -0.000000301 0.000000086 -0.000000152 42 1 -0.000000054 0.000001100 0.000000391 43 1 0.000000281 0.000001429 0.000000727 44 1 0.000000686 0.000000504 0.000000614 45 1 0.000000526 -0.000000030 0.000000320 46 1 -0.000000770 0.000000553 -0.000000267 47 1 -0.000000764 0.000001041 -0.000000071 48 1 -0.000000636 0.000001015 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 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 0.000000417 RMS 0.000000091 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 16 102 DE= -4.55D-12 DEPred=-1.93D-11 R= 2.35D-01 Trust test= 2.35D-01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 Eigenvalues --- 0.00152 0.00242 0.00304 0.00431 0.00733 Eigenvalues --- 0.00860 0.01031 0.01476 0.01587 0.01657 Eigenvalues --- 0.01825 0.01918 0.02043 0.02124 0.02130 Eigenvalues --- 0.02177 0.02190 0.02219 0.02225 0.02233 Eigenvalues --- 0.02238 0.02244 0.02263 0.02265 0.02272 Eigenvalues --- 0.02297 0.02298 0.02310 0.02369 0.02508 Eigenvalues --- 0.02528 0.02572 0.02936 0.03252 0.04393 Eigenvalues --- 0.04737 0.05003 0.05221 0.05501 0.05537 Eigenvalues --- 0.05619 0.06012 0.06752 0.06993 0.07321 Eigenvalues --- 0.07640 0.08525 0.08563 0.09552 0.12737 Eigenvalues --- 0.15463 0.15769 0.15852 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16013 0.16015 Eigenvalues --- 0.16023 0.16096 0.16284 0.17352 0.17796 Eigenvalues --- 0.18814 0.19485 0.21320 0.22030 0.22284 Eigenvalues --- 0.22667 0.23109 0.23362 0.23558 0.23763 Eigenvalues --- 0.24144 0.24578 0.24852 0.24993 0.25001 Eigenvalues --- 0.25226 0.25751 0.25852 0.26261 0.27418 Eigenvalues --- 0.28158 0.29544 0.29988 0.30326 0.31864 Eigenvalues --- 0.32338 0.33133 0.34181 0.34587 0.34664 Eigenvalues --- 0.34723 0.34958 0.34987 0.35189 0.35518 Eigenvalues --- 0.35548 0.35573 0.35598 0.35642 0.35671 Eigenvalues --- 0.35821 0.35999 0.36043 0.36345 0.36452 Eigenvalues --- 0.38850 0.40667 0.41061 0.42649 0.42796 Eigenvalues --- 0.43382 0.43767 0.46104 0.46375 0.46968 Eigenvalues --- 0.47163 0.47294 0.47569 0.47925 0.48081 Eigenvalues --- 0.48580 0.48810 0.50459 0.51316 0.52416 Eigenvalues --- 0.52902 0.53269 0.54026 0.56600 0.60133 Eigenvalues --- 0.65463 0.67379 1.30711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.84039248D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40048 0.59952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 -0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 -0.00000 0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 -0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 -0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 -0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 -0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14201 A41 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 0.00000 -0.00000 0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.451819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926406 6.673642 2 9 0 -1.989255 10.819233 2.821699 3 9 0 2.367735 9.376057 -0.054752 4 8 0 1.084463 8.418392 4.470004 5 7 0 1.125848 11.197504 5.089251 6 7 0 2.143283 10.918485 5.935552 7 7 0 2.702152 12.623050 4.566784 8 7 0 -0.492354 7.381524 6.489986 9 7 0 3.769329 4.254722 11.990098 10 6 0 3.060311 11.796592 5.583588 11 6 0 1.480243 12.213050 4.284114 12 6 0 -0.101816 10.427949 5.115923 13 6 0 -0.055080 9.191354 4.179724 14 6 0 -1.351200 8.339274 4.373893 15 6 0 -1.368983 7.117948 3.443981 16 6 0 -1.478361 7.879576 5.803358 17 6 0 -2.193864 7.228646 8.034157 18 6 0 -0.874545 7.012723 7.765490 19 6 0 2.985404 4.722519 11.278614 20 6 0 0.121012 6.429810 8.682265 21 6 0 -0.114486 6.371322 10.060176 22 6 0 0.818202 5.810016 10.914149 23 6 0 2.013893 5.301855 10.397246 24 6 0 2.264430 5.361903 9.023771 25 6 0 1.322491 5.922385 8.177980 26 6 0 0.069844 9.649358 2.730012 27 6 0 1.179011 9.294906 1.966259 28 6 0 1.283476 9.734326 0.658420 29 6 0 0.320689 10.524815 0.057916 30 6 0 -0.791108 10.885671 0.808391 31 6 0 -0.892897 10.445736 2.114711 32 1 0 4.018860 11.847968 6.080817 33 1 0 0.825197 12.618345 3.526579 34 1 0 0.912721 7.973412 5.322990 35 1 0 -2.207697 8.974801 4.140699 36 1 0 -2.744132 7.002843 8.934763 37 1 0 -1.027587 6.782068 10.475287 38 1 0 0.628852 5.770783 11.980396 39 1 0 3.191715 4.967737 8.624616 40 1 0 1.511265 5.963577 7.112535 41 1 0 1.954019 8.677456 2.398983 42 1 0 0.441060 10.847328 -0.969030 43 1 0 -1.579572 11.502632 0.394541 44 1 0 -0.929741 11.081051 4.841410 45 1 0 -0.239992 10.104681 6.146911 46 1 0 -0.486863 6.499192 3.616881 47 1 0 -2.259972 6.514123 3.627453 48 1 0 -1.377283 7.427903 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917691 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647830 4.234228 4.799721 0.000000 5 N 5.482024 3.871530 5.596491 2.847568 0.000000 6 N 5.977094 5.175307 6.189766 3.085351 1.352498 7 N 7.665659 5.320561 5.658037 4.506155 2.188581 8 N 2.551363 5.245463 7.415650 2.764376 4.375196 9 N 9.342028 12.661502 13.163242 9.005358 10.139621 10 C 7.254565 5.837926 6.174911 4.068941 2.084568 11 C 6.630369 4.014822 5.259461 3.819768 1.343568 12 C 4.117899 2.996497 5.825893 2.421320 1.449167 13 C 4.045200 2.869713 4.882103 1.407229 2.499294 14 C 2.847110 2.994431 5.875227 2.438843 3.849283 15 C 3.697770 3.804141 5.594931 2.960284 5.057062 16 C 1.734572 4.218162 7.165847 2.938746 4.277909 17 C 1.718390 6.332764 9.531526 4.986593 5.953553 18 C 2.540040 6.338230 8.789420 4.083363 5.355018 19 C 8.187417 11.551474 12.267115 7.976856 9.148311 20 C 3.984813 7.620137 9.490184 4.756663 6.053954 21 C 4.699688 8.700242 10.839816 6.072726 7.038505 22 C 6.072294 9.922792 11.637632 6.957121 7.940347 23 C 6.758201 10.190955 11.223573 6.760831 7.982613 24 C 6.291557 9.292039 9.926917 5.609924 7.129590 25 C 4.977352 7.977250 8.988785 4.476136 6.116027 26 C 5.273577 2.370001 3.620760 2.360572 3.012957 27 C 6.427569 3.618460 2.346089 2.654421 3.657292 28 C 7.590278 4.070327 1.346324 4.037258 4.668833 29 C 7.835907 3.614004 2.350049 4.948423 5.139565 30 C 6.923962 2.343795 3.605862 4.797149 4.700822 31 C 5.610602 1.356957 4.059864 3.683406 3.672653 32 H 8.042837 6.912133 6.817753 4.792430 3.126631 33 H 6.810521 3.413912 5.071271 4.312410 2.133337 34 H 4.118834 4.772486 5.744962 0.977286 3.239572 35 H 2.847529 2.278027 6.220722 3.355049 4.117364 36 H 2.453644 7.245980 10.610122 6.049462 6.881852 37 H 4.423396 8.706372 11.363921 6.572803 7.289906 38 H 6.768922 10.780680 12.683315 7.976428 8.785453 39 H 7.115222 9.734285 9.769527 5.797270 7.454972 40 H 4.919302 7.364937 7.984269 3.631976 5.624608 41 H 6.569808 4.507250 2.584573 2.261055 3.778101 42 H 8.867510 4.502982 2.590871 5.991393 6.106908 43 H 7.360184 2.554598 4.506153 5.763594 5.427034 44 H 4.183843 2.295724 6.144327 3.359273 2.073749 45 H 3.538283 3.824596 6.766960 2.722089 2.044119 46 H 4.193672 4.642440 5.468635 2.623016 5.181008 47 H 3.433582 4.388223 6.570005 3.939718 5.961098 48 H 4.592870 3.472086 4.882124 3.366834 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445680 6.432509 0.000000 9 N 9.149169 11.237143 7.628241 0.000000 10 C 1.317533 1.358382 5.738973 9.920982 0.000000 11 C 2.200629 1.319494 5.665744 11.311812 2.087747 12 C 2.439853 3.603090 3.364711 10.017424 3.477203 13 C 3.301320 4.419127 2.967154 9.999919 4.296948 14 C 4.615465 5.900644 2.476439 10.045395 5.733920 15 C 5.743520 6.938370 3.180581 10.374798 6.788688 16 C 4.729561 6.442542 1.300663 8.885582 5.999238 17 C 6.068764 8.068038 2.302818 7.749410 7.380906 18 C 5.264117 7.382428 1.381664 6.857073 6.567282 19 C 8.224808 10.370501 6.488148 1.157403 9.081929 20 C 5.637572 7.871194 2.467400 5.383585 6.858836 21 C 6.541156 8.786063 3.729551 4.825828 7.717041 22 C 7.255254 9.500302 4.874465 3.505105 8.323522 23 C 7.174258 9.384449 5.086548 2.591374 8.151558 24 C 6.358252 8.531154 4.254268 3.505662 7.339857 25 C 5.537435 7.735833 2.876121 4.827045 6.652608 26 C 4.023098 4.375571 4.426798 11.337437 4.657940 27 C 4.395579 4.489903 5.188313 11.514797 4.783596 28 C 5.476278 5.062872 6.534249 12.830138 5.627376 29 C 6.166314 5.513968 7.205057 13.913453 6.297301 30 C 5.907580 5.417275 6.681977 13.776706 6.202074 31 C 4.903132 4.865977 5.356572 12.553417 5.430081 32 H 2.098292 2.150992 6.361414 9.624929 1.081060 33 H 3.229555 2.145928 6.159709 12.257621 3.146792 34 H 3.250072 5.039151 1.920012 8.151024 4.392808 35 H 5.092193 6.131712 3.316638 10.936958 6.147874 36 H 6.943654 8.962587 3.345271 7.701455 8.240265 37 H 6.911841 9.107054 4.065519 5.629612 8.110800 38 H 8.082850 10.306007 5.830625 3.487281 9.118197 39 H 6.613749 8.678104 4.894423 3.488337 7.476522 40 H 5.131846 7.228253 2.532317 5.640006 6.225856 41 H 4.191103 4.563636 4.939685 10.716596 4.592886 42 H 7.111672 6.237865 8.277680 14.915724 7.120280 43 H 6.701020 6.082442 7.437743 14.683320 6.967147 44 H 3.266045 3.955228 4.073771 10.944577 4.121086 45 H 2.527241 4.182725 2.756261 9.189098 3.751252 46 H 5.641281 6.969488 3.005540 9.657307 6.671793 47 H 6.641865 7.926159 3.474327 10.554203 7.748313 48 H 6.090543 6.952419 4.187098 11.338878 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390983 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976852 2.526396 1.506938 2.481673 17 C 7.239211 4.809189 4.825274 3.916772 4.665018 18 C 6.686435 4.391023 4.275006 3.672856 4.350975 19 C 10.358407 8.947716 8.922403 8.919766 9.277944 20 C 7.391692 5.362235 5.284885 4.937158 5.489375 21 C 8.368503 6.395469 6.521949 6.142972 6.775341 22 C 9.240915 7.469348 7.586076 7.340191 7.892900 23 C 9.242282 7.658031 7.620133 7.538603 7.942917 24 C 8.367647 6.821673 6.596182 6.599916 6.886178 25 C 7.399969 5.630715 5.345083 5.240329 5.575316 26 C 3.313152 2.515600 1.525463 2.537327 2.998001 27 C 3.738817 3.583948 2.536362 3.621036 3.662661 28 C 4.396413 4.719054 3.806065 4.763657 4.651916 29 C 4.696323 5.076547 4.348405 5.118541 5.091874 30 C 4.359085 4.386281 3.844260 4.417085 4.634221 31 C 3.668992 3.103772 2.557282 3.122679 3.614940 32 H 3.131454 4.464016 5.221948 6.637926 7.639034 33 H 1.080374 2.860629 3.598021 4.874946 5.922468 34 H 4.401804 2.664004 1.930565 2.481931 3.077120 35 H 4.909963 2.738145 2.163834 1.091724 2.153314 36 H 8.162116 5.770331 5.884809 4.952559 5.661534 37 H 8.609030 6.547693 6.810619 6.305285 7.047597 38 H 10.072757 8.327308 8.545089 8.269017 8.869982 39 H 8.617637 7.278200 6.938133 7.076298 7.229271 40 H 6.859799 5.149671 4.633936 4.619286 4.804861 41 H 4.034676 3.830463 2.733424 3.865115 3.816599 42 H 5.526357 6.123500 5.431213 6.168416 6.054684 43 H 4.999593 5.062623 4.689743 5.088637 5.344987 44 H 2.720299 1.089660 2.184906 2.813101 4.225154 45 H 3.297642 1.089280 2.176736 2.737706 4.183423 46 H 6.079711 4.222620 2.784056 2.169343 1.091279 47 H 6.848225 4.710755 3.511996 2.171224 1.091846 48 H 5.884006 4.244485 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973061 4.402204 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869693 6.254452 5.761922 10.288480 6.767379 27 C 4.877306 7.243279 6.561747 10.530419 7.377864 28 C 6.126845 8.530639 7.910412 11.866056 8.755183 29 C 6.576016 8.989334 8.553951 12.910128 9.549259 30 C 5.870146 8.219078 7.962908 12.722895 9.093104 31 C 4.531452 6.861634 6.611900 11.479266 7.764563 32 H 6.785614 7.984460 7.082593 8.880154 7.163601 33 H 5.739864 7.647342 7.230525 11.274068 8.085477 34 H 2.440663 4.189985 3.175382 7.094630 3.780772 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022159 2.686847 4.590155 2.148075 41 H 4.899757 7.145570 6.290589 9.775128 6.920366 42 H 7.639173 10.054604 9.629478 13.928092 10.619058 43 H 6.510920 8.775422 8.659517 13.611465 9.864678 44 H 3.387590 5.160684 5.010447 9.858848 6.122931 45 H 2.569568 3.956121 3.547205 8.105876 4.479177 46 H 2.769334 4.791480 4.198210 8.597404 5.102200 47 H 2.685133 4.464745 4.392193 9.447967 5.588141 48 H 3.436933 5.698753 5.407212 10.257787 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031861 9.070870 9.025884 7.925268 6.718616 27 C 8.702411 9.609338 9.366057 8.152001 7.069651 28 C 10.082514 10.990753 10.724972 9.489966 8.430670 29 C 10.839100 11.846293 11.706750 10.527125 9.387301 30 C 10.316621 11.422718 11.445224 10.360540 9.133036 31 C 8.963101 10.091970 10.173953 9.140524 7.882377 32 H 7.931802 8.370315 8.093395 7.335396 6.839666 33 H 9.088244 10.046372 10.106933 9.216641 8.168152 34 H 5.105171 5.995855 5.839338 4.726825 3.539151 35 H 6.797047 8.065454 8.393851 7.543033 6.170827 36 H 2.929234 4.246296 5.260325 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263827 9.056509 8.681617 7.414652 6.433199 42 H 11.915815 12.912269 12.744344 11.544290 10.425918 43 H 11.040892 12.199071 12.305150 11.267143 10.007149 44 H 7.076842 8.229050 8.539988 7.771970 6.543476 45 H 5.409932 6.503113 6.797976 6.086247 4.904915 46 H 6.455313 7.445017 7.325349 6.172317 4.940657 47 H 6.782582 7.941465 8.097260 7.135690 5.821640 48 H 7.837350 8.942430 8.944963 7.838037 6.554893 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626411 5.613595 6.430567 7.190447 7.201408 33 H 3.165433 3.688500 4.093156 4.082771 3.605988 34 H 3.200433 3.617306 4.999649 5.880576 5.636124 35 H 2.762654 4.037381 4.989131 5.046226 4.094194 36 H 7.308997 8.318933 9.601066 10.029747 9.215670 37 H 8.331565 9.142591 10.508458 11.151126 10.504491 38 H 10.046165 10.630383 12.013548 12.839054 12.368995 39 H 8.149234 8.192014 9.477448 10.607180 10.581975 40 H 5.905013 6.139405 7.478371 8.484693 8.322869 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987936 4.920305 4.975419 4.040128 45 H 3.460999 4.488557 5.708033 6.129171 5.423418 46 H 3.319639 3.649069 4.727862 5.433601 5.217411 47 H 4.007885 4.724291 5.633905 5.957102 5.405099 48 H 2.671975 3.194763 3.927395 4.236593 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466962 0.000000 33 H 3.108931 4.161381 0.000000 34 H 4.434602 5.023403 4.980980 0.000000 35 H 2.827892 7.126651 4.780273 3.483907 0.000000 36 H 7.860896 8.795356 8.574522 5.230629 5.211471 37 H 9.129065 8.392933 9.261721 5.632962 6.806448 38 H 11.022823 9.123013 10.880932 7.018063 8.931550 39 H 9.437764 7.381914 9.493271 5.012846 8.081815 40 H 7.130777 6.479084 7.590501 2.756839 5.632935 41 H 3.363414 5.279357 4.251625 3.182734 4.521268 42 H 3.383811 7.968831 4.847119 6.933352 6.052405 43 H 2.132495 7.987203 4.103339 6.554123 4.562693 44 H 2.799977 5.158773 2.678033 3.644723 2.561339 45 H 4.098931 4.602307 3.784081 2.559278 3.028759 46 H 4.242238 7.414979 6.258889 2.653859 3.060114 47 H 4.428866 8.596082 6.840319 3.882055 2.514177 48 H 3.069535 7.887993 5.750296 3.754841 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815279 10.099915 7.352035 5.456990 42 H 11.091016 12.233382 13.910219 11.583339 9.503055 43 H 9.723152 11.144947 13.113476 11.541411 9.239363 44 H 6.056346 7.087410 9.032899 8.286836 6.107786 45 H 4.864590 5.513157 7.318956 6.656112 4.598703 46 H 5.799034 6.885502 8.468989 6.399586 4.061895 47 H 5.351710 6.963001 8.869583 7.555385 5.164409 48 H 6.691915 8.110874 9.929655 8.105692 5.719905 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478704 5.974524 4.513829 0.000000 45 H 4.571391 7.186930 6.069472 1.770137 0.000000 46 H 3.490847 6.387324 6.050777 4.763302 4.411524 47 H 4.893554 6.870218 5.983300 4.909178 4.829088 48 H 3.557943 5.131660 4.545010 4.417844 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521354161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000015 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1111 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3077 1616. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000078 0.000000710 0.000000231 2 9 0.000000319 0.000001094 0.000000618 3 9 -0.000000425 0.000000435 -0.000000037 4 8 -0.000000260 -0.000000010 -0.000000114 5 7 0.000000851 -0.000000028 0.000000186 6 7 0.000000722 -0.000000645 0.000000410 7 7 0.000000784 -0.000000468 0.000000267 8 7 -0.000000134 -0.000000043 0.000000001 9 7 -0.000000518 -0.000002090 -0.000001165 10 6 0.000000738 -0.000000955 0.000000317 11 6 0.000001130 0.000000062 0.000000590 12 6 0.000000434 0.000000030 0.000000465 13 6 0.000000183 0.000000466 0.000000142 14 6 -0.000000210 0.000000462 0.000000203 15 6 -0.000000493 0.000000892 -0.000000053 16 6 -0.000000330 0.000000589 -0.000000002 17 6 -0.000000134 0.000000318 0.000000109 18 6 -0.000000126 -0.000000106 -0.000000270 19 6 -0.000000313 -0.000001812 -0.000000860 20 6 -0.000000213 -0.000000518 -0.000000265 21 6 -0.000000099 -0.000000656 -0.000000412 22 6 -0.000000098 -0.000001114 -0.000000534 23 6 -0.000000444 -0.000001297 -0.000000771 24 6 -0.000000481 -0.000001167 -0.000000761 25 6 -0.000000463 -0.000000765 -0.000000567 26 6 0.000000020 0.000000498 0.000000285 27 6 -0.000000166 0.000000393 0.000000003 28 6 -0.000000085 0.000000523 0.000000106 29 6 -0.000000074 0.000000968 0.000000361 30 6 0.000000166 0.000001137 0.000000506 31 6 0.000000175 0.000000952 0.000000543 32 1 0.000001004 -0.000001120 0.000000184 33 1 0.000000940 0.000000161 0.000000706 34 1 -0.000000217 -0.000000103 -0.000000238 35 1 -0.000000030 0.000000933 0.000000320 36 1 -0.000000024 0.000000235 0.000000067 37 1 0.000000055 -0.000000500 -0.000000169 38 1 -0.000000034 -0.000001241 -0.000000516 39 1 -0.000000650 -0.000001364 -0.000000916 40 1 -0.000000562 -0.000000609 -0.000000586 41 1 -0.000000275 0.000000088 -0.000000142 42 1 -0.000000053 0.000001103 0.000000400 43 1 0.000000281 0.000001424 0.000000725 44 1 0.000000687 0.000000477 0.000000601 45 1 0.000000554 0.000000062 0.000000384 46 1 -0.000000791 0.000000546 -0.000000282 47 1 -0.000000784 0.000001030 -0.000000070 48 1 -0.000000635 0.000001021 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 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 0.000000317 RMS 0.000000046 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 16 103 DE= 2.09D-11 DEPred=-2.45D-11 R=-8.53D-01 Trust test=-8.53D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00238 0.00268 0.00308 0.00424 0.00682 Eigenvalues --- 0.00861 0.01028 0.01432 0.01606 0.01650 Eigenvalues --- 0.01824 0.01917 0.02059 0.02124 0.02129 Eigenvalues --- 0.02177 0.02190 0.02218 0.02224 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02272 Eigenvalues --- 0.02296 0.02296 0.02314 0.02364 0.02511 Eigenvalues --- 0.02537 0.02571 0.02931 0.03260 0.04399 Eigenvalues --- 0.04706 0.04959 0.05196 0.05489 0.05532 Eigenvalues --- 0.05622 0.06018 0.06752 0.06951 0.07216 Eigenvalues --- 0.07364 0.08465 0.08554 0.09555 0.12747 Eigenvalues --- 0.15363 0.15666 0.15850 0.15972 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16013 Eigenvalues --- 0.16024 0.16096 0.16280 0.17320 0.17650 Eigenvalues --- 0.18829 0.19420 0.21339 0.22024 0.22202 Eigenvalues --- 0.22786 0.23162 0.23297 0.23450 0.23729 Eigenvalues --- 0.24137 0.24592 0.24843 0.24994 0.25002 Eigenvalues --- 0.25241 0.25730 0.25820 0.26199 0.27091 Eigenvalues --- 0.28256 0.29550 0.29891 0.30251 0.31642 Eigenvalues --- 0.32295 0.33125 0.34234 0.34577 0.34650 Eigenvalues --- 0.34718 0.34913 0.34960 0.35224 0.35517 Eigenvalues --- 0.35544 0.35572 0.35597 0.35633 0.35668 Eigenvalues --- 0.35820 0.35986 0.36032 0.36379 0.36411 Eigenvalues --- 0.38695 0.40644 0.41153 0.42667 0.42774 Eigenvalues --- 0.43319 0.43651 0.46081 0.46214 0.46971 Eigenvalues --- 0.47150 0.47293 0.47563 0.47887 0.48062 Eigenvalues --- 0.48553 0.48721 0.50382 0.51327 0.52423 Eigenvalues --- 0.52876 0.53295 0.54028 0.56487 0.60059 Eigenvalues --- 0.64888 0.67294 1.30654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.62186023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37816200D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000023 0.000004 NO Predicted change in Energy=-8.843648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926442 6.673655 2 9 0 -1.989260 10.819221 2.821691 3 9 0 2.367748 9.376064 -0.054743 4 8 0 1.084468 8.418402 4.470011 5 7 0 1.125835 11.197518 5.089247 6 7 0 2.143270 10.918510 5.935553 7 7 0 2.702129 12.623073 4.566776 8 7 0 -0.492353 7.381517 6.489985 9 7 0 3.769318 4.254678 11.990084 10 6 0 3.060292 11.796623 5.583586 11 6 0 1.480224 12.213063 4.284106 12 6 0 -0.101823 10.427954 5.115922 13 6 0 -0.055079 9.191357 4.179726 14 6 0 -1.351195 8.339270 4.373893 15 6 0 -1.368964 7.117938 3.443988 16 6 0 -1.478358 7.879581 5.803360 17 6 0 -2.193854 7.228678 8.034169 18 6 0 -0.874541 7.012732 7.765494 19 6 0 2.985396 4.722485 11.278603 20 6 0 0.121013 6.429808 8.682266 21 6 0 -0.114472 6.371339 10.060179 22 6 0 0.818212 5.810023 10.914149 23 6 0 2.013888 5.301832 10.397239 24 6 0 2.264413 5.361861 9.023762 25 6 0 1.322476 5.922354 8.177974 26 6 0 0.069847 9.649358 2.730013 27 6 0 1.179018 9.294911 1.966265 28 6 0 1.283485 9.734328 0.658425 29 6 0 0.320695 10.524810 0.057915 30 6 0 -0.791107 10.885661 0.808386 31 6 0 -0.892897 10.445728 2.114707 32 1 0 4.018839 11.848008 6.080816 33 1 0 0.825176 12.618348 3.526567 34 1 0 0.912722 7.973415 5.322992 35 1 0 -2.207695 8.974789 4.140690 36 1 0 -2.744119 7.002891 8.934781 37 1 0 -1.027562 6.782108 10.475295 38 1 0 0.628873 5.770804 11.980398 39 1 0 3.191685 4.967672 8.624602 40 1 0 1.511240 5.963531 7.112526 41 1 0 1.954029 8.677467 2.398993 42 1 0 0.441068 10.847320 -0.969031 43 1 0 -1.579573 11.502616 0.394532 44 1 0 -0.929754 11.081049 4.841409 45 1 0 -0.239995 10.104687 6.146911 46 1 0 -0.486841 6.499188 3.616897 47 1 0 -2.259951 6.514110 3.627457 48 1 0 -1.377257 7.427887 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917676 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647824 4.234228 4.799720 0.000000 5 N 5.481998 3.871530 5.596487 2.847569 0.000000 6 N 5.977070 5.175306 6.189763 3.085355 1.352498 7 N 7.665632 5.320558 5.658030 4.506156 2.188581 8 N 2.551363 5.245466 7.415649 2.764379 4.375209 9 N 9.342028 12.661512 13.163239 9.005361 10.139653 10 C 7.254539 5.837924 6.174906 4.068944 2.084567 11 C 6.630342 4.014819 5.259455 3.819769 1.343568 12 C 4.117873 2.996499 5.825893 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875227 2.438842 3.849284 15 C 3.697789 3.804144 5.594932 2.960279 5.057061 16 C 1.734572 4.218158 7.165847 2.938745 4.277907 17 C 1.718390 6.332755 9.531525 4.986588 5.953536 18 C 2.540040 6.338229 8.789419 4.083361 5.355019 19 C 8.187417 11.551483 12.267111 7.976858 9.148341 20 C 3.984813 7.620140 9.490182 4.756663 6.053966 21 C 4.699688 8.700241 10.839808 6.072719 7.038503 22 C 6.072295 9.922794 11.637624 6.957116 7.940353 23 C 6.758201 10.190962 11.223569 6.760833 7.982639 24 C 6.291556 9.292050 9.926920 5.609934 7.129632 25 C 4.977351 7.977260 8.988789 4.476148 6.116065 26 C 5.273569 2.370001 3.620760 2.360571 3.012955 27 C 6.427565 3.618461 2.346089 2.654421 3.657288 28 C 7.590275 4.070328 1.346323 4.037258 4.668829 29 C 7.835902 3.614004 2.350049 4.948422 5.139561 30 C 6.923954 2.343795 3.605861 4.797149 4.700818 31 C 5.610592 1.356957 4.059864 3.683406 3.672650 32 H 8.042813 6.912131 6.817748 4.792434 3.126630 33 H 6.810493 3.413907 5.071264 4.312408 2.133336 34 H 4.118827 4.772486 5.744959 0.977286 3.239582 35 H 2.847528 2.278026 6.220720 3.355049 4.117367 36 H 2.453644 7.245969 10.610121 6.049457 6.881829 37 H 4.423397 8.706365 11.363909 6.572790 7.289888 38 H 6.768923 10.780680 12.683304 7.976419 8.785451 39 H 7.115221 9.734300 9.769535 5.797287 7.455028 40 H 4.919299 7.364950 7.984280 3.631999 5.624660 41 H 6.569806 4.507250 2.584573 2.261054 3.778098 42 H 8.867506 4.502982 2.590871 5.991392 6.106904 43 H 7.360176 2.554598 4.506152 5.763593 5.427031 44 H 4.183809 2.295729 6.144330 3.359272 2.073749 45 H 3.538256 3.824602 6.766958 2.722086 2.044119 46 H 4.193689 4.642445 5.468641 2.623013 5.181008 47 H 3.433612 4.388224 6.570005 3.939716 5.961098 48 H 4.592888 3.472092 4.882122 3.366827 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432523 0.000000 9 N 9.149210 11.237189 7.628241 0.000000 10 C 1.317532 1.358383 5.738990 9.921031 0.000000 11 C 2.200630 1.319493 5.665756 11.311849 2.087747 12 C 2.439853 3.603090 3.364720 10.017443 3.477202 13 C 3.301321 4.419126 2.967158 9.999926 4.296949 14 C 4.615468 5.900644 2.476437 10.045392 5.733922 15 C 5.743520 6.938368 3.180569 10.374775 6.788687 16 C 4.729562 6.442540 1.300663 8.885582 5.999238 17 C 6.068747 8.068021 2.302818 7.749411 7.380889 18 C 5.264121 7.382431 1.381664 6.857073 6.567286 19 C 8.224847 10.370543 6.488148 1.157403 9.081974 20 C 5.637589 7.871210 2.467400 5.383585 6.858854 21 C 6.541155 8.786063 3.729550 4.825828 7.717041 22 C 7.255263 9.500313 4.874465 3.505105 8.323533 23 C 7.174292 9.384484 5.086548 2.591375 8.151596 24 C 6.358307 8.531208 4.254268 3.505662 7.339918 25 C 5.537485 7.735879 2.876121 4.827045 6.652660 26 C 4.023097 4.375567 4.426800 11.337441 4.657938 27 C 4.395577 4.489898 5.188314 11.514797 4.783593 28 C 5.476275 5.062865 6.534249 12.830137 5.627371 29 C 6.166311 5.513960 7.205057 13.913454 6.297296 30 C 5.907578 5.417268 6.681978 13.776711 6.202069 31 C 4.903131 4.865972 5.356574 12.553423 5.430078 32 H 2.098292 2.150992 6.361432 9.624987 1.081060 33 H 3.229555 2.145928 6.159718 12.257653 3.146792 34 H 3.250087 5.039163 1.920013 8.151028 4.392822 35 H 5.092198 6.131712 3.316639 10.936961 6.147876 36 H 6.943632 8.962563 3.345271 7.701456 8.240241 37 H 6.911820 9.107033 4.065518 5.629613 8.110778 38 H 8.082848 10.306007 5.830624 3.487281 9.118196 39 H 6.613822 8.678178 4.894423 3.488337 7.476604 40 H 5.131914 7.228316 2.532316 5.640006 6.225928 41 H 4.191103 4.563632 4.939685 10.716594 4.592884 42 H 7.111669 6.237856 8.277680 14.915725 7.120274 43 H 6.701018 6.082435 7.437744 14.683326 6.967142 44 H 3.266043 3.955229 4.073776 10.944595 4.121084 45 H 2.527237 4.182725 2.756273 9.189117 3.751250 46 H 5.641282 6.969488 3.005523 9.657276 6.671794 47 H 6.641867 7.926158 3.474315 10.554177 7.748314 48 H 6.090541 6.952415 4.187086 11.338854 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390981 1.551715 0.000000 14 C 4.799090 2.544433 1.563224 0.000000 15 C 5.897793 3.918828 2.562551 1.535152 0.000000 16 C 5.462637 2.976848 2.526394 1.506938 2.481674 17 C 7.239193 4.809171 4.825267 3.916772 4.665026 18 C 6.686436 4.391021 4.275004 3.672854 4.350970 19 C 10.358441 8.947734 8.922408 8.919763 9.277922 20 C 7.391705 5.362242 5.284887 4.937156 5.489363 21 C 8.368501 6.395464 6.521945 6.142970 6.775334 22 C 9.240923 7.469350 7.586074 7.340188 7.892888 23 C 9.242310 7.658046 7.620138 7.538601 7.942898 24 C 8.367691 6.821699 6.596193 6.599913 6.886153 25 C 7.400008 5.630739 5.345094 5.240327 5.575293 26 C 3.313148 2.515600 1.525463 2.537328 2.998003 27 C 3.738813 3.583948 2.536361 3.621036 3.662662 28 C 4.396407 4.719055 3.806065 4.763657 4.651918 29 C 4.696317 5.076548 4.348405 5.118542 5.091877 30 C 4.359079 4.386282 3.844259 4.417085 4.634225 31 C 3.668987 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221949 6.637928 7.639034 33 H 1.080374 2.860630 3.598018 4.874943 5.922464 34 H 4.401813 2.664009 1.930565 2.481926 3.077107 35 H 4.909963 2.738149 2.163835 1.091724 2.153313 36 H 8.162092 5.770309 5.884800 4.952559 5.661545 37 H 8.609011 6.547676 6.810609 6.305283 7.047596 38 H 10.072756 8.327304 8.545084 8.269014 8.869973 39 H 8.617697 7.278235 6.938150 7.076295 7.229241 40 H 6.859852 5.149706 4.633954 4.619283 4.804831 41 H 4.034672 3.830462 2.733424 3.865115 3.816599 42 H 5.526350 6.123500 5.431213 6.168416 6.054687 43 H 4.999588 5.062624 4.689743 5.088637 5.344992 44 H 2.720301 1.089660 2.184906 2.813101 4.225155 45 H 3.297642 1.089280 2.176737 2.737710 4.183424 46 H 6.079711 4.222620 2.784057 2.169344 1.091279 47 H 6.848223 4.710756 3.511996 2.171224 1.091846 48 H 5.884003 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500934 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869691 6.254447 5.761921 10.288484 6.767380 27 C 4.877306 7.243276 6.561746 10.530419 7.377863 28 C 6.126844 8.530637 7.910410 11.866055 8.755182 29 C 6.576015 8.989331 8.553949 12.910129 9.549258 30 C 5.870144 8.219073 7.962907 12.722899 9.093105 31 C 4.531450 6.861627 6.611898 11.479271 7.764564 32 H 6.785615 7.984445 7.082599 8.880207 7.163622 33 H 5.739858 7.647324 7.230524 11.274097 8.085487 34 H 2.440659 4.189979 3.175380 7.094634 3.780773 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820232 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644142 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784554 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290587 9.775126 6.920364 42 H 7.639173 10.054601 9.629477 13.928092 10.619057 43 H 6.510918 8.775416 8.659515 13.611470 9.864679 44 H 3.387582 5.160661 5.010441 9.858864 6.122935 45 H 2.569566 3.956101 3.547203 8.105894 4.479184 46 H 2.769334 4.791486 4.198202 8.597374 5.102182 47 H 2.685136 4.464761 4.392191 9.447943 5.588129 48 H 3.436934 5.698761 5.407207 10.257764 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031856 9.070867 9.025887 7.925277 6.718625 27 C 8.702404 9.609332 9.366057 8.152007 7.069657 28 C 10.082508 10.990747 10.724971 9.489970 8.430675 29 C 10.839095 11.846288 11.706751 10.527130 9.387306 30 C 10.316618 11.422716 11.445227 10.360548 9.133043 31 C 8.963098 10.091969 10.173957 9.140533 7.882386 32 H 7.931803 8.370328 8.093439 7.335465 6.839724 33 H 9.088242 10.046378 10.106957 9.216678 8.168184 34 H 5.105165 5.995851 5.839341 4.726835 3.539162 35 H 6.797049 8.065457 8.393853 7.543035 6.170829 36 H 2.929236 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263819 9.056501 8.681615 7.414657 6.433206 42 H 11.915809 12.912264 12.744344 11.544295 10.425923 43 H 11.040890 12.199071 12.305154 11.267151 10.007156 44 H 7.076836 8.229050 8.540001 7.771993 6.543496 45 H 5.409927 6.503115 6.797992 6.086273 4.904941 46 H 6.455299 7.444998 7.325322 6.172284 4.940626 47 H 6.782579 7.941455 8.097238 7.135660 5.821612 48 H 7.837342 8.942418 8.944943 7.838011 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626410 5.613592 6.430562 7.190442 7.201404 33 H 3.165427 3.688493 4.093148 4.082763 3.605980 34 H 3.200432 3.617304 4.999647 5.880574 5.636122 35 H 2.762653 4.037379 4.989129 5.046224 4.094191 36 H 7.308990 8.318929 9.601063 10.029743 9.215663 37 H 8.331555 9.142580 10.508447 11.151117 10.504483 38 H 10.046159 10.630374 12.013539 12.839047 12.368991 39 H 8.149247 8.192025 9.477458 10.607190 10.581987 40 H 5.905027 6.139419 7.478382 8.484703 8.322880 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920309 4.975423 4.040133 45 H 3.460999 4.488556 5.708032 6.129172 5.423420 46 H 3.319644 3.649074 4.727869 5.433608 5.217418 47 H 4.007885 4.724291 5.633906 5.957103 5.405101 48 H 2.671975 3.194760 3.927394 4.236595 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466959 0.000000 33 H 3.108923 4.161381 0.000000 34 H 4.434601 5.023419 4.980985 0.000000 35 H 2.827890 7.126655 4.780270 3.483904 0.000000 36 H 7.860888 8.795333 8.574498 5.230624 5.211472 37 H 9.129057 8.392910 9.261703 5.632950 6.806451 38 H 11.022820 9.123012 10.880931 7.018056 8.931554 39 H 9.437777 7.382009 9.493322 5.012862 8.081816 40 H 7.130789 6.479162 7.590545 2.756862 5.632935 41 H 3.363414 5.279356 4.251620 3.182732 4.521267 42 H 3.383811 7.968825 4.847111 6.933350 6.052402 43 H 2.132495 7.987198 4.103331 6.554122 4.562691 44 H 2.799981 5.158772 2.678036 3.644726 2.561342 45 H 4.098934 4.602304 3.784083 2.559281 3.028768 46 H 4.242244 7.414980 6.258888 2.653843 3.060114 47 H 4.428868 8.596083 6.840316 3.882044 2.514176 48 H 3.069540 7.887990 5.750292 3.754826 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708598 2.455982 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744361 4.292294 4.950949 2.470224 0.000000 41 H 8.221516 8.815266 10.099904 7.352046 5.457005 42 H 11.091012 12.233373 13.910212 11.583348 9.503064 43 H 9.723145 11.144940 13.113473 11.541423 9.239373 44 H 6.056318 7.087392 9.032894 8.286868 6.107815 45 H 4.864566 5.513139 7.318951 6.656148 4.598739 46 H 5.799044 6.885495 8.468973 6.399547 4.061856 47 H 5.351730 6.963009 8.869579 7.555347 5.164371 48 H 6.691926 8.110872 9.929646 8.105660 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974529 4.513834 0.000000 45 H 4.571388 7.186931 6.069476 1.770137 0.000000 46 H 3.490851 6.387332 6.050784 4.763303 4.411522 47 H 4.893553 6.870219 5.983302 4.909179 4.829091 48 H 3.557937 5.131662 4.545017 4.417848 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521548919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000017 0.000011 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1410 187. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000188 0.000000650 0.000000268 2 9 0.000000430 0.000001123 0.000000661 3 9 -0.000000319 0.000000377 -0.000000112 4 8 -0.000000033 -0.000000096 -0.000000068 5 7 0.000000649 -0.000000214 0.000000587 6 7 0.000000551 -0.000000462 -0.000000133 7 7 0.000001337 -0.000000364 0.000000555 8 7 -0.000000285 0.000000186 -0.000000108 9 7 -0.000000430 -0.000002100 -0.000001084 10 6 0.000001074 -0.000000798 0.000000361 11 6 0.000000600 -0.000000491 0.000000645 12 6 0.000000658 0.000000329 0.000000338 13 6 -0.000000099 0.000000366 0.000000147 14 6 -0.000000132 0.000000781 0.000000109 15 6 -0.000000681 0.000000816 -0.000000044 16 6 0.000000109 0.000000293 0.000000222 17 6 -0.000000101 0.000000167 0.000000010 18 6 -0.000000116 -0.000000008 -0.000000217 19 6 -0.000000585 -0.000001683 -0.000001101 20 6 -0.000000256 -0.000000510 -0.000000366 21 6 -0.000000117 -0.000000735 -0.000000298 22 6 -0.000000138 -0.000001137 -0.000000573 23 6 -0.000000251 -0.000001380 -0.000000730 24 6 -0.000000494 -0.000001121 -0.000000671 25 6 -0.000000390 -0.000000728 -0.000000557 26 6 0.000000013 0.000000568 0.000000193 27 6 -0.000000140 0.000000348 0.000000046 28 6 -0.000000280 0.000000606 0.000000165 29 6 0.000000009 0.000000964 0.000000323 30 6 0.000000165 0.000001134 0.000000555 31 6 0.000000068 0.000000931 0.000000479 32 1 0.000001019 -0.000001121 0.000000169 33 1 0.000000906 0.000000284 0.000000613 34 1 -0.000000130 -0.000000159 -0.000000090 35 1 -0.000000027 0.000000958 0.000000365 36 1 -0.000000067 0.000000220 0.000000060 37 1 0.000000042 -0.000000556 -0.000000152 38 1 -0.000000088 -0.000001259 -0.000000519 39 1 -0.000000632 -0.000001292 -0.000000942 40 1 -0.000000503 -0.000000590 -0.000000577 41 1 -0.000000313 0.000000087 -0.000000165 42 1 -0.000000058 0.000001107 0.000000401 43 1 0.000000280 0.000001441 0.000000741 44 1 0.000000593 0.000000449 0.000000558 45 1 0.000000488 0.000000014 0.000000292 46 1 -0.000000744 0.000000552 -0.000000260 47 1 -0.000000756 0.000001041 -0.000000070 48 1 -0.000000637 0.000001014 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 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 0.000000100 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 16 104 DE= 3.23D-11 DEPred=-8.84D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00142 0.00256 0.00304 0.00429 0.00742 Eigenvalues --- 0.00856 0.01033 0.01470 0.01595 0.01663 Eigenvalues --- 0.01825 0.01918 0.02058 0.02125 0.02132 Eigenvalues --- 0.02178 0.02190 0.02218 0.02225 0.02233 Eigenvalues --- 0.02237 0.02243 0.02263 0.02265 0.02272 Eigenvalues --- 0.02296 0.02297 0.02312 0.02372 0.02501 Eigenvalues --- 0.02529 0.02572 0.02935 0.03269 0.04388 Eigenvalues --- 0.04723 0.05018 0.05210 0.05505 0.05540 Eigenvalues --- 0.05619 0.06006 0.06750 0.06996 0.07286 Eigenvalues --- 0.07664 0.08519 0.08554 0.09544 0.12776 Eigenvalues --- 0.15430 0.15775 0.15851 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16014 0.16015 Eigenvalues --- 0.16024 0.16094 0.16256 0.17332 0.17847 Eigenvalues --- 0.18895 0.19483 0.21324 0.22029 0.22281 Eigenvalues --- 0.22629 0.23107 0.23372 0.23481 0.23776 Eigenvalues --- 0.24140 0.24578 0.24852 0.24994 0.25002 Eigenvalues --- 0.25234 0.25719 0.25837 0.26196 0.27377 Eigenvalues --- 0.28279 0.29534 0.29994 0.30318 0.32046 Eigenvalues --- 0.32296 0.33153 0.34160 0.34598 0.34661 Eigenvalues --- 0.34724 0.34952 0.35005 0.35235 0.35521 Eigenvalues --- 0.35554 0.35574 0.35599 0.35640 0.35689 Eigenvalues --- 0.35821 0.36018 0.36048 0.36350 0.36445 Eigenvalues --- 0.38749 0.40687 0.41156 0.42670 0.42788 Eigenvalues --- 0.43389 0.43796 0.46106 0.46374 0.46960 Eigenvalues --- 0.47161 0.47299 0.47574 0.47890 0.48205 Eigenvalues --- 0.48585 0.48794 0.50496 0.51223 0.52472 Eigenvalues --- 0.52886 0.53373 0.54027 0.56559 0.60159 Eigenvalues --- 0.65259 0.67263 1.30747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.38118793D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22861 0.77139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.95406 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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0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.129595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926416 6.673645 2 9 0 -1.989255 10.819232 2.821698 3 9 0 2.367738 9.376058 -0.054749 4 8 0 1.084464 8.418393 4.470005 5 7 0 1.125846 11.197507 5.089249 6 7 0 2.143283 10.918490 5.935548 7 7 0 2.702144 12.623058 4.566779 8 7 0 -0.492354 7.381522 6.489986 9 7 0 3.769326 4.254712 11.990096 10 6 0 3.060308 11.796600 5.583582 11 6 0 1.480235 12.213056 4.284112 12 6 0 -0.101816 10.427949 5.115924 13 6 0 -0.055080 9.191354 4.179725 14 6 0 -1.351199 8.339273 4.373894 15 6 0 -1.368979 7.117946 3.443983 16 6 0 -1.478360 7.879577 5.803359 17 6 0 -2.193862 7.228654 8.034160 18 6 0 -0.874544 7.012725 7.765491 19 6 0 2.985402 4.722511 11.278612 20 6 0 0.121012 6.429809 8.682265 21 6 0 -0.114484 6.371323 10.060177 22 6 0 0.818203 5.810015 10.914149 23 6 0 2.013891 5.301850 10.397245 24 6 0 2.264427 5.361895 9.023770 25 6 0 1.322488 5.922380 8.177979 26 6 0 0.069845 9.649358 2.730013 27 6 0 1.179013 9.294907 1.966261 28 6 0 1.283479 9.734326 0.658422 29 6 0 0.320692 10.524814 0.057916 30 6 0 -0.791107 10.885669 0.808391 31 6 0 -0.892896 10.445735 2.114711 32 1 0 4.018857 11.847978 6.080808 33 1 0 0.825186 12.618349 3.526580 34 1 0 0.912720 7.973410 5.322990 35 1 0 -2.207697 8.974798 4.140697 36 1 0 -2.744129 7.002856 8.934768 37 1 0 -1.027584 6.782073 10.475288 38 1 0 0.628855 5.770783 11.980396 39 1 0 3.191709 4.967725 8.624614 40 1 0 1.511260 5.963569 7.112534 41 1 0 1.954021 8.677458 2.398985 42 1 0 0.441063 10.847327 -0.969030 43 1 0 -1.579570 11.502630 0.394540 44 1 0 -0.929743 11.081049 4.841413 45 1 0 -0.239989 10.104681 6.146912 46 1 0 -0.486858 6.499190 3.616885 47 1 0 -2.259968 6.514121 3.627454 48 1 0 -1.377276 7.427899 2.397734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917688 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647828 4.234228 4.799720 0.000000 5 N 5.482019 3.871529 5.596489 2.847570 0.000000 6 N 5.977091 5.175305 6.189760 3.085352 1.352498 7 N 7.665653 5.320556 5.658035 4.506158 2.188581 8 N 2.551363 5.245465 7.415649 2.764377 4.375200 9 N 9.342028 12.661504 13.163241 9.005359 10.139629 10 C 7.254561 5.837922 6.174905 4.068943 2.084567 11 C 6.630362 4.014818 5.259462 3.819772 1.343568 12 C 4.117893 2.996498 5.825893 2.421320 1.449167 13 C 4.045197 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994432 5.875227 2.438842 3.849284 15 C 3.697775 3.804142 5.594931 2.960281 5.057062 16 C 1.734572 4.218161 7.165846 2.938745 4.277909 17 C 1.718390 6.332762 9.531526 4.986592 5.953550 18 C 2.540040 6.338231 8.789420 4.083362 5.355020 19 C 8.187417 11.551476 12.267114 7.976856 9.148319 20 C 3.984813 7.620139 9.490184 4.756663 6.053958 21 C 4.699688 8.700243 10.839814 6.072725 7.038508 22 C 6.072294 9.922794 11.637631 6.957121 7.940351 23 C 6.758201 10.190957 11.223572 6.760832 7.982620 24 C 6.291557 9.292041 9.926917 5.609926 7.129599 25 C 4.977352 7.977252 8.988785 4.476138 6.116036 26 C 5.273575 2.370001 3.620760 2.360571 3.012955 27 C 6.427568 3.618460 2.346089 2.654421 3.657290 28 C 7.590277 4.070328 1.346324 4.037258 4.668830 29 C 7.835906 3.614004 2.350049 4.948422 5.139562 30 C 6.923961 2.343795 3.605862 4.797149 4.700819 31 C 5.610600 1.356957 4.059864 3.683406 3.672650 32 H 8.042835 6.912129 6.817745 4.792432 3.126630 33 H 6.810512 3.413907 5.071276 4.312414 2.133336 34 H 4.118832 4.772486 5.744960 0.977286 3.239577 35 H 2.847529 2.278028 6.220721 3.355049 4.117365 36 H 2.453644 7.245977 10.610122 6.049461 6.881847 37 H 4.423396 8.706372 11.363919 6.572801 7.289907 38 H 6.768922 10.780681 12.683313 7.976427 8.785456 39 H 7.115222 9.734287 9.769528 5.797272 7.454984 40 H 4.919302 7.364939 7.984270 3.631979 5.624618 41 H 6.569807 4.507250 2.584573 2.261054 3.778100 42 H 8.867509 4.502982 2.590871 5.991392 6.106905 43 H 7.360183 2.554598 4.506152 5.763593 5.427031 44 H 4.183832 2.295727 6.144329 3.359273 2.073749 45 H 3.538278 3.824600 6.766959 2.722088 2.044119 46 H 4.193676 4.642443 5.468636 2.623014 5.181009 47 H 3.433590 4.388224 6.570005 3.939717 5.961098 48 H 4.592875 3.472089 4.882123 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445686 6.432515 0.000000 9 N 9.149181 11.237158 7.628241 0.000000 10 C 1.317532 1.358382 5.738980 9.920998 0.000000 11 C 2.200630 1.319493 5.665748 11.311823 2.087747 12 C 2.439853 3.603090 3.364712 10.017427 3.477203 13 C 3.301319 4.419127 2.967155 9.999920 4.296948 14 C 4.615466 5.900644 2.476439 10.045394 5.733921 15 C 5.743519 6.938370 3.180578 10.374793 6.788687 16 C 4.729563 6.442543 1.300663 8.885582 5.999240 17 C 6.068763 8.068036 2.302818 7.749411 7.380905 18 C 5.264122 7.382432 1.381664 6.857073 6.567286 19 C 8.224819 10.370515 6.488148 1.157403 9.081944 20 C 5.637579 7.871201 2.467400 5.383585 6.858845 21 C 6.541162 8.786068 3.729551 4.825828 7.717048 22 C 7.255262 9.500310 4.874465 3.505105 8.323532 23 C 7.174269 9.384461 5.086548 2.591375 8.151571 24 C 6.358265 8.531169 4.254268 3.505662 7.339874 25 C 5.537447 7.735846 2.876121 4.827045 6.652622 26 C 4.023095 4.375568 4.426798 11.337438 4.657937 27 C 4.395575 4.489901 5.188313 11.514797 4.783592 28 C 5.476273 5.062868 6.534249 12.830138 5.627370 29 C 6.166309 5.513962 7.205057 13.913453 6.297294 30 C 5.907576 5.417269 6.681978 13.776707 6.202067 31 C 4.903129 4.865972 5.356572 12.553418 5.430076 32 H 2.098292 2.150992 6.361422 9.624949 1.081060 33 H 3.229555 2.145928 6.159712 12.257630 3.146792 34 H 3.250078 5.039158 1.920012 8.151025 4.392814 35 H 5.092195 6.131711 3.316638 10.936959 6.147874 36 H 6.943653 8.962583 3.345271 7.701456 8.240262 37 H 6.911844 9.107055 4.065519 5.629613 8.110803 38 H 8.082856 10.306014 5.830625 3.487281 9.118205 39 H 6.613764 8.678123 4.894423 3.488337 7.476542 40 H 5.131860 7.228268 2.532316 5.640006 6.225873 41 H 4.191100 4.563637 4.939685 10.716595 4.592883 42 H 7.111667 6.237859 8.277680 14.915724 7.120273 43 H 6.701016 6.082435 7.437744 14.683321 6.967140 44 H 3.266045 3.955227 4.073770 10.944578 4.121085 45 H 2.527240 4.182725 2.756263 9.189099 3.751252 46 H 5.641281 6.969490 3.005536 9.657300 6.671794 47 H 6.641866 7.926159 3.474325 10.554198 7.748313 48 H 6.090541 6.952417 4.187095 11.338873 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390983 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976851 2.526396 1.506938 2.481673 17 C 7.239206 4.809184 4.825272 3.916772 4.665020 18 C 6.686436 4.391022 4.275005 3.672855 4.350974 19 C 10.358417 8.947718 8.922404 8.919765 9.277939 20 C 7.391697 5.362236 5.284885 4.937158 5.489372 21 C 8.368505 6.395468 6.521949 6.142972 6.775339 22 C 9.240920 7.469348 7.586076 7.340190 7.892897 23 C 9.242291 7.658033 7.620134 7.538603 7.942913 24 C 8.367658 6.821676 6.596184 6.599915 6.886172 25 C 7.399979 5.630718 5.345085 5.240329 5.575311 26 C 3.313151 2.515600 1.525463 2.537328 2.998002 27 C 3.738818 3.583948 2.536361 3.621036 3.662661 28 C 4.396413 4.719055 3.806065 4.763657 4.651916 29 C 4.696321 5.076548 4.348405 5.118542 5.091875 30 C 4.359081 4.386282 3.844260 4.417086 4.634223 31 C 3.668989 3.103773 2.557282 3.122680 3.614941 32 H 3.131453 4.464015 5.221947 6.637927 7.639034 33 H 1.080374 2.860629 3.598022 4.874945 5.922468 34 H 4.401810 2.664005 1.930564 2.481929 3.077115 35 H 4.909962 2.738147 2.163834 1.091724 2.153313 36 H 8.162110 5.770325 5.884807 4.952559 5.661537 37 H 8.609030 6.547690 6.810618 6.305285 7.047597 38 H 10.072760 8.327308 8.545089 8.269016 8.869979 39 H 8.617651 7.278205 6.938135 7.076297 7.229264 40 H 6.859811 5.149675 4.633938 4.619285 4.804854 41 H 4.034678 3.830462 2.733424 3.865114 3.816599 42 H 5.526354 6.123500 5.431213 6.168417 6.054685 43 H 4.999589 5.062624 4.689743 5.088638 5.344989 44 H 2.720298 1.089660 2.184906 2.813100 4.225154 45 H 3.297641 1.089280 2.176737 2.737708 4.183424 46 H 6.079713 4.222620 2.784056 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254451 5.761922 10.288481 6.767379 27 C 4.877306 7.243278 6.561747 10.530419 7.377863 28 C 6.126844 8.530639 7.910411 11.866055 8.755183 29 C 6.576015 8.989333 8.553951 12.910128 9.549259 30 C 5.870146 8.219077 7.962908 12.722895 9.093105 31 C 4.531452 6.861632 6.611899 11.479267 7.764563 32 H 6.785616 7.984461 7.082599 8.880173 7.163612 33 H 5.739862 7.647336 7.230524 11.274076 8.085480 34 H 2.440661 4.189983 3.175381 7.094631 3.780773 35 H 2.120350 4.267115 4.331993 9.797961 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742033 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022159 2.686846 4.590155 2.148075 41 H 4.899756 7.145569 6.290588 9.775127 6.920365 42 H 7.639173 10.054603 9.629478 13.928092 10.619058 43 H 6.510920 8.775421 8.659517 13.611466 9.864679 44 H 3.387586 5.160676 5.010443 9.858849 6.122930 45 H 2.569568 3.956116 3.547203 8.105877 4.479177 46 H 2.769334 4.791481 4.198208 8.597397 5.102195 47 H 2.685134 4.464750 4.392193 9.447962 5.588139 48 H 3.436934 5.698755 5.407211 10.257781 6.537307 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031861 9.070870 9.025884 7.925270 6.718617 27 C 8.702410 9.609337 9.366057 8.152002 7.069652 28 C 10.082513 10.990752 10.724972 9.489966 8.430670 29 C 10.839099 11.846292 11.706750 10.527125 9.387301 30 C 10.316621 11.422718 11.445225 10.360541 9.133037 31 C 8.963101 10.091971 10.173954 9.140526 7.882379 32 H 7.931811 8.370327 8.093411 7.335416 6.839682 33 H 9.088245 10.046375 10.106939 9.216650 8.168160 34 H 5.105171 5.995855 5.839339 4.726827 3.539153 35 H 6.797048 8.065456 8.393852 7.543034 6.170827 36 H 2.929234 4.246296 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263826 9.056507 8.681617 7.414653 6.433200 42 H 11.915814 12.912268 12.744344 11.544291 10.425919 43 H 11.040893 12.199072 12.305151 11.267144 10.007151 44 H 7.076839 8.229048 8.539988 7.771972 6.543477 45 H 5.409931 6.503112 6.797977 6.086249 4.904917 46 H 6.455309 7.445012 7.325343 6.172310 4.940650 47 H 6.782582 7.941463 8.097256 7.135685 5.821635 48 H 7.837348 8.942427 8.944958 7.838031 6.554888 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626407 5.613590 6.430559 7.190439 7.201401 33 H 3.165434 3.688503 4.093159 4.082772 3.605986 34 H 3.200432 3.617304 4.999648 5.880575 5.636123 35 H 2.762654 4.037380 4.989131 5.046226 4.094193 36 H 7.308995 8.318932 9.601065 10.029746 9.215668 37 H 8.331564 9.142590 10.508457 11.151126 10.504491 38 H 10.046164 10.630382 12.013546 12.839054 12.368995 39 H 8.149236 8.192015 9.477449 10.607181 10.581977 40 H 5.905015 6.139407 7.478372 8.484694 8.322871 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987939 4.920308 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129172 5.423420 46 H 3.319641 3.649071 4.727864 5.433603 5.217414 47 H 4.007885 4.724290 5.633905 5.957102 5.405100 48 H 2.671975 3.194761 3.927394 4.236594 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466957 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023410 4.980985 0.000000 35 H 2.827892 7.126652 4.780270 3.483905 0.000000 36 H 7.860894 8.795356 8.574513 5.230628 5.211471 37 H 9.129064 8.392939 9.261719 5.632961 6.806450 38 H 11.022824 9.123023 10.880934 7.018063 8.931552 39 H 9.437766 7.381937 9.493284 5.012849 8.081815 40 H 7.130779 6.479102 7.590511 2.756842 5.632934 41 H 3.363414 5.279353 4.251631 3.182733 4.521268 42 H 3.383811 7.968822 4.847120 6.933351 6.052404 43 H 2.132495 7.987196 4.103334 6.554122 4.562693 44 H 2.799980 5.158772 2.678032 3.644723 2.561339 45 H 4.098933 4.602307 3.784081 2.559277 3.028764 46 H 4.242241 7.414980 6.258891 2.653853 3.060114 47 H 4.428867 8.596082 6.840318 3.882051 2.514176 48 H 3.069537 7.887990 5.750296 3.754835 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815277 10.099913 7.352036 5.456992 42 H 11.091015 12.233382 13.910219 11.583340 9.503056 43 H 9.723151 11.144946 13.113476 11.541413 9.239365 44 H 6.056336 7.087406 9.032897 8.286839 6.107789 45 H 4.864584 5.513154 7.318954 6.656115 4.598707 46 H 5.799037 6.885499 8.468985 6.399578 4.061887 47 H 5.351715 6.963003 8.869583 7.555378 5.164402 48 H 6.691918 8.110873 9.929653 8.105684 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974528 4.513832 0.000000 45 H 4.571389 7.186931 6.069475 1.770137 0.000000 46 H 3.490848 6.387327 6.050780 4.763302 4.411524 47 H 4.893553 6.870218 5.983301 4.909178 4.829090 48 H 3.557940 5.131660 4.545013 4.417845 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521464401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000011 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3125 1509. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000043 0.000000708 0.000000233 2 9 0.000000351 0.000001102 0.000000672 3 9 -0.000000390 0.000000419 -0.000000057 4 8 -0.000000140 -0.000000020 -0.000000038 5 7 0.000000607 -0.000000124 0.000000333 6 7 0.000000787 -0.000000535 0.000000235 7 7 0.000000955 -0.000000499 0.000000469 8 7 -0.000000183 -0.000000036 -0.000000118 9 7 -0.000000469 -0.000002114 -0.000001122 10 6 0.000001002 -0.000000825 0.000000357 11 6 0.000000990 -0.000000092 0.000000481 12 6 0.000000411 0.000000100 0.000000358 13 6 0.000000092 0.000000401 0.000000115 14 6 -0.000000186 0.000000599 0.000000180 15 6 -0.000000576 0.000000845 -0.000000052 16 6 -0.000000290 0.000000528 0.000000059 17 6 -0.000000102 0.000000276 0.000000050 18 6 -0.000000149 -0.000000055 -0.000000147 19 6 -0.000000462 -0.000001731 -0.000000992 20 6 -0.000000219 -0.000000514 -0.000000325 21 6 -0.000000082 -0.000000681 -0.000000337 22 6 -0.000000099 -0.000001112 -0.000000555 23 6 -0.000000371 -0.000001337 -0.000000733 24 6 -0.000000508 -0.000001173 -0.000000730 25 6 -0.000000417 -0.000000771 -0.000000558 26 6 -0.000000031 0.000000563 0.000000232 27 6 -0.000000175 0.000000392 0.000000042 28 6 -0.000000145 0.000000564 0.000000110 29 6 -0.000000045 0.000000968 0.000000352 30 6 0.000000151 0.000001129 0.000000530 31 6 0.000000193 0.000000905 0.000000493 32 1 0.000000993 -0.000001118 0.000000180 33 1 0.000000933 0.000000180 0.000000676 34 1 -0.000000124 -0.000000157 -0.000000144 35 1 -0.000000035 0.000000931 0.000000350 36 1 -0.000000038 0.000000240 0.000000067 37 1 0.000000056 -0.000000490 -0.000000158 38 1 -0.000000051 -0.000001222 -0.000000526 39 1 -0.000000654 -0.000001360 -0.000000937 40 1 -0.000000542 -0.000000620 -0.000000592 41 1 -0.000000290 0.000000098 -0.000000152 42 1 -0.000000055 0.000001104 0.000000397 43 1 0.000000275 0.000001423 0.000000727 44 1 0.000000625 0.000000471 0.000000586 45 1 0.000000542 0.000000032 0.000000339 46 1 -0.000000779 0.000000554 -0.000000277 47 1 -0.000000764 0.000001038 -0.000000072 48 1 -0.000000634 0.000001017 0.000000001 ------------------------------------------------------------------- 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 0.000000117 RMS 0.000000029 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 16 105 DE= -5.28D-11 DEPred=-4.13D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00234 0.00275 0.00312 0.00426 0.00691 Eigenvalues --- 0.00858 0.01039 0.01438 0.01617 0.01653 Eigenvalues --- 0.01825 0.01919 0.02083 0.02124 0.02130 Eigenvalues --- 0.02177 0.02191 0.02218 0.02224 0.02233 Eigenvalues --- 0.02238 0.02241 0.02263 0.02265 0.02272 Eigenvalues --- 0.02295 0.02297 0.02317 0.02370 0.02509 Eigenvalues --- 0.02539 0.02575 0.02933 0.03266 0.04397 Eigenvalues --- 0.04690 0.04964 0.05203 0.05487 0.05524 Eigenvalues --- 0.05624 0.06021 0.06768 0.06947 0.07132 Eigenvalues --- 0.07392 0.08436 0.08585 0.09545 0.12759 Eigenvalues --- 0.15281 0.15666 0.15850 0.15970 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16023 0.16095 0.16271 0.17296 0.17748 Eigenvalues --- 0.18852 0.19450 0.21325 0.22026 0.22192 Eigenvalues --- 0.22766 0.23178 0.23290 0.23437 0.23740 Eigenvalues --- 0.24156 0.24595 0.24830 0.24995 0.25000 Eigenvalues --- 0.25240 0.25736 0.25814 0.26223 0.26985 Eigenvalues --- 0.28491 0.29560 0.29873 0.30266 0.31706 Eigenvalues --- 0.32271 0.33131 0.34205 0.34585 0.34641 Eigenvalues --- 0.34715 0.34916 0.34965 0.35230 0.35518 Eigenvalues --- 0.35548 0.35573 0.35598 0.35627 0.35682 Eigenvalues --- 0.35821 0.35993 0.36034 0.36371 0.36424 Eigenvalues --- 0.38704 0.40653 0.41067 0.42669 0.42761 Eigenvalues --- 0.43327 0.43626 0.46094 0.46227 0.46983 Eigenvalues --- 0.47135 0.47292 0.47581 0.47937 0.48110 Eigenvalues --- 0.48556 0.48760 0.50342 0.51340 0.52455 Eigenvalues --- 0.52889 0.53347 0.54015 0.56490 0.60086 Eigenvalues --- 0.64733 0.67302 1.30446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.78402502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33639128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 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 -3.11454 D5 1.27099 -0.00000 0.00000 0.00001 0.00001 1.27100 D6 -0.83645 0.00000 0.00000 0.00001 0.00001 -0.83644 D7 -2.93527 -0.00000 0.00000 0.00001 0.00001 -2.93526 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 0.00000 0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 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0.00000 0.00000 0.00060 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 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.837627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926441 6.673654 2 9 0 -1.989261 10.819220 2.821690 3 9 0 2.367746 9.376065 -0.054743 4 8 0 1.084468 8.418405 4.470012 5 7 0 1.125835 11.197517 5.089249 6 7 0 2.143264 10.918511 5.935561 7 7 0 2.702135 12.623066 4.566780 8 7 0 -0.492353 7.381517 6.489984 9 7 0 3.769320 4.254681 11.990083 10 6 0 3.060291 11.796620 5.583596 11 6 0 1.480230 12.213058 4.284105 12 6 0 -0.101825 10.427956 5.115921 13 6 0 -0.055080 9.191358 4.179726 14 6 0 -1.351195 8.339270 4.373893 15 6 0 -1.368963 7.117938 3.443988 16 6 0 -1.478358 7.879581 5.803360 17 6 0 -2.193854 7.228678 8.034169 18 6 0 -0.874541 7.012732 7.765494 19 6 0 2.985397 4.722486 11.278602 20 6 0 0.121013 6.429808 8.682265 21 6 0 -0.114471 6.371342 10.060179 22 6 0 0.818214 5.810026 10.914149 23 6 0 2.013889 5.301834 10.397238 24 6 0 2.264412 5.361860 9.023760 25 6 0 1.322476 5.922353 8.177973 26 6 0 0.069846 9.649358 2.730013 27 6 0 1.179017 9.294912 1.966264 28 6 0 1.283484 9.734329 0.658424 29 6 0 0.320693 10.524810 0.057915 30 6 0 -0.791109 10.885660 0.808386 31 6 0 -0.892899 10.445728 2.114706 32 1 0 4.018835 11.848006 6.080831 33 1 0 0.825188 12.618341 3.526561 34 1 0 0.912722 7.973417 5.322993 35 1 0 -2.207696 8.974788 4.140690 36 1 0 -2.744119 7.002890 8.934781 37 1 0 -1.027559 6.782112 10.475295 38 1 0 0.628875 5.770808 11.980398 39 1 0 3.191684 4.967670 8.624600 40 1 0 1.511238 5.963529 7.112525 41 1 0 1.954028 8.677468 2.398992 42 1 0 0.441065 10.847320 -0.969032 43 1 0 -1.579575 11.502615 0.394532 44 1 0 -0.929754 11.081051 4.841406 45 1 0 -0.239999 10.104689 6.146909 46 1 0 -0.486840 6.499188 3.616897 47 1 0 -2.259950 6.514109 3.627456 48 1 0 -1.377256 7.427887 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917676 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.481997 3.871531 5.596489 2.847566 0.000000 6 N 5.977065 5.175308 6.189772 3.085355 1.352498 7 N 7.665632 5.320563 5.658030 4.506150 2.188581 8 N 2.551363 5.245466 7.415649 2.764379 4.375208 9 N 9.342028 12.661511 13.163238 9.005360 10.139650 10 C 7.254535 5.837928 6.174915 4.068941 2.084568 11 C 6.630343 4.014824 5.259450 3.819762 1.343568 12 C 4.117873 2.996497 5.825893 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875227 2.438843 3.849284 15 C 3.697789 3.804144 5.594931 2.960281 5.057061 16 C 1.734572 4.218158 7.165847 2.938745 4.277906 17 C 1.718390 6.332755 9.531525 4.986588 5.953534 18 C 2.540040 6.338229 8.789418 4.083360 5.355017 19 C 8.187416 11.551482 12.267110 7.976857 9.148338 20 C 3.984813 7.620140 9.490182 4.756663 6.053964 21 C 4.699689 8.700240 10.839807 6.072717 7.038499 22 C 6.072295 9.922793 11.637623 6.957114 7.940349 23 C 6.758200 10.190961 11.223569 6.760832 7.982636 24 C 6.291556 9.292050 9.926920 5.609934 7.129630 25 C 4.977351 7.977260 8.988789 4.476148 6.116064 26 C 5.273569 2.370001 3.620760 2.360572 3.012956 27 C 6.427565 3.618460 2.346089 2.654422 3.657290 28 C 7.590275 4.070328 1.346323 4.037259 4.668831 29 C 7.835902 3.614004 2.350049 4.948423 5.139564 30 C 6.923954 2.343795 3.605861 4.797149 4.700821 31 C 5.610592 1.356957 4.059864 3.683406 3.672653 32 H 8.042808 6.912136 6.817760 4.792433 3.126631 33 H 6.810498 3.413913 5.071251 4.312400 2.133336 34 H 4.118828 4.772486 5.744960 0.977286 3.239579 35 H 2.847528 2.278026 6.220720 3.355049 4.117368 36 H 2.453644 7.245968 10.610121 6.049456 6.881828 37 H 4.423397 8.706364 11.363908 6.572788 7.289883 38 H 6.768923 10.780678 12.683303 7.976417 8.785446 39 H 7.115220 9.734300 9.769535 5.797287 7.455028 40 H 4.919299 7.364950 7.984281 3.632000 5.624661 41 H 6.569806 4.507250 2.584573 2.261055 3.778099 42 H 8.867506 4.502982 2.590871 5.991393 6.106907 43 H 7.360176 2.554598 4.506152 5.763594 5.427034 44 H 4.183812 2.295727 6.144328 3.359272 2.073750 45 H 3.538254 3.824599 6.766959 2.722086 2.044119 46 H 4.193690 4.642446 5.468641 2.623015 5.181007 47 H 3.433613 4.388224 6.570004 3.939717 5.961098 48 H 4.592888 3.472092 4.882121 3.366828 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445693 6.432519 0.000000 9 N 9.149204 11.237179 7.628240 0.000000 10 C 1.317532 1.358383 5.738985 9.921020 0.000000 11 C 2.200630 1.319493 5.665754 11.311843 2.087747 12 C 2.439853 3.603090 3.364721 10.017444 3.477203 13 C 3.301323 4.419125 2.967158 9.999925 4.296949 14 C 4.615467 5.900644 2.476437 10.045391 5.733921 15 C 5.743521 6.938367 3.180568 10.374774 6.788687 16 C 4.729558 6.442539 1.300663 8.885582 5.999235 17 C 6.068741 8.068018 2.302818 7.749411 7.380883 18 C 5.264115 7.382427 1.381664 6.857073 6.567279 19 C 8.224840 10.370533 6.488147 1.157403 9.081964 20 C 5.637583 7.871204 2.467400 5.383584 6.858846 21 C 6.541146 8.786055 3.729550 4.825828 7.717030 22 C 7.255255 9.500303 4.874464 3.505105 8.323522 23 C 7.174285 9.384475 5.086548 2.591375 8.151586 24 C 6.358303 8.531201 4.254267 3.505662 7.339910 25 C 5.537482 7.735873 2.876121 4.827044 6.652654 26 C 4.023102 4.375568 4.426800 11.337440 4.657943 27 C 4.395585 4.489897 5.188314 11.514797 4.783599 28 C 5.476283 5.062867 6.534249 12.830136 5.627379 29 C 6.166319 5.513965 7.205057 13.913453 6.297304 30 C 5.907584 5.417274 6.681978 13.776710 6.202077 31 C 4.903136 4.865977 5.356573 12.553422 5.430084 32 H 2.098292 2.150992 6.361426 9.624973 1.081060 33 H 3.229555 2.145928 6.159717 12.257648 3.146792 34 H 3.250085 5.039156 1.920013 8.151026 4.392817 35 H 5.092198 6.131715 3.316639 10.936960 6.147877 36 H 6.943625 8.962561 3.345271 7.701455 8.240234 37 H 6.911809 9.107025 4.065517 5.629613 8.110766 38 H 8.082838 10.305997 5.830624 3.487281 9.118183 39 H 6.613821 8.678171 4.894423 3.488337 7.476599 40 H 5.131915 7.228311 2.532316 5.640006 6.225924 41 H 4.191110 4.563629 4.939685 10.716593 4.592888 42 H 7.111677 6.237862 8.277680 14.915724 7.120283 43 H 6.701023 6.082442 7.437744 14.683325 6.967150 44 H 3.266043 3.955231 4.073780 10.944597 4.121085 45 H 2.527236 4.182725 2.756274 9.189119 3.751249 46 H 5.641282 6.969485 3.005522 9.657274 6.671793 47 H 6.641867 7.926157 3.474314 10.554176 7.748313 48 H 6.090543 6.952414 4.187086 11.338852 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799090 2.544433 1.563224 0.000000 15 C 5.897791 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976849 2.526395 1.506937 2.481674 17 C 7.239193 4.809172 4.825267 3.916772 4.665026 18 C 6.686434 4.391022 4.275004 3.672854 4.350969 19 C 10.358435 8.947735 8.922408 8.919762 9.277921 20 C 7.391702 5.362243 5.284887 4.937156 5.489362 21 C 8.368497 6.395464 6.521944 6.142970 6.775333 22 C 9.240918 7.469350 7.586073 7.340188 7.892888 23 C 9.242305 7.658047 7.620137 7.538600 7.942897 24 C 8.367686 6.821701 6.596194 6.599913 6.886152 25 C 7.400004 5.630742 5.345095 5.240327 5.575292 26 C 3.313147 2.515600 1.525463 2.537328 2.998002 27 C 3.738808 3.583948 2.536362 3.621036 3.662661 28 C 4.396404 4.719054 3.806065 4.763657 4.651917 29 C 4.696317 5.076547 4.348405 5.118541 5.091876 30 C 4.359081 4.386281 3.844259 4.417085 4.634225 31 C 3.668990 3.103772 2.557281 3.122679 3.614943 32 H 3.131453 4.464016 5.221950 6.637928 7.639034 33 H 1.080374 2.860631 3.598014 4.874943 5.922462 34 H 4.401807 2.664009 1.930565 2.481927 3.077108 35 H 4.909965 2.738150 2.163835 1.091724 2.153313 36 H 8.162093 5.770310 5.884800 4.952559 5.661545 37 H 8.609008 6.547675 6.810608 6.305282 7.047596 38 H 10.072751 8.327304 8.545083 8.269014 8.869972 39 H 8.617692 7.278238 6.938150 7.076295 7.229239 40 H 6.859849 5.149709 4.633956 4.619283 4.804829 41 H 4.034665 3.830462 2.733424 3.865115 3.816598 42 H 5.526350 6.123499 5.431213 6.168416 6.054687 43 H 4.999592 5.062623 4.689743 5.088637 5.344991 44 H 2.720303 1.089660 2.184906 2.813102 4.225156 45 H 3.297643 1.089280 2.176736 2.737709 4.183423 46 H 6.079707 4.222620 2.784057 2.169344 1.091279 47 H 6.848222 4.710756 3.511996 2.171224 1.091846 48 H 5.884001 4.244485 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027140 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933603 3.763195 2.452127 2.418944 25 C 4.161033 3.753897 2.487157 3.717376 1.398332 26 C 3.869691 6.254446 5.761921 10.288483 6.767380 27 C 4.877305 7.243276 6.561746 10.530419 7.377863 28 C 6.126844 8.530637 7.910410 11.866054 8.755182 29 C 6.576014 8.989330 8.553949 12.910129 9.549258 30 C 5.870144 8.219072 7.962907 12.722898 9.093105 31 C 4.531450 6.861627 6.611898 11.479270 7.764564 32 H 6.785611 7.984436 7.082590 8.880194 7.163612 33 H 5.739860 7.647327 7.230524 11.274093 8.085486 34 H 2.440660 4.189979 3.175379 7.094632 3.780772 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742036 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644142 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784554 4.022156 2.686845 4.590156 2.148075 41 H 4.899757 7.145568 6.290587 9.775125 6.920364 42 H 7.639172 10.054600 9.629477 13.928092 10.619057 43 H 6.510918 8.775416 8.659515 13.611469 9.864679 44 H 3.387585 5.160665 5.010445 9.858867 6.122938 45 H 2.569565 3.956101 3.547204 8.105896 4.479186 46 H 2.769334 4.791486 4.198201 8.597373 5.102181 47 H 2.685136 4.464761 4.392190 9.447942 5.588129 48 H 3.436934 5.698761 5.407207 10.257762 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070866 9.025886 7.925277 6.718625 27 C 8.702404 9.609331 9.366056 8.152008 7.069658 28 C 10.082507 10.990746 10.724971 9.489970 8.430675 29 C 10.839094 11.846288 11.706750 10.527130 9.387306 30 C 10.316617 11.422715 11.445227 10.360548 9.133043 31 C 8.963097 10.091968 10.173957 9.140533 7.882386 32 H 7.931789 8.370313 8.093426 7.335456 6.839716 33 H 9.088241 10.046375 10.106953 9.216674 8.168181 34 H 5.105164 5.995850 5.839339 4.726835 3.539162 35 H 6.797049 8.065457 8.393853 7.543035 6.170829 36 H 2.929236 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263818 9.056500 8.681615 7.414658 6.433206 42 H 11.915808 12.912264 12.744343 11.544295 10.425923 43 H 11.040889 12.199070 12.305154 11.267151 10.007157 44 H 7.076839 8.229053 8.540004 7.771997 6.543500 45 H 5.409928 6.503116 6.797994 6.086278 4.904945 46 H 6.455299 7.444997 7.325321 6.172282 4.940625 47 H 6.782579 7.941455 8.097237 7.135659 5.821610 48 H 7.837342 8.942417 8.944941 7.838010 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626415 5.613601 6.430573 7.190453 7.201413 33 H 3.165421 3.688482 4.093137 4.082756 3.605978 34 H 3.200432 3.617304 4.999648 5.880574 5.636123 35 H 2.762653 4.037379 4.989129 5.046223 4.094191 36 H 7.308990 8.318929 9.601063 10.029743 9.215663 37 H 8.331554 9.142579 10.508446 11.151116 10.504482 38 H 10.046158 10.630373 12.013537 12.839046 12.368990 39 H 8.149248 8.192026 9.477458 10.607190 10.581987 40 H 5.905028 6.139420 7.478383 8.484704 8.322881 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975421 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319644 3.649074 4.727869 5.433608 5.217418 47 H 4.007885 4.724290 5.633905 5.957102 5.405100 48 H 2.671974 3.194759 3.927393 4.236595 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466966 0.000000 33 H 3.108923 4.161381 0.000000 34 H 4.434602 5.023414 4.980979 0.000000 35 H 2.827890 7.126655 4.780274 3.483905 0.000000 36 H 7.860888 8.795324 8.574502 5.230623 5.211472 37 H 9.129055 8.392895 9.261703 5.632949 6.806451 38 H 11.022819 9.122995 10.880928 7.018054 8.931553 39 H 9.437778 7.382002 9.493318 5.012862 8.081816 40 H 7.130790 6.479159 7.590542 2.756863 5.632935 41 H 3.363414 5.279363 4.251608 3.182733 4.521267 42 H 3.383811 7.968837 4.847104 6.933351 6.052402 43 H 2.132495 7.987208 4.103333 6.554122 4.562691 44 H 2.799979 5.158772 2.678040 3.644727 2.561344 45 H 4.098932 4.602303 3.784085 2.559282 3.028766 46 H 4.242244 7.414980 6.258883 2.653844 3.060114 47 H 4.428867 8.596083 6.840315 3.882045 2.514176 48 H 3.069539 7.887993 5.750288 3.754827 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744361 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815265 10.099903 7.352047 5.457006 42 H 11.091012 12.233372 13.910211 11.583348 9.503065 43 H 9.723145 11.144939 13.113472 11.541423 9.239374 44 H 6.056322 7.087394 9.032896 8.286872 6.107819 45 H 4.864566 5.513138 7.318952 6.656153 4.598745 46 H 5.799044 6.885495 8.468972 6.399545 4.061854 47 H 5.351730 6.963009 8.869579 7.555345 5.164368 48 H 6.691926 8.110872 9.929645 8.105659 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974526 4.513831 0.000000 45 H 4.571389 7.186930 6.069474 1.770137 0.000000 46 H 3.490850 6.387332 6.050784 4.763304 4.411522 47 H 4.893553 6.870219 5.983302 4.909180 4.829090 48 H 3.557936 5.131662 4.545016 4.417848 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522458804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000011 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2852 2398. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000210 0.000000669 0.000000272 2 9 0.000000362 0.000001130 0.000000646 3 9 -0.000000335 0.000000383 -0.000000098 4 8 -0.000000105 -0.000000088 -0.000000178 5 7 0.000000751 -0.000000207 0.000000477 6 7 0.000000653 -0.000000663 0.000000118 7 7 0.000001164 -0.000000452 0.000000494 8 7 -0.000000297 0.000000231 -0.000000058 9 7 -0.000000585 -0.000002018 -0.000001218 10 6 0.000000875 -0.000000746 0.000000177 11 6 0.000000734 -0.000000192 0.000000681 12 6 0.000000630 0.000000262 0.000000377 13 6 -0.000000089 0.000000305 0.000000226 14 6 -0.000000078 0.000000796 0.000000109 15 6 -0.000000685 0.000000810 -0.000000054 16 6 0.000000174 0.000000248 0.000000178 17 6 -0.000000044 0.000000182 0.000000032 18 6 -0.000000128 -0.000000086 -0.000000180 19 6 -0.000000102 -0.000001962 -0.000000673 20 6 -0.000000244 -0.000000507 -0.000000378 21 6 -0.000000124 -0.000000725 -0.000000396 22 6 -0.000000378 -0.000001036 -0.000000501 23 6 -0.000000385 -0.000001304 -0.000000835 24 6 -0.000000476 -0.000001092 -0.000000933 25 6 -0.000000493 -0.000000670 -0.000000559 26 6 0.000000074 0.000000531 0.000000224 27 6 -0.000000125 0.000000336 0.000000029 28 6 -0.000000284 0.000000622 0.000000131 29 6 0.000000019 0.000000938 0.000000337 30 6 0.000000173 0.000001133 0.000000555 31 6 0.000000100 0.000000987 0.000000440 32 1 0.000001000 -0.000001153 0.000000173 33 1 0.000000909 0.000000275 0.000000650 34 1 -0.000000213 -0.000000113 -0.000000151 35 1 -0.000000011 0.000000985 0.000000356 36 1 -0.000000065 0.000000235 0.000000056 37 1 0.000000060 -0.000000568 -0.000000153 38 1 -0.000000061 -0.000001282 -0.000000480 39 1 -0.000000588 -0.000001313 -0.000000921 40 1 -0.000000497 -0.000000594 -0.000000547 41 1 -0.000000302 0.000000078 -0.000000148 42 1 -0.000000055 0.000001103 0.000000410 43 1 0.000000279 0.000001438 0.000000749 44 1 0.000000647 0.000000461 0.000000565 45 1 0.000000481 0.000000033 0.000000345 46 1 -0.000000733 0.000000555 -0.000000253 47 1 -0.000000755 0.000001039 -0.000000069 48 1 -0.000000637 0.000001010 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002018 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 0.000000496 RMS 0.000000101 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 16 106 DE= 6.82D-12 DEPred=-6.84D-12 R=-9.98D-01 Trust test=-9.98D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00133 0.00249 0.00303 0.00430 0.00746 Eigenvalues --- 0.00854 0.01040 0.01473 0.01605 0.01668 Eigenvalues --- 0.01825 0.01920 0.02064 0.02125 0.02133 Eigenvalues --- 0.02178 0.02190 0.02218 0.02226 0.02233 Eigenvalues --- 0.02237 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02296 0.02298 0.02314 0.02383 0.02501 Eigenvalues --- 0.02531 0.02575 0.02939 0.03270 0.04398 Eigenvalues --- 0.04716 0.05027 0.05225 0.05513 0.05537 Eigenvalues --- 0.05621 0.06013 0.06766 0.06998 0.07301 Eigenvalues --- 0.07707 0.08528 0.08565 0.09553 0.12750 Eigenvalues --- 0.15418 0.15759 0.15860 0.15970 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16018 Eigenvalues --- 0.16025 0.16103 0.16286 0.17373 0.17896 Eigenvalues --- 0.18858 0.19493 0.21352 0.22026 0.22281 Eigenvalues --- 0.22604 0.23105 0.23372 0.23489 0.23738 Eigenvalues --- 0.24194 0.24574 0.24851 0.24997 0.25000 Eigenvalues --- 0.25239 0.25754 0.25837 0.26249 0.27522 Eigenvalues --- 0.28588 0.29565 0.30017 0.30310 0.32055 Eigenvalues --- 0.32330 0.33162 0.34216 0.34598 0.34661 Eigenvalues --- 0.34734 0.34961 0.34990 0.35235 0.35519 Eigenvalues --- 0.35553 0.35573 0.35597 0.35631 0.35692 Eigenvalues --- 0.35824 0.36012 0.36044 0.36363 0.36467 Eigenvalues --- 0.38791 0.40647 0.41204 0.42661 0.42815 Eigenvalues --- 0.43386 0.43823 0.46100 0.46352 0.47001 Eigenvalues --- 0.47140 0.47297 0.47575 0.47963 0.48207 Eigenvalues --- 0.48596 0.48789 0.50568 0.51309 0.52489 Eigenvalues --- 0.52902 0.53375 0.54008 0.56551 0.60155 Eigenvalues --- 0.65236 0.67375 1.30787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.71203810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19875 0.80125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 0.00000 2.54418 R5 2.65928 -0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 -0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A17 1.85717 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 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.151866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978074 7.926422 6.673647 2 9 0 -1.989256 10.819229 2.821697 3 9 0 2.367739 9.376059 -0.054749 4 8 0 1.084465 8.418395 4.470006 5 7 0 1.125844 11.197509 5.089249 6 7 0 2.143280 10.918494 5.935549 7 7 0 2.702141 12.623061 4.566779 8 7 0 -0.492354 7.381521 6.489985 9 7 0 3.769324 4.254705 11.990093 10 6 0 3.060305 11.796605 5.583584 11 6 0 1.480233 12.213057 4.284111 12 6 0 -0.101818 10.427950 5.115923 13 6 0 -0.055079 9.191355 4.179725 14 6 0 -1.351198 8.339272 4.373893 15 6 0 -1.368975 7.117944 3.443984 16 6 0 -1.478360 7.879578 5.803359 17 6 0 -2.193860 7.228660 8.034162 18 6 0 -0.874544 7.012727 7.765492 19 6 0 2.985400 4.722505 11.278610 20 6 0 0.121012 6.429809 8.682265 21 6 0 -0.114482 6.371327 10.060177 22 6 0 0.818204 5.810017 10.914149 23 6 0 2.013890 5.301846 10.397244 24 6 0 2.264424 5.361888 9.023768 25 6 0 1.322485 5.922374 8.177978 26 6 0 0.069846 9.649358 2.730013 27 6 0 1.179014 9.294908 1.966261 28 6 0 1.283479 9.734326 0.658422 29 6 0 0.320692 10.524813 0.057916 30 6 0 -0.791107 10.885667 0.808390 31 6 0 -0.892896 10.445733 2.114710 32 1 0 4.018854 11.847984 6.080811 33 1 0 0.825185 12.618349 3.526577 34 1 0 0.912722 7.973412 5.322991 35 1 0 -2.207696 8.974796 4.140695 36 1 0 -2.744127 7.002864 8.934771 37 1 0 -1.027579 6.782080 10.475290 38 1 0 0.628858 5.770787 11.980396 39 1 0 3.191704 4.967714 8.624611 40 1 0 1.511256 5.963562 7.112532 41 1 0 1.954023 8.677460 2.398986 42 1 0 0.441063 10.847325 -0.969030 43 1 0 -1.579571 11.502627 0.394539 44 1 0 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6.332760 9.531526 4.986591 5.953546 18 C 2.540040 6.338230 8.789420 4.083362 5.355019 19 C 8.187417 11.551477 12.267114 7.976857 9.148323 20 C 3.984813 7.620138 9.490184 4.756663 6.053960 21 C 4.699688 8.700242 10.839814 6.072724 7.038507 22 C 6.072294 9.922793 11.637630 6.957119 7.940352 23 C 6.758201 10.190957 11.223572 6.760832 7.982624 24 C 6.291557 9.292042 9.926918 5.609927 7.129606 25 C 4.977352 7.977253 8.988787 4.476140 6.116042 26 C 5.273573 2.370001 3.620760 2.360572 3.012956 27 C 6.427567 3.618460 2.346089 2.654421 3.657290 28 C 7.590276 4.070328 1.346324 4.037258 4.668830 29 C 7.835904 3.614004 2.350049 4.948423 5.139562 30 C 6.923958 2.343795 3.605861 4.797149 4.700819 31 C 5.610598 1.356957 4.059864 3.683406 3.672650 32 H 8.042830 6.912130 6.817748 4.792432 3.126631 33 H 6.810508 3.413908 5.071273 4.312412 2.133336 34 H 4.118832 4.772486 5.744961 0.977286 3.239577 35 H 2.847528 2.278027 6.220721 3.355049 4.117365 36 H 2.453644 7.245974 10.610122 6.049460 6.881843 37 H 4.423396 8.706370 11.363917 6.572799 7.289903 38 H 6.768922 10.780680 12.683312 7.976426 8.785455 39 H 7.115222 9.734289 9.769530 5.797275 7.454993 40 H 4.919301 7.364941 7.984273 3.631983 5.624627 41 H 6.569807 4.507250 2.584573 2.261055 3.778101 42 H 8.867508 4.502982 2.590871 5.991392 6.106906 43 H 7.360180 2.554598 4.506152 5.763594 5.427031 44 H 4.183827 2.295726 6.144329 3.359272 2.073749 45 H 3.538273 3.824599 6.766959 2.722087 2.044119 46 H 4.193679 4.642444 5.468638 2.623015 5.181009 47 H 3.433595 4.388224 6.570005 3.939717 5.961098 48 H 4.592878 3.472090 4.882122 3.366830 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445689 6.432517 0.000000 9 N 9.149187 11.237164 7.628241 0.000000 10 C 1.317532 1.358382 5.738982 9.921004 0.000000 11 C 2.200630 1.319493 5.665750 11.311829 2.087747 12 C 2.439853 3.603090 3.364714 10.017430 3.477203 13 C 3.301320 4.419127 2.967156 9.999921 4.296948 14 C 4.615466 5.900645 2.476438 10.045394 5.733921 15 C 5.743519 6.938370 3.180576 10.374788 6.788687 16 C 4.729562 6.442542 1.300663 8.885582 5.999240 17 C 6.068759 8.068032 2.302818 7.749411 7.380901 18 C 5.264121 7.382431 1.381664 6.857073 6.567286 19 C 8.224825 10.370520 6.488148 1.157403 9.081950 20 C 5.637581 7.871203 2.467400 5.383585 6.858846 21 C 6.541161 8.786067 3.729551 4.825828 7.717046 22 C 7.255262 9.500311 4.874465 3.505105 8.323532 23 C 7.174273 9.384466 5.086548 2.591375 8.151576 24 C 6.358274 8.531177 4.254267 3.505662 7.339882 25 C 5.537455 7.735853 2.876120 4.827045 6.652630 26 C 4.023096 4.375569 4.426799 11.337438 4.657938 27 C 4.395576 4.489902 5.188314 11.514797 4.783593 28 C 5.476274 5.062869 6.534249 12.830138 5.627372 29 C 6.166310 5.513963 7.205057 13.913453 6.297296 30 C 5.907577 5.417270 6.681978 13.776708 6.202069 31 C 4.903130 4.865973 5.356572 12.553419 5.430077 32 H 2.098292 2.150992 6.361424 9.624956 1.081060 33 H 3.229555 2.145928 6.159714 12.257635 3.146792 34 H 3.250079 5.039158 1.920013 8.151025 4.392815 35 H 5.092196 6.131712 3.316638 10.936959 6.147875 36 H 6.943648 8.962578 3.345271 7.701456 8.240257 37 H 6.911839 9.107051 4.065519 5.629613 8.110798 38 H 8.082855 10.306012 5.830625 3.487281 9.118203 39 H 6.613776 8.678134 4.894423 3.488337 7.476554 40 H 5.131871 7.228278 2.532316 5.640006 6.225884 41 H 4.191101 4.563637 4.939685 10.716595 4.592884 42 H 7.111668 6.237860 8.277680 14.915725 7.120274 43 H 6.701017 6.082436 7.437744 14.683322 6.967141 44 H 3.266045 3.955228 4.073772 10.944582 4.121085 45 H 2.527240 4.182725 2.756265 9.189103 3.751251 46 H 5.641281 6.969490 3.005533 9.657294 6.671794 47 H 6.641866 7.926159 3.474322 10.554193 7.748314 48 H 6.090541 6.952417 4.187093 11.338868 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390983 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976850 2.526395 1.506938 2.481673 17 C 7.239203 4.809181 4.825271 3.916772 4.665022 18 C 6.686436 4.391022 4.275005 3.672855 4.350973 19 C 10.358422 8.947722 8.922405 8.919764 9.277935 20 C 7.391699 5.362237 5.284886 4.937157 5.489370 21 C 8.368505 6.395467 6.521948 6.142971 6.775338 22 C 9.240921 7.469349 7.586076 7.340190 7.892895 23 C 9.242295 7.658036 7.620135 7.538602 7.942909 24 C 8.367665 6.821681 6.596186 6.599914 6.886168 25 C 7.399985 5.630722 5.345086 5.240328 5.575307 26 C 3.313151 2.515600 1.525463 2.537327 2.998002 27 C 3.738818 3.583948 2.536361 3.621036 3.662661 28 C 4.396412 4.719055 3.806065 4.763657 4.651917 29 C 4.696321 5.076547 4.348405 5.118541 5.091875 30 C 4.359081 4.386282 3.844259 4.417085 4.634224 31 C 3.668989 3.103772 2.557281 3.122679 3.614942 32 H 3.131453 4.464016 5.221948 6.637927 7.639034 33 H 1.080374 2.860630 3.598021 4.874945 5.922468 34 H 4.401810 2.664006 1.930565 2.481929 3.077114 35 H 4.909962 2.738148 2.163834 1.091724 2.153313 36 H 8.162106 5.770322 5.884805 4.952559 5.661539 37 H 8.609026 6.547688 6.810616 6.305284 7.047596 38 H 10.072760 8.327307 8.545088 8.269016 8.869978 39 H 8.617660 7.278211 6.938138 7.076296 7.229259 40 H 6.859819 5.149681 4.633941 4.619284 4.804849 41 H 4.034677 3.830462 2.733424 3.865114 3.816598 42 H 5.526354 6.123500 5.431213 6.168416 6.054686 43 H 4.999589 5.062623 4.689743 5.088637 5.344990 44 H 2.720299 1.089660 2.184906 2.813100 4.225154 45 H 3.297641 1.089280 2.176736 2.737708 4.183423 46 H 6.079713 4.222620 2.784056 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254449 5.761922 10.288481 6.767379 27 C 4.877306 7.243278 6.561747 10.530419 7.377864 28 C 6.126844 8.530638 7.910411 11.866055 8.755183 29 C 6.576015 8.989333 8.553950 12.910129 9.549259 30 C 5.870145 8.219075 7.962908 12.722896 9.093105 31 C 4.531451 6.861631 6.611899 11.479268 7.764563 32 H 6.785616 7.984457 7.082599 8.880180 7.163614 33 H 5.739861 7.647333 7.230524 11.274081 8.085482 34 H 2.440662 4.189983 3.175381 7.094631 3.780773 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784554 4.022159 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290589 9.775128 6.920366 42 H 7.639173 10.054602 9.629478 13.928092 10.619058 43 H 6.510919 8.775419 8.659516 13.611466 9.864678 44 H 3.387585 5.160672 5.010443 9.858852 6.122931 45 H 2.569567 3.956113 3.547203 8.105881 4.479178 46 H 2.769334 4.791482 4.198206 8.597391 5.102192 47 H 2.685134 4.464752 4.392193 9.447958 5.588136 48 H 3.436934 5.698756 5.407210 10.257777 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070869 9.025885 7.925271 6.718619 27 C 8.702409 9.609336 9.366057 8.152003 7.069653 28 C 10.082512 10.990752 10.724972 9.489967 8.430672 29 C 10.839099 11.846292 11.706750 10.527127 9.387302 30 C 10.316620 11.422718 11.445225 10.360543 9.133038 31 C 8.963100 10.091970 10.173954 9.140527 7.882380 32 H 7.931809 8.370327 8.093417 7.335425 6.839691 33 H 9.088245 10.046375 10.106943 9.216656 8.168165 34 H 5.105170 5.995854 5.839339 4.726829 3.539155 35 H 6.797048 8.065456 8.393852 7.543034 6.170828 36 H 2.929234 4.246296 5.260325 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263825 9.056506 8.681617 7.414654 6.433202 42 H 11.915813 12.912268 12.744344 11.544292 10.425920 43 H 11.040892 12.199071 12.305151 11.267145 10.007152 44 H 7.076839 8.229049 8.539991 7.771977 6.543481 45 H 5.409930 6.503113 6.797980 6.086254 4.904922 46 H 6.455306 7.445009 7.325338 6.172304 4.940645 47 H 6.782581 7.941461 8.097251 7.135679 5.821630 48 H 7.837346 8.942425 8.944954 7.838026 6.554884 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626408 5.613591 6.430561 7.190441 7.201403 33 H 3.165433 3.688502 4.093157 4.082771 3.605985 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308994 8.318931 9.601065 10.029745 9.215667 37 H 8.331562 9.142588 10.508455 11.151124 10.504489 38 H 10.046163 10.630381 12.013545 12.839052 12.368994 39 H 8.149238 8.192018 9.477451 10.607183 10.581979 40 H 5.905017 6.139410 7.478374 8.484696 8.322873 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987939 4.920308 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319642 3.649072 4.727866 5.433605 5.217415 47 H 4.007885 4.724290 5.633905 5.957102 5.405100 48 H 2.671974 3.194760 3.927394 4.236594 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466959 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023411 4.980985 0.000000 35 H 2.827891 7.126653 4.780271 3.483906 0.000000 36 H 7.860892 8.795350 8.574510 5.230627 5.211471 37 H 9.129063 8.392933 9.261716 5.632959 6.806450 38 H 11.022823 9.123021 10.880933 7.018061 8.931552 39 H 9.437768 7.381952 9.493292 5.012851 8.081815 40 H 7.130781 6.479114 7.590518 2.756846 5.632934 41 H 3.363414 5.279355 4.251629 3.182733 4.521267 42 H 3.383811 7.968824 4.847119 6.933352 6.052403 43 H 2.132495 7.987197 4.103334 6.554122 4.562692 44 H 2.799980 5.158773 2.678034 3.644724 2.561340 45 H 4.098933 4.602306 3.784081 2.559278 3.028764 46 H 4.242242 7.414980 6.258891 2.653852 3.060114 47 H 4.428867 8.596083 6.840319 3.882050 2.514176 48 H 3.069538 7.887991 5.750296 3.754834 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316998 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815276 10.099912 7.352039 5.456995 42 H 11.091014 12.233380 13.910217 11.583342 9.503058 43 H 9.723148 11.144945 13.113475 11.541414 9.239366 44 H 6.056332 7.087403 9.032897 8.286845 6.107794 45 H 4.864580 5.513152 7.318954 6.656122 4.598713 46 H 5.799038 6.885498 8.468982 6.399570 4.061880 47 H 5.351719 6.963004 8.869581 7.555371 5.164395 48 H 6.691919 8.110873 9.929651 8.105679 5.719893 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490849 6.387328 6.050781 4.763302 4.411523 47 H 4.893553 6.870218 5.983301 4.909178 4.829090 48 H 3.557939 5.131661 4.545014 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521510267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000008 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1353 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1509. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000023 0.000000703 0.000000247 2 9 0.000000340 0.000001107 0.000000648 3 9 -0.000000366 0.000000411 -0.000000071 4 8 -0.000000146 -0.000000035 -0.000000105 5 7 0.000000696 -0.000000184 0.000000372 6 7 0.000000734 -0.000000554 0.000000282 7 7 0.000001060 -0.000000521 0.000000459 8 7 -0.000000171 0.000000036 -0.000000127 9 7 -0.000000499 -0.000002093 -0.000001149 10 6 0.000000877 -0.000000792 0.000000263 11 6 0.000000927 -0.000000068 0.000000523 12 6 0.000000475 0.000000154 0.000000392 13 6 0.000000054 0.000000360 0.000000152 14 6 -0.000000169 0.000000629 0.000000176 15 6 -0.000000600 0.000000836 -0.000000062 16 6 -0.000000224 0.000000479 0.000000045 17 6 -0.000000089 0.000000266 0.000000048 18 6 -0.000000190 -0.000000094 -0.000000089 19 6 -0.000000358 -0.000001798 -0.000000898 20 6 -0.000000223 -0.000000510 -0.000000340 21 6 -0.000000093 -0.000000680 -0.000000339 22 6 -0.000000176 -0.000001081 -0.000000529 23 6 -0.000000387 -0.000001321 -0.000000769 24 6 -0.000000492 -0.000001167 -0.000000793 25 6 -0.000000430 -0.000000759 -0.000000563 26 6 0.000000025 0.000000547 0.000000222 27 6 -0.000000183 0.000000386 0.000000059 28 6 -0.000000167 0.000000570 0.000000118 29 6 -0.000000037 0.000000960 0.000000345 30 6 0.000000139 0.000001133 0.000000547 31 6 0.000000191 0.000000927 0.000000491 32 1 0.000000976 -0.000001129 0.000000181 33 1 0.000000917 0.000000204 0.000000650 34 1 -0.000000176 -0.000000124 -0.000000178 35 1 -0.000000015 0.000000936 0.000000354 36 1 -0.000000039 0.000000244 0.000000065 37 1 0.000000065 -0.000000499 -0.000000159 38 1 -0.000000048 -0.000001228 -0.000000513 39 1 -0.000000642 -0.000001361 -0.000000936 40 1 -0.000000534 -0.000000623 -0.000000584 41 1 -0.000000287 0.000000093 -0.000000150 42 1 -0.000000054 0.000001104 0.000000395 43 1 0.000000274 0.000001424 0.000000729 44 1 0.000000657 0.000000467 0.000000593 45 1 0.000000524 0.000000039 0.000000345 46 1 -0.000000765 0.000000553 -0.000000269 47 1 -0.000000757 0.000001042 -0.000000072 48 1 -0.000000636 0.000001013 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 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 0.000000066 RMS 0.000000017 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 16 107 DE= -1.86D-11 DEPred=-4.15D-11 R= 4.49D-01 Trust test= 4.49D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00237 0.00271 0.00309 0.00429 0.00691 Eigenvalues --- 0.00858 0.01039 0.01437 0.01620 0.01658 Eigenvalues --- 0.01824 0.01920 0.02091 0.02124 0.02132 Eigenvalues --- 0.02177 0.02191 0.02218 0.02225 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02272 Eigenvalues --- 0.02295 0.02297 0.02318 0.02380 0.02507 Eigenvalues --- 0.02541 0.02573 0.02936 0.03265 0.04404 Eigenvalues --- 0.04678 0.04972 0.05213 0.05493 0.05525 Eigenvalues --- 0.05625 0.06016 0.06771 0.06944 0.07140 Eigenvalues --- 0.07398 0.08459 0.08560 0.09545 0.12755 Eigenvalues --- 0.15275 0.15662 0.15851 0.15972 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16011 0.16014 Eigenvalues --- 0.16023 0.16099 0.16272 0.17311 0.17751 Eigenvalues --- 0.18847 0.19431 0.21332 0.22026 0.22193 Eigenvalues --- 0.22771 0.23173 0.23293 0.23429 0.23731 Eigenvalues --- 0.24185 0.24595 0.24830 0.24997 0.25000 Eigenvalues --- 0.25243 0.25709 0.25798 0.26217 0.27064 Eigenvalues --- 0.28608 0.29569 0.29859 0.30253 0.31774 Eigenvalues --- 0.32265 0.33143 0.34228 0.34585 0.34645 Eigenvalues --- 0.34720 0.34913 0.34967 0.35228 0.35518 Eigenvalues --- 0.35546 0.35572 0.35598 0.35625 0.35687 Eigenvalues --- 0.35823 0.35999 0.36030 0.36356 0.36466 Eigenvalues --- 0.38738 0.40661 0.41259 0.42677 0.42781 Eigenvalues --- 0.43323 0.43658 0.46079 0.46212 0.47000 Eigenvalues --- 0.47127 0.47291 0.47589 0.47987 0.48127 Eigenvalues --- 0.48553 0.48738 0.50371 0.51383 0.52500 Eigenvalues --- 0.52897 0.53431 0.54017 0.56484 0.60074 Eigenvalues --- 0.64707 0.67412 1.30547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.22118548D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86610 0.13390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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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0.00000 3.14145 D97 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00428 0.00000 -0.00000 0.00000 -0.00000 0.00427 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01493 -0.00000 0.00000 -0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 -0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 -0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.427464D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978074 7.926422 6.673648 2 9 0 -1.989257 10.819229 2.821696 3 9 0 2.367740 9.376060 -0.054748 4 8 0 1.084465 8.418396 4.470007 5 7 0 1.125843 11.197510 5.089249 6 7 0 2.143277 10.918496 5.935553 7 7 0 2.702143 12.623059 4.566779 8 7 0 -0.492354 7.381521 6.489985 9 7 0 3.769325 4.254704 11.990092 10 6 0 3.060303 11.796605 5.583587 11 6 0 1.480235 12.213055 4.284110 12 6 0 -0.101819 10.427951 5.115923 13 6 0 -0.055080 9.191356 4.179725 14 6 0 -1.351198 8.339272 4.373893 15 6 0 -1.368975 7.117944 3.443984 16 6 0 -1.478360 7.879578 5.803359 17 6 0 -2.193860 7.228660 8.034162 18 6 0 -0.874544 7.012727 7.765492 19 6 0 2.985401 4.722505 11.278609 20 6 0 0.121012 6.429809 8.682265 21 6 0 -0.114481 6.371328 10.060177 22 6 0 0.818206 5.810018 10.914149 23 6 0 2.013891 5.301846 10.397243 24 6 0 2.264423 5.361886 9.023767 25 6 0 1.322485 5.922373 8.177977 26 6 0 0.069845 9.649358 2.730013 27 6 0 1.179014 9.294908 1.966262 28 6 0 1.283480 9.734327 0.658423 29 6 0 0.320692 10.524813 0.057916 30 6 0 -0.791108 10.885667 0.808390 31 6 0 -0.892897 10.445733 2.114710 32 1 0 4.018851 11.847985 6.080816 33 1 0 0.825189 12.618345 3.526573 34 1 0 0.912721 7.973413 5.322991 35 1 0 -2.207696 8.974795 4.140695 36 1 0 -2.744127 7.002865 8.934771 37 1 0 -1.027577 6.782083 10.475290 38 1 0 0.628860 5.770790 11.980396 39 1 0 3.191703 4.967711 8.624610 40 1 0 1.511254 5.963559 7.112531 41 1 0 1.954023 8.677461 2.398987 42 1 0 0.441064 10.847325 -0.969030 43 1 0 -1.579571 11.502626 0.394538 44 1 0 -0.929747 11.081050 4.841411 45 1 0 -0.239992 10.104683 6.146911 46 1 0 -0.486853 6.499190 3.616889 47 1 0 -2.259963 6.514118 3.627454 48 1 0 -1.377271 7.427896 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917685 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647827 4.234228 4.799720 0.000000 5 N 5.482013 3.871530 5.596490 2.847568 0.000000 6 N 5.977084 5.175306 6.189765 3.085354 1.352498 7 N 7.665648 5.320559 5.658033 4.506155 2.188581 8 N 2.551363 5.245465 7.415649 2.764377 4.375202 9 N 9.342028 12.661506 13.163240 9.005359 10.139634 10 C 7.254554 5.837924 6.174909 4.068942 2.084567 11 C 6.630357 4.014820 5.259457 3.819768 1.343568 12 C 4.117887 2.996498 5.825893 2.421319 1.449167 13 C 4.045195 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875227 2.438842 3.849284 15 C 3.697779 3.804143 5.594930 2.960281 5.057062 16 C 1.734572 4.218160 7.165846 2.938745 4.277908 17 C 1.718390 6.332760 9.531525 4.986591 5.953545 18 C 2.540040 6.338230 8.789419 4.083362 5.355019 19 C 8.187417 11.551478 12.267112 7.976856 9.148323 20 C 3.984813 7.620139 9.490183 4.756663 6.053959 21 C 4.699688 8.700242 10.839812 6.072723 7.038505 22 C 6.072294 9.922794 11.637628 6.957119 7.940350 23 C 6.758201 10.190958 11.223570 6.760832 7.982623 24 C 6.291556 9.292043 9.926917 5.609928 7.129607 25 C 4.977352 7.977254 8.988786 4.476141 6.116043 26 C 5.273573 2.370001 3.620760 2.360572 3.012956 27 C 6.427567 3.618460 2.346089 2.654421 3.657290 28 C 7.590276 4.070328 1.346324 4.037258 4.668831 29 C 7.835905 3.614004 2.350049 4.948423 5.139563 30 C 6.923959 2.343795 3.605861 4.797149 4.700820 31 C 5.610598 1.356957 4.059864 3.683406 3.672651 32 H 8.042827 6.912132 6.817751 4.792432 3.126631 33 H 6.810509 3.413909 5.071266 4.312408 2.133336 34 H 4.118831 4.772486 5.744960 0.977286 3.239577 35 H 2.847529 2.278027 6.220721 3.355049 4.117366 36 H 2.453644 7.245975 10.610122 6.049460 6.881842 37 H 4.423396 8.706370 11.363916 6.572798 7.289900 38 H 6.768922 10.780680 12.683310 7.976424 8.785453 39 H 7.115221 9.734291 9.769529 5.797276 7.454995 40 H 4.919301 7.364942 7.984273 3.631984 5.624629 41 H 6.569807 4.507250 2.584573 2.261054 3.778100 42 H 8.867508 4.502982 2.590871 5.991392 6.106906 43 H 7.360181 2.554598 4.506152 5.763593 5.427032 44 H 4.183827 2.295727 6.144329 3.359272 2.073749 45 H 3.538272 3.824599 6.766959 2.722087 2.044119 46 H 4.193680 4.642444 5.468637 2.623015 5.181008 47 H 3.433596 4.388224 6.570004 3.939717 5.961098 48 H 4.592878 3.472090 4.882122 3.366830 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432515 0.000000 9 N 9.149186 11.237162 7.628241 0.000000 10 C 1.317532 1.358382 5.738981 9.921002 0.000000 11 C 2.200630 1.319493 5.665750 11.311827 2.087747 12 C 2.439853 3.603090 3.364715 10.017431 3.477203 13 C 3.301321 4.419126 2.967156 9.999921 4.296948 14 C 4.615467 5.900644 2.476438 10.045394 5.733921 15 C 5.743520 6.938368 3.180575 10.374788 6.788687 16 C 4.729562 6.442541 1.300663 8.885582 5.999238 17 C 6.068757 8.068031 2.302818 7.749411 7.380899 18 C 5.264119 7.382430 1.381664 6.857073 6.567284 19 C 8.224824 10.370518 6.488148 1.157403 9.081948 20 C 5.637579 7.871201 2.467400 5.383585 6.858844 21 C 6.541157 8.786064 3.729550 4.825828 7.717042 22 C 7.255259 9.500308 4.874465 3.505105 8.323528 23 C 7.174272 9.384464 5.086548 2.591375 8.151574 24 C 6.358275 8.531176 4.254267 3.505662 7.339882 25 C 5.537456 7.735852 2.876121 4.827045 6.652630 26 C 4.023098 4.375568 4.426799 11.337438 4.657939 27 C 4.395579 4.489899 5.188313 11.514796 4.783594 28 C 5.476277 5.062867 6.534249 12.830137 5.627374 29 C 6.166313 5.513963 7.205057 13.913452 6.297298 30 C 5.907579 5.417270 6.681978 13.776708 6.202071 31 C 4.903132 4.865974 5.356572 12.553419 5.430079 32 H 2.098292 2.150992 6.361422 9.624953 1.081060 33 H 3.229555 2.145928 6.159713 12.257634 3.146792 34 H 3.250080 5.039156 1.920012 8.151025 4.392814 35 H 5.092196 6.131712 3.316638 10.936959 6.147875 36 H 6.943644 8.962577 3.345271 7.701456 8.240254 37 H 6.911834 9.107047 4.065519 5.629613 8.110793 38 H 8.082850 10.306008 5.830625 3.487281 9.118198 39 H 6.613779 8.678134 4.894423 3.488337 7.476555 40 H 5.131874 7.228278 2.532316 5.640006 6.225885 41 H 4.191104 4.563633 4.939685 10.716594 4.592885 42 H 7.111671 6.237859 8.277680 14.915724 7.120276 43 H 6.701019 6.082437 7.437744 14.683322 6.967144 44 H 3.266044 3.955229 4.073773 10.944583 4.121085 45 H 2.527239 4.182725 2.756266 9.189104 3.751251 46 H 5.641282 6.969488 3.005532 9.657293 6.671793 47 H 6.641867 7.926158 3.474322 10.554192 7.748313 48 H 6.090542 6.952416 4.187092 11.338867 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390982 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897793 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976850 2.526395 1.506938 2.481673 17 C 7.239203 4.809181 4.825271 3.916772 4.665022 18 C 6.686435 4.391022 4.275005 3.672855 4.350972 19 C 10.358421 8.947723 8.922405 8.919764 9.277934 20 C 7.391698 5.362238 5.284886 4.937157 5.489369 21 C 8.368503 6.395467 6.521947 6.142971 6.775337 22 C 9.240919 7.469349 7.586075 7.340189 7.892895 23 C 9.242294 7.658036 7.620135 7.538602 7.942908 24 C 8.367665 6.821683 6.596186 6.599914 6.886167 25 C 7.399985 5.630724 5.345087 5.240328 5.575306 26 C 3.313150 2.515600 1.525463 2.537327 2.998002 27 C 3.738814 3.583948 2.536361 3.621036 3.662660 28 C 4.396409 4.719055 3.806065 4.763657 4.651916 29 C 4.696319 5.076548 4.348405 5.118541 5.091875 30 C 4.359081 4.386282 3.844259 4.417085 4.634224 31 C 3.668989 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464016 5.221948 6.637927 7.639034 33 H 1.080374 2.860630 3.598019 4.874944 5.922465 34 H 4.401808 2.664006 1.930565 2.481928 3.077114 35 H 4.909963 2.738148 2.163834 1.091724 2.153313 36 H 8.162106 5.770321 5.884805 4.952559 5.661539 37 H 8.609024 6.547686 6.810615 6.305284 7.047596 38 H 10.072758 8.327307 8.545087 8.269016 8.869977 39 H 8.617660 7.278213 6.938139 7.076296 7.229257 40 H 6.859820 5.149684 4.633943 4.619284 4.804847 41 H 4.034673 3.830462 2.733424 3.865114 3.816598 42 H 5.526353 6.123500 5.431213 6.168416 6.054686 43 H 4.999589 5.062624 4.689743 5.088637 5.344990 44 H 2.720300 1.089660 2.184906 2.813101 4.225155 45 H 3.297642 1.089280 2.176736 2.737708 4.183423 46 H 6.079710 4.222620 2.784056 2.169344 1.091279 47 H 6.848224 4.710756 3.511996 2.171224 1.091846 48 H 5.884004 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254449 5.761922 10.288481 6.767379 27 C 4.877305 7.243278 6.561746 10.530419 7.377863 28 C 6.126844 8.530638 7.910411 11.866054 8.755182 29 C 6.576015 8.989333 8.553950 12.910128 9.549258 30 C 5.870145 8.219075 7.962908 12.722896 9.093105 31 C 4.531451 6.861631 6.611899 11.479268 7.764563 32 H 6.785615 7.984454 7.082596 8.880177 7.163611 33 H 5.739861 7.647334 7.230524 11.274080 8.085482 34 H 2.440661 4.189982 3.175381 7.094631 3.780772 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022158 2.686846 4.590156 2.148075 41 H 4.899756 7.145568 6.290588 9.775126 6.920365 42 H 7.639173 10.054602 9.629478 13.928092 10.619058 43 H 6.510919 8.775420 8.659516 13.611467 9.864679 44 H 3.387586 5.160673 5.010444 9.858853 6.122932 45 H 2.569567 3.956112 3.547204 8.105882 4.479179 46 H 2.769334 4.791483 4.198206 8.597390 5.102191 47 H 2.685134 4.464753 4.392192 9.447957 5.588136 48 H 3.436934 5.698757 5.407210 10.257776 6.537305 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031859 9.070868 9.025884 7.925271 6.718619 27 C 8.702408 9.609335 9.366056 8.152003 7.069653 28 C 10.082511 10.990750 10.724971 9.489967 8.430671 29 C 10.839098 11.846291 11.706750 10.527126 9.387302 30 C 10.316620 11.422717 11.445225 10.360543 9.133038 31 C 8.963100 10.091970 10.173954 9.140527 7.882380 32 H 7.931804 8.370321 8.093414 7.335425 6.839690 33 H 9.088244 10.046375 10.106942 9.216655 8.168165 34 H 5.105169 5.995853 5.839339 4.726829 3.539155 35 H 6.797048 8.065456 8.393852 7.543034 6.170828 36 H 2.929235 4.246296 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263824 9.056505 8.681616 7.414653 6.433201 42 H 11.915812 12.912267 12.744343 11.544292 10.425920 43 H 11.040892 12.199071 12.305152 11.267146 10.007152 44 H 7.076839 8.229050 8.539992 7.771979 6.543483 45 H 5.409930 6.503113 6.797982 6.086256 4.904925 46 H 6.455306 7.445008 7.325337 6.172302 4.940643 47 H 6.782581 7.941461 8.097251 7.135678 5.821628 48 H 7.837346 8.942424 8.944954 7.838025 6.554882 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626410 5.613594 6.430564 7.190444 7.201405 33 H 3.165429 3.688495 4.093150 4.082766 3.605982 34 H 3.200432 3.617304 4.999648 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308994 8.318931 9.601065 10.029745 9.215667 37 H 8.331561 9.142587 10.508454 11.151123 10.504489 38 H 10.046162 10.630379 12.013544 12.839051 12.368994 39 H 8.149238 8.192018 9.477451 10.607183 10.581979 40 H 5.905018 6.139410 7.478374 8.484696 8.322873 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319642 3.649071 4.727865 5.433605 5.217415 47 H 4.007885 4.724290 5.633905 5.957102 5.405100 48 H 2.671974 3.194760 3.927394 4.236594 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466961 0.000000 33 H 3.108926 4.161381 0.000000 34 H 4.434602 5.023411 4.980982 0.000000 35 H 2.827892 7.126653 4.780271 3.483905 0.000000 36 H 7.860893 8.795347 8.574511 5.230627 5.211472 37 H 9.129062 8.392926 9.261715 5.632957 6.806450 38 H 11.022822 9.123014 10.880932 7.018060 8.931552 39 H 9.437769 7.381953 9.493291 5.012852 8.081815 40 H 7.130781 6.479116 7.590518 2.756847 5.632934 41 H 3.363414 5.279357 4.251622 3.182733 4.521267 42 H 3.383811 7.968827 4.847114 6.933351 6.052403 43 H 2.132495 7.987200 4.103333 6.554122 4.562692 44 H 2.799980 5.158772 2.678036 3.644724 2.561341 45 H 4.098933 4.602305 3.784082 2.559279 3.028764 46 H 4.242242 7.414980 6.258888 2.653851 3.060114 47 H 4.428867 8.596082 6.840317 3.882050 2.514176 48 H 3.069538 7.887991 5.750293 3.754833 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221517 8.815274 10.099910 7.352038 5.456995 42 H 11.091014 12.233379 13.910216 11.583342 9.503058 43 H 9.723149 11.144944 13.113475 11.541415 9.239367 44 H 6.056333 7.087403 9.032897 8.286848 6.107797 45 H 4.864579 5.513150 7.318954 6.656125 4.598717 46 H 5.799038 6.885498 8.468981 6.399568 4.061878 47 H 5.351719 6.963004 8.869581 7.555369 5.164393 48 H 6.691920 8.110873 9.929651 8.105677 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490848 6.387328 6.050781 4.763302 4.411523 47 H 4.893553 6.870218 5.983302 4.909179 4.829090 48 H 3.557939 5.131661 4.545014 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522095684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1619 1400. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000055 0.000000685 0.000000241 2 9 0.000000346 0.000001118 0.000000668 3 9 -0.000000358 0.000000406 -0.000000082 4 8 -0.000000145 -0.000000039 -0.000000074 5 7 0.000000641 -0.000000167 0.000000416 6 7 0.000000853 -0.000000641 0.000000169 7 7 0.000001003 -0.000000483 0.000000551 8 7 -0.000000161 0.000000054 -0.000000197 9 7 -0.000000504 -0.000002087 -0.000001148 10 6 0.000000915 -0.000000781 0.000000270 11 6 0.000000929 -0.000000037 0.000000479 12 6 0.000000436 0.000000141 0.000000368 13 6 0.000000058 0.000000345 0.000000121 14 6 -0.000000167 0.000000650 0.000000197 15 6 -0.000000608 0.000000835 -0.000000058 16 6 -0.000000265 0.000000507 0.000000020 17 6 -0.000000095 0.000000260 0.000000020 18 6 -0.000000220 -0.000000107 0.000000024 19 6 -0.000000340 -0.000001811 -0.000000888 20 6 -0.000000210 -0.000000507 -0.000000354 21 6 -0.000000093 -0.000000698 -0.000000335 22 6 -0.000000203 -0.000001087 -0.000000523 23 6 -0.000000400 -0.000001313 -0.000000776 24 6 -0.000000475 -0.000001154 -0.000000805 25 6 -0.000000429 -0.000000743 -0.000000561 26 6 0.000000001 0.000000575 0.000000211 27 6 -0.000000203 0.000000392 0.000000070 28 6 -0.000000172 0.000000568 0.000000128 29 6 -0.000000038 0.000000967 0.000000339 30 6 0.000000129 0.000001141 0.000000558 31 6 0.000000229 0.000000886 0.000000479 32 1 0.000000985 -0.000001139 0.000000173 33 1 0.000000911 0.000000209 0.000000683 34 1 -0.000000143 -0.000000137 -0.000000161 35 1 -0.000000011 0.000000925 0.000000360 36 1 -0.000000037 0.000000240 0.000000063 37 1 0.000000058 -0.000000516 -0.000000160 38 1 -0.000000052 -0.000001243 -0.000000518 39 1 -0.000000633 -0.000001346 -0.000000932 40 1 -0.000000524 -0.000000611 -0.000000585 41 1 -0.000000292 0.000000091 -0.000000158 42 1 -0.000000053 0.000001106 0.000000391 43 1 0.000000277 0.000001429 0.000000729 44 1 0.000000642 0.000000462 0.000000591 45 1 0.000000522 0.000000047 0.000000344 46 1 -0.000000768 0.000000552 -0.000000272 47 1 -0.000000754 0.000001044 -0.000000075 48 1 -0.000000637 0.000001012 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 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 0.000000151 RMS 0.000000033 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 16 108 Trust test= 0.00D+00 RLast= 9.35D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00210 0.00251 0.00302 0.00431 0.00708 Eigenvalues --- 0.00854 0.01034 0.01454 0.01613 0.01656 Eigenvalues --- 0.01824 0.01918 0.02071 0.02125 0.02131 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02271 Eigenvalues --- 0.02296 0.02297 0.02314 0.02377 0.02505 Eigenvalues --- 0.02534 0.02568 0.02935 0.03268 0.04408 Eigenvalues --- 0.04701 0.04960 0.05225 0.05488 0.05535 Eigenvalues --- 0.05620 0.06016 0.06765 0.06994 0.07342 Eigenvalues --- 0.07436 0.08484 0.08527 0.09539 0.12727 Eigenvalues --- 0.15281 0.15726 0.15852 0.15972 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16017 Eigenvalues --- 0.16024 0.16103 0.16265 0.17340 0.17757 Eigenvalues --- 0.18814 0.19501 0.21312 0.22024 0.22251 Eigenvalues --- 0.22796 0.23151 0.23334 0.23436 0.23735 Eigenvalues --- 0.24209 0.24588 0.24852 0.24996 0.25000 Eigenvalues --- 0.25231 0.25735 0.25814 0.26235 0.27424 Eigenvalues --- 0.28654 0.29566 0.29960 0.30280 0.31980 Eigenvalues --- 0.32287 0.33162 0.34207 0.34588 0.34657 Eigenvalues --- 0.34733 0.34924 0.34975 0.35226 0.35518 Eigenvalues --- 0.35546 0.35574 0.35597 0.35629 0.35691 Eigenvalues --- 0.35823 0.36000 0.36041 0.36363 0.36502 Eigenvalues --- 0.38794 0.40680 0.41251 0.42662 0.42800 Eigenvalues --- 0.43367 0.43689 0.46101 0.46368 0.47013 Eigenvalues --- 0.47115 0.47292 0.47615 0.48009 0.48071 Eigenvalues --- 0.48573 0.48754 0.50319 0.51285 0.52505 Eigenvalues --- 0.52897 0.53389 0.54010 0.56540 0.60119 Eigenvalues --- 0.65136 0.67407 1.30727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.38527827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10088246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14201 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A41 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10734 -0.00000 0.00000 0.00000 0.00000 2.10735 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08384 A65 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 0.00000 0.00000 3.14187 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 -3.11455 D5 1.27100 -0.00000 0.00000 -0.00001 -0.00001 1.27098 D6 -0.83645 -0.00000 0.00000 -0.00001 -0.00001 -0.83646 D7 -2.93527 0.00000 0.00000 -0.00001 -0.00001 -2.93528 D8 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 0.00000 0.00000 0.00001 0.00001 3.11825 D10 -0.00150 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-0.00000 -0.00000 0.00060 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 0.000141 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.505333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926404 6.673639 2 9 0 -1.989243 10.819242 2.821711 3 9 0 2.367729 9.376050 -0.054758 4 8 0 1.084466 8.418376 4.469997 5 7 0 1.125859 11.197501 5.089241 6 7 0 2.143321 10.918468 5.935504 7 7 0 2.702128 12.623084 4.566772 8 7 0 -0.492354 7.381520 6.489988 9 7 0 3.769319 4.254726 11.990113 10 6 0 3.060328 11.796598 5.583540 11 6 0 1.480216 12.213078 4.284126 12 6 0 -0.101800 10.427938 5.115929 13 6 0 -0.055073 9.191346 4.179724 14 6 0 -1.351197 8.339273 4.373894 15 6 0 -1.368987 7.117948 3.443980 16 6 0 -1.478360 7.879573 5.803358 17 6 0 -2.193867 7.228643 8.034155 18 6 0 -0.874547 7.012719 7.765491 19 6 0 2.985396 4.722522 11.278626 20 6 0 0.121008 6.429807 8.682268 21 6 0 -0.114500 6.371304 10.060177 22 6 0 0.818186 5.810000 10.914153 23 6 0 2.013886 5.301856 10.397255 24 6 0 2.264434 5.361918 9.023783 25 6 0 1.322496 5.922399 8.177989 26 6 0 0.069849 9.649355 2.730014 27 6 0 1.179012 9.294900 1.966257 28 6 0 1.283475 9.734323 0.658419 29 6 0 0.320691 10.524819 0.057919 30 6 0 -0.791103 10.885678 0.808399 31 6 0 -0.892889 10.445740 2.114718 32 1 0 4.018890 11.847970 6.080742 33 1 0 0.825142 12.618388 3.526624 34 1 0 0.912725 7.973398 5.322984 35 1 0 -2.207691 8.974803 4.140700 36 1 0 -2.744137 7.002841 8.934761 37 1 0 -1.027610 6.782037 10.475284 38 1 0 0.628828 5.770755 11.980398 39 1 0 3.191726 4.967765 8.624632 40 1 0 1.511278 5.963601 7.112546 41 1 0 1.954018 8.677445 2.398976 42 1 0 0.441060 10.847333 -0.969026 43 1 0 -1.579564 11.502645 0.394554 44 1 0 -0.929732 11.081036 4.841430 45 1 0 -0.239960 10.104665 6.146917 46 1 0 -0.486870 6.499186 3.616879 47 1 0 -2.259979 6.514128 3.627450 48 1 0 -1.377284 7.427904 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917689 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647833 4.234228 4.799720 0.000000 5 N 5.482034 3.871515 5.596486 2.847580 0.000000 6 N 5.977126 5.175291 6.189721 3.085344 1.352498 7 N 7.665667 5.320531 5.658055 4.506192 2.188581 8 N 2.551363 5.245461 7.415654 2.764380 4.375204 9 N 9.342028 12.661497 13.163257 9.005363 10.139627 10 C 7.254590 5.837901 6.174881 4.068955 2.084567 11 C 6.630365 4.014795 5.259498 3.819808 1.343569 12 C 4.117902 2.996498 5.825894 2.421321 1.449167 13 C 4.045201 2.869714 4.882103 1.407228 2.499295 14 C 2.847110 2.994432 5.875226 2.438842 3.849285 15 C 3.697767 3.804145 5.594930 2.960280 5.057064 16 C 1.734572 4.218160 7.165847 2.938748 4.277915 17 C 1.718390 6.332760 9.531529 4.986598 5.953565 18 C 2.540040 6.338227 8.789425 4.083367 5.355029 19 C 8.187417 11.551469 12.267128 7.976861 9.148318 20 C 3.984813 7.620133 9.490192 4.756668 6.053964 21 C 4.699687 8.700241 10.839828 6.072737 7.038527 22 C 6.072293 9.922791 11.637646 6.957132 7.940367 23 C 6.758201 10.190950 11.223584 6.760836 7.982621 24 C 6.291558 9.292031 9.926925 5.609922 7.129586 25 C 4.977353 7.977243 8.988790 4.476133 6.116023 26 C 5.273576 2.370001 3.620760 2.360571 3.012949 27 C 6.427568 3.618460 2.346089 2.654421 3.657287 28 C 7.590276 4.070328 1.346324 4.037258 4.668824 29 C 7.835904 3.614004 2.350049 4.948422 5.139552 30 C 6.923959 2.343795 3.605862 4.797149 4.700807 31 C 5.610600 1.356958 4.059864 3.683406 3.672639 32 H 8.042872 6.912107 6.817703 4.792438 3.126630 33 H 6.810500 3.413882 5.071354 4.312459 2.133337 34 H 4.118839 4.772485 5.744961 0.977286 3.239584 35 H 2.847529 2.278027 6.220719 3.355048 4.117362 36 H 2.453643 7.245975 10.610125 6.049468 6.881864 37 H 4.423394 8.706374 11.363935 6.572819 7.289939 38 H 6.768920 10.780680 12.683332 7.976442 8.785479 39 H 7.115223 9.734275 9.769532 5.797262 7.454958 40 H 4.919304 7.364927 7.984270 3.631963 5.624590 41 H 6.569809 4.507250 2.584573 2.261054 3.778102 42 H 8.867507 4.502982 2.590871 5.991392 6.106895 43 H 7.360181 2.554598 4.506153 5.763593 5.427017 44 H 4.183828 2.295728 6.144338 3.359273 2.073747 45 H 3.538298 3.824606 6.766957 2.722084 2.044121 46 H 4.193669 4.642445 5.468638 2.623012 5.181014 47 H 3.433578 4.388225 6.570003 3.939716 5.961100 48 H 4.592868 3.472092 4.882121 3.366828 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445699 6.432532 0.000000 9 N 9.149187 11.237184 7.628242 0.000000 10 C 1.317533 1.358382 5.738999 9.921022 0.000000 11 C 2.200630 1.319493 5.665758 11.311834 2.087746 12 C 2.439855 3.603089 3.364703 10.017410 3.477203 13 C 3.301310 4.419139 2.967154 9.999918 4.296948 14 C 4.615467 5.900651 2.476440 10.045397 5.733925 15 C 5.743514 6.938383 3.180585 10.374807 6.788690 16 C 4.729579 6.442555 1.300663 8.885583 5.999257 17 C 6.068801 8.068055 2.302818 7.749411 7.380941 18 C 5.264148 7.382452 1.381664 6.857073 6.567317 19 C 8.224828 10.370540 6.488149 1.157403 9.081970 20 C 5.637601 7.871225 2.467401 5.383585 6.858875 21 C 6.541207 8.786105 3.729553 4.825827 7.717100 22 C 7.255300 9.500347 4.874467 3.505105 8.323580 23 C 7.174281 9.384486 5.086549 2.591375 8.151599 24 C 6.358253 8.531181 4.254267 3.505662 7.339879 25 C 5.537437 7.735855 2.876120 4.827045 6.652627 26 C 4.023071 4.375572 4.426799 11.337440 4.657921 27 C 4.395542 4.489918 5.188316 11.514806 4.783574 28 C 5.476236 5.062879 6.534252 12.830148 5.627345 29 C 6.166274 5.513956 7.205059 13.913459 6.297263 30 C 5.907548 5.417251 6.681977 13.776709 6.202037 31 C 4.903106 4.865958 5.356571 12.553417 5.430053 32 H 2.098292 2.150992 6.361445 9.624984 1.081060 33 H 3.229555 2.145928 6.159717 12.257638 3.146792 34 H 3.250075 5.039186 1.920017 8.151028 4.392829 35 H 5.092196 6.131706 3.316637 10.936959 6.147873 36 H 6.943697 8.962603 3.345271 7.701456 8.240303 37 H 6.911908 9.107101 4.065522 5.629612 8.110871 38 H 8.082907 10.306058 5.830627 3.487280 9.118266 39 H 6.613730 8.678124 4.894422 3.488338 7.476528 40 H 5.131824 7.228264 2.532314 5.640006 6.225855 41 H 4.191067 4.563669 4.939689 10.716607 4.592874 42 H 7.111630 6.237850 8.277681 14.915732 7.120238 43 H 6.700990 6.082407 7.437742 14.683320 6.967107 44 H 3.266050 3.955219 4.073752 10.944554 4.121084 45 H 2.527252 4.182724 2.756250 9.189072 3.751258 46 H 5.641274 6.969514 3.005544 9.657318 6.671802 47 H 6.641865 7.926170 3.474333 10.554216 7.748319 48 H 6.090528 6.952426 4.187101 11.338887 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390999 1.551715 0.000000 14 C 4.799096 2.544432 1.563224 0.000000 15 C 5.897809 3.918828 2.562552 1.535152 0.000000 16 C 5.462646 2.976850 2.526396 1.506938 2.481673 17 C 7.239213 4.809187 4.825275 3.916772 4.665018 18 C 6.686445 4.391018 4.275006 3.672856 4.350978 19 C 10.358428 8.947703 8.922402 8.919768 9.277952 20 C 7.391707 5.362226 5.284885 4.937159 5.489380 21 C 8.368525 6.395469 6.521955 6.142975 6.775343 22 C 9.240939 7.469345 7.586080 7.340193 7.892904 23 C 9.242302 7.658018 7.620132 7.538605 7.942925 24 C 8.367660 6.821652 6.596176 6.599916 6.886188 25 C 7.399979 5.630694 5.345076 5.240330 5.575326 26 C 3.313167 2.515600 1.525463 2.537327 2.998003 27 C 3.738851 3.583949 2.536361 3.621035 3.662661 28 C 4.396440 4.719056 3.806065 4.763656 4.651916 29 C 4.696333 5.076549 4.348405 5.118540 5.091874 30 C 4.359077 4.386283 3.844260 4.417085 4.634223 31 C 3.668984 3.103773 2.557282 3.122679 3.614942 32 H 3.131453 4.464016 5.221944 6.637931 7.639034 33 H 1.080374 2.860627 3.598046 4.874951 5.922489 34 H 4.401836 2.664001 1.930564 2.481931 3.077119 35 H 4.909955 2.738147 2.163834 1.091724 2.153313 36 H 8.162115 5.770330 5.884810 4.952559 5.661534 37 H 8.609056 6.547702 6.810629 6.305288 7.047597 38 H 10.072784 8.327310 8.545096 8.269020 8.869984 39 H 8.617646 7.278172 6.938123 7.076298 7.229284 40 H 6.859802 5.149641 4.633922 4.619285 4.804874 41 H 4.034722 3.830463 2.733424 3.865114 3.816598 42 H 5.526365 6.123502 5.431213 6.168415 6.054685 43 H 4.999574 5.062625 4.689743 5.088637 5.344990 44 H 2.720286 1.089660 2.184905 2.813093 4.225149 45 H 3.297636 1.089280 2.176737 2.737712 4.183426 46 H 6.079737 4.222620 2.784056 2.169343 1.091279 47 H 6.848234 4.710755 3.511996 2.171224 1.091846 48 H 5.884019 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737613 6.605452 5.699674 0.000000 20 C 3.598323 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027137 2.500933 3.716512 1.399113 22 C 5.973063 4.402203 3.771730 2.451990 2.418993 23 C 6.320150 5.196338 4.265710 1.433972 2.792211 24 C 5.542403 4.933606 3.763196 2.452128 2.418945 25 C 4.161033 3.753900 2.487157 3.717377 1.398332 26 C 3.869693 6.254452 5.761924 10.288482 6.767381 27 C 4.877307 7.243281 6.561751 10.530427 7.377869 28 C 6.126845 8.530641 7.910415 11.866065 8.755188 29 C 6.576015 8.989334 8.553953 12.910134 9.549262 30 C 5.870145 8.219076 7.962908 12.722896 9.093105 31 C 4.531451 6.861632 6.611899 11.479265 7.764562 32 H 6.785637 7.984508 7.082638 8.880210 7.163653 33 H 5.739861 7.647327 7.230523 11.274083 8.085482 34 H 2.440666 4.189991 3.175388 7.094634 3.780778 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820234 2.742029 2.723898 4.581613 2.158308 38 H 6.858803 5.066149 4.644141 2.672956 3.401454 39 H 6.184490 5.870676 4.631904 2.673275 3.401499 40 H 3.784555 4.022162 2.686847 4.590156 2.148075 41 H 4.899758 7.145573 6.290594 9.775139 6.920373 42 H 7.639173 10.054603 9.629480 13.928099 10.619061 43 H 6.510918 8.775419 8.659515 13.611464 9.864677 44 H 3.387575 5.160665 5.010427 9.858825 6.122910 45 H 2.569572 3.956124 3.547197 8.105851 4.479161 46 H 2.769334 4.791480 4.198214 8.597415 5.102206 47 H 2.685134 4.464745 4.392197 9.447979 5.588148 48 H 3.436934 5.698753 5.407214 10.257795 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384469 0.000000 26 C 8.031867 9.070876 9.025886 7.925266 6.718613 27 C 8.702421 9.609348 9.366064 8.152004 7.069652 28 C 10.082524 10.990764 10.724980 9.489970 8.430672 29 C 10.839107 11.846300 11.706755 10.527126 9.387301 30 C 10.316625 11.422722 11.445226 10.360538 9.133033 31 C 8.963104 10.091973 10.173952 9.140520 7.882373 32 H 7.931878 8.370392 8.093450 7.335426 6.839692 33 H 9.088251 10.046382 10.106945 9.216652 8.168160 34 H 5.105183 5.995865 5.839342 4.726823 3.539147 35 H 6.797048 8.065455 8.393851 7.543032 6.170826 36 H 2.929230 4.246293 5.260326 5.271275 4.275226 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263840 9.056522 8.681627 7.414657 6.433202 42 H 11.915822 12.912277 12.744350 11.544293 10.425920 43 H 11.040894 12.199073 12.305149 11.267140 10.007146 44 H 7.076828 8.229034 8.539965 7.771942 6.543447 45 H 5.409928 6.503103 6.797953 6.086213 4.904882 46 H 6.455316 7.445022 7.325359 6.172330 4.940670 47 H 6.782584 7.941469 8.097270 7.135707 5.821656 48 H 7.837353 8.942434 8.944970 7.838046 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626385 5.613561 6.430520 7.190396 7.201363 33 H 3.165472 3.688569 4.093227 4.082820 3.606006 34 H 3.200433 3.617305 4.999649 5.880575 5.636123 35 H 2.762652 4.037378 4.989128 5.046223 4.094190 36 H 7.308997 8.318935 9.601067 10.029746 9.215667 37 H 8.331575 9.142604 10.508471 11.151136 10.504498 38 H 10.046173 10.630396 12.013561 12.839064 12.369001 39 H 8.149228 8.192013 9.477449 10.607179 10.581971 40 H 5.905005 6.139401 7.478368 8.484690 8.322864 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739882 3.987945 4.920316 4.975431 4.040139 45 H 3.461000 4.488555 5.708032 6.129173 5.423423 46 H 3.319643 3.649072 4.727866 5.433605 5.217415 47 H 4.007885 4.724290 5.633904 5.957101 5.405099 48 H 2.671975 3.194760 3.927393 4.236593 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466929 0.000000 33 H 3.108940 4.161381 0.000000 34 H 4.434602 5.023422 4.981016 0.000000 35 H 2.827890 7.126652 4.780259 3.483907 0.000000 36 H 7.860894 8.795410 8.574501 5.230636 5.211470 37 H 9.129071 8.393024 9.261726 5.632978 6.806451 38 H 11.022828 9.123103 10.880943 7.018076 8.931552 39 H 9.437757 7.381924 9.493284 5.012838 8.081813 40 H 7.130769 6.479085 7.590508 2.756824 5.632933 41 H 3.363413 5.279330 4.251704 3.182734 4.521266 42 H 3.383811 7.968775 4.847166 6.933352 6.052401 43 H 2.132495 7.987157 4.103335 6.554122 4.562690 44 H 2.799985 5.158773 2.678012 3.644717 2.561332 45 H 4.098936 4.602315 3.784070 2.559267 3.028772 46 H 4.242243 7.414983 6.258926 2.653858 3.060113 47 H 4.428867 8.596087 6.840331 3.882056 2.514176 48 H 3.069538 7.887981 5.750322 3.754838 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316988 0.000000 38 H 4.708591 2.455981 0.000000 39 H 6.282689 4.951695 4.298186 0.000000 40 H 4.744370 4.292295 4.950948 2.470223 0.000000 41 H 8.221523 8.815295 10.099931 7.352036 5.456987 42 H 11.091014 12.233392 13.910229 11.583340 9.503053 43 H 9.723148 11.144951 13.113479 11.541406 9.239358 44 H 6.056327 7.087403 9.032887 8.286803 6.107752 45 H 4.864595 5.513167 7.318952 6.656071 4.598661 46 H 5.799034 6.885501 8.468993 6.399602 4.061912 47 H 5.351709 6.962998 8.869585 7.555405 5.164431 48 H 6.691914 8.110874 9.929658 8.105703 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478710 5.974537 4.513839 0.000000 45 H 4.571385 7.186933 6.069479 1.770136 0.000000 46 H 3.490849 6.387328 6.050782 4.763297 4.411523 47 H 4.893553 6.870217 5.983301 4.909170 4.829093 48 H 3.557938 5.131660 4.545014 4.417843 4.744992 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515404957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 708. 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 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1283 220. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000114 0.000000747 0.000000242 2 9 0.000000418 0.000001065 0.000000617 3 9 -0.000000369 0.000000414 -0.000000075 4 8 -0.000000069 -0.000000098 0.000000017 5 7 0.000000639 0.000000076 0.000000208 6 7 0.000000507 -0.000000305 0.000000400 7 7 0.000001061 -0.000000449 0.000000480 8 7 -0.000000229 -0.000000008 -0.000000019 9 7 -0.000000553 -0.000002053 -0.000001225 10 6 0.000001065 -0.000000994 0.000000220 11 6 0.000000933 -0.000000389 0.000000615 12 6 0.000000532 -0.000000056 0.000000360 13 6 -0.000000035 0.000000674 0.000000123 14 6 -0.000000203 0.000000475 0.000000198 15 6 -0.000000524 0.000000910 -0.000000019 16 6 -0.000000043 0.000000437 0.000000263 17 6 -0.000000199 0.000000293 0.000000060 18 6 -0.000000002 0.000000012 -0.000000559 19 6 -0.000000333 -0.000001828 -0.000000841 20 6 -0.000000223 -0.000000549 -0.000000208 21 6 -0.000000106 -0.000000647 -0.000000403 22 6 -0.000000021 -0.000001137 -0.000000597 23 6 -0.000000440 -0.000001286 -0.000000776 24 6 -0.000000557 -0.000001146 -0.000000741 25 6 -0.000000377 -0.000000832 -0.000000568 26 6 -0.000000038 0.000000467 0.000000317 27 6 -0.000000016 0.000000343 -0.000000074 28 6 -0.000000258 0.000000591 0.000000215 29 6 -0.000000016 0.000000966 0.000000316 30 6 0.000000253 0.000001102 0.000000457 31 6 -0.000000027 0.000001041 0.000000606 32 1 0.000001021 -0.000001081 0.000000185 33 1 0.000000926 0.000000232 0.000000621 34 1 -0.000000169 -0.000000154 -0.000000167 35 1 -0.000000094 0.000000969 0.000000316 36 1 -0.000000024 0.000000222 0.000000081 37 1 0.000000049 -0.000000478 -0.000000153 38 1 -0.000000051 -0.000001223 -0.000000493 39 1 -0.000000648 -0.000001371 -0.000000933 40 1 -0.000000558 -0.000000605 -0.000000586 41 1 -0.000000288 0.000000107 -0.000000156 42 1 -0.000000074 0.000001100 0.000000432 43 1 0.000000266 0.000001418 0.000000732 44 1 0.000000624 0.000000509 0.000000565 45 1 0.000000573 -0.000000027 0.000000339 46 1 -0.000000790 0.000000538 -0.000000288 47 1 -0.000000789 0.000001007 -0.000000072 48 1 -0.000000628 0.000001001 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000359 RMS 0.000000069 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 16 109 DE= -3.77D-11 DEPred=-1.51D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00238 0.00282 0.00307 0.00429 0.00682 Eigenvalues --- 0.00859 0.01034 0.01441 0.01613 0.01653 Eigenvalues --- 0.01824 0.01918 0.02083 0.02124 0.02131 Eigenvalues --- 0.02177 0.02190 0.02218 0.02225 0.02233 Eigenvalues --- 0.02238 0.02241 0.02263 0.02265 0.02272 Eigenvalues --- 0.02296 0.02297 0.02315 0.02376 0.02508 Eigenvalues --- 0.02539 0.02569 0.02935 0.03267 0.04398 Eigenvalues --- 0.04700 0.04975 0.05219 0.05493 0.05538 Eigenvalues --- 0.05625 0.06015 0.06751 0.06976 0.07266 Eigenvalues --- 0.07382 0.08468 0.08541 0.09536 0.12738 Eigenvalues --- 0.15312 0.15699 0.15851 0.15974 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16015 Eigenvalues --- 0.16024 0.16101 0.16273 0.17350 0.17720 Eigenvalues --- 0.18841 0.19485 0.21297 0.22025 0.22207 Eigenvalues --- 0.22837 0.23180 0.23296 0.23450 0.23744 Eigenvalues --- 0.24188 0.24585 0.24840 0.24996 0.25001 Eigenvalues --- 0.25234 0.25700 0.25809 0.26235 0.27202 Eigenvalues --- 0.28524 0.29569 0.29932 0.30240 0.31897 Eigenvalues --- 0.32277 0.33167 0.34191 0.34589 0.34659 Eigenvalues --- 0.34724 0.34909 0.34968 0.35226 0.35518 Eigenvalues --- 0.35546 0.35572 0.35597 0.35632 0.35690 Eigenvalues --- 0.35822 0.36000 0.36040 0.36366 0.36512 Eigenvalues --- 0.38790 0.40644 0.41274 0.42666 0.42787 Eigenvalues --- 0.43327 0.43701 0.46099 0.46300 0.47011 Eigenvalues --- 0.47132 0.47291 0.47573 0.48003 0.48082 Eigenvalues --- 0.48567 0.48717 0.50389 0.51446 0.52434 Eigenvalues --- 0.52905 0.53430 0.54013 0.56499 0.60082 Eigenvalues --- 0.65066 0.67359 1.30719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.63319287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38288641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 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 0.000187 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.080274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926433 6.673651 2 9 0 -1.989262 10.819223 2.821691 3 9 0 2.367743 9.376064 -0.054745 4 8 0 1.084466 8.418406 4.470011 5 7 0 1.125836 11.197515 5.089252 6 7 0 2.143261 10.918510 5.935569 7 7 0 2.702144 12.623055 4.566780 8 7 0 -0.492353 7.381519 6.489984 9 7 0 3.769323 4.254691 11.990084 10 6 0 3.060293 11.796613 5.583602 11 6 0 1.480239 12.213050 4.284103 12 6 0 -0.101825 10.427956 5.115922 13 6 0 -0.055081 9.191359 4.179726 14 6 0 -1.351196 8.339271 4.373893 15 6 0 -1.368965 7.117940 3.443986 16 6 0 -1.478359 7.879580 5.803359 17 6 0 -2.193856 7.228670 8.034165 18 6 0 -0.874542 7.012730 7.765492 19 6 0 2.985400 4.722494 11.278603 20 6 0 0.121013 6.429809 8.682264 21 6 0 -0.114472 6.371341 10.060178 22 6 0 0.818214 5.810028 10.914148 23 6 0 2.013890 5.301839 10.397238 24 6 0 2.264415 5.361866 9.023760 25 6 0 1.322478 5.922356 8.177973 26 6 0 0.069844 9.649359 2.730013 27 6 0 1.179015 9.294912 1.966264 28 6 0 1.283481 9.734329 0.658424 29 6 0 0.320691 10.524811 0.057915 30 6 0 -0.791111 10.885662 0.808387 31 6 0 -0.892900 10.445730 2.114707 32 1 0 4.018835 11.847998 6.080841 33 1 0 0.825201 12.618332 3.526555 34 1 0 0.912721 7.973418 5.322993 35 1 0 -2.207697 8.974790 4.140690 36 1 0 -2.744122 7.002878 8.934776 37 1 0 -1.027562 6.782109 10.475292 38 1 0 0.628875 5.770810 11.980397 39 1 0 3.191689 4.967678 8.624601 40 1 0 1.511241 5.963533 7.112525 41 1 0 1.954025 8.677468 2.398991 42 1 0 0.441063 10.847322 -0.969032 43 1 0 -1.579576 11.502618 0.394533 44 1 0 -0.929753 11.081053 4.841407 45 1 0 -0.240000 10.104689 6.146910 46 1 0 -0.486842 6.499190 3.616895 47 1 0 -2.259952 6.514111 3.627455 48 1 0 -1.377259 7.427890 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917680 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647825 4.234228 4.799721 0.000000 5 N 5.482003 3.871533 5.596491 2.847564 0.000000 6 N 5.977067 5.175310 6.189781 3.085357 1.352498 7 N 7.665638 5.320567 5.658027 4.506143 2.188581 8 N 2.551363 5.245466 7.415648 2.764378 4.375204 9 N 9.342027 12.661509 13.163237 9.005358 10.139641 10 C 7.254539 5.837931 6.174920 4.068938 2.084568 11 C 6.630351 4.014827 5.259444 3.819754 1.343568 12 C 4.117879 2.996498 5.825894 2.421318 1.449167 13 C 4.045191 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875226 2.438843 3.849284 15 C 3.697786 3.804144 5.594929 2.960281 5.057061 16 C 1.734572 4.218159 7.165846 2.938746 4.277906 17 C 1.718390 6.332757 9.531524 4.986589 5.953537 18 C 2.540040 6.338229 8.789417 4.083360 5.355016 19 C 8.187416 11.551481 12.267110 7.976856 9.148330 20 C 3.984813 7.620140 9.490181 4.756662 6.053960 21 C 4.699688 8.700240 10.839806 6.072716 7.038496 22 C 6.072294 9.922792 11.637623 6.957113 7.940344 23 C 6.758200 10.190960 11.223568 6.760831 7.982629 24 C 6.291556 9.292049 9.926919 5.609933 7.129622 25 C 4.977351 7.977259 8.988788 4.476147 6.116058 26 C 5.273571 2.370001 3.620760 2.360572 3.012958 27 C 6.427565 3.618460 2.346089 2.654422 3.657291 28 C 7.590275 4.070328 1.346323 4.037259 4.668833 29 C 7.835903 3.614004 2.350049 4.948423 5.139566 30 C 6.923956 2.343796 3.605861 4.797149 4.700824 31 C 5.610594 1.356957 4.059864 3.683406 3.672655 32 H 8.042810 6.912139 6.817769 4.792431 3.126631 33 H 6.810507 3.413916 5.071237 4.312390 2.133336 34 H 4.118828 4.772486 5.744960 0.977286 3.239576 35 H 2.847529 2.278027 6.220719 3.355049 4.117368 36 H 2.453644 7.245972 10.610120 6.049457 6.881832 37 H 4.423397 8.706363 11.363907 6.572787 7.289881 38 H 6.768923 10.780677 12.683302 7.976417 8.785442 39 H 7.115220 9.734299 9.769534 5.797285 7.455019 40 H 4.919299 7.364950 7.984279 3.631998 5.624654 41 H 6.569806 4.507250 2.584573 2.261055 3.778100 42 H 8.867506 4.502982 2.590871 5.991393 6.106910 43 H 7.360178 2.554598 4.506152 5.763594 5.427037 44 H 4.183820 2.295728 6.144329 3.359272 2.073750 45 H 3.538260 3.824598 6.766959 2.722086 2.044118 46 H 4.193686 4.642445 5.468638 2.623015 5.181006 47 H 3.433608 4.388225 6.570002 3.939717 5.961098 48 H 4.592885 3.472092 4.882119 3.366829 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432513 0.000000 9 N 9.149193 11.237163 7.628240 0.000000 10 C 1.317532 1.358382 5.738979 9.921005 0.000000 11 C 2.200629 1.319493 5.665750 11.311832 2.087747 12 C 2.439852 3.603090 3.364719 10.017440 3.477203 13 C 3.301325 4.419122 2.967157 9.999924 4.296949 14 C 4.615468 5.900642 2.476437 10.045392 5.733921 15 C 5.743522 6.938363 3.180570 10.374777 6.788686 16 C 4.729557 6.442538 1.300663 8.885582 5.999234 17 C 6.068741 8.068021 2.302818 7.749410 7.380884 18 C 5.264112 7.382424 1.381664 6.857073 6.567275 19 C 8.224830 10.370518 6.488147 1.157403 9.081949 20 C 5.637576 7.871197 2.467400 5.383584 6.858838 21 C 6.541139 8.786049 3.729549 4.825828 7.717022 22 C 7.255246 9.500295 4.874464 3.505105 8.323511 23 C 7.174275 9.384463 5.086548 2.591375 8.151573 24 C 6.358293 8.531186 4.254268 3.505662 7.339896 25 C 5.537473 7.735861 2.876121 4.827045 6.652642 26 C 4.023107 4.375567 4.426799 11.337439 4.657945 27 C 4.395591 4.489894 5.188313 11.514795 4.783602 28 C 5.476291 5.062864 6.534248 12.830135 5.627384 29 C 6.166326 5.513965 7.205056 13.913452 6.297310 30 C 5.907589 5.417277 6.681978 13.776709 6.202082 31 C 4.903140 4.865979 5.356573 12.553421 5.430087 32 H 2.098292 2.150992 6.361419 9.624954 1.081060 33 H 3.229555 2.145928 6.159713 12.257638 3.146792 34 H 3.250084 5.039148 1.920012 8.151026 4.392813 35 H 5.092198 6.131715 3.316639 10.936960 6.147877 36 H 6.943625 8.962566 3.345271 7.701455 8.240236 37 H 6.911803 9.107023 4.065517 5.629613 8.110761 38 H 8.082830 10.305990 5.830624 3.487281 9.118173 39 H 6.613811 8.678154 4.894424 3.488337 7.476583 40 H 5.131907 7.228298 2.532317 5.640006 6.225912 41 H 4.191117 4.563623 4.939684 10.716592 4.592890 42 H 7.111684 6.237863 8.277679 14.915723 7.120289 43 H 6.701028 6.082446 7.437744 14.683324 6.967155 44 H 3.266042 3.955233 4.073779 10.944594 4.121086 45 H 2.527233 4.182725 2.756272 9.189115 3.751247 46 H 5.641284 6.969479 3.005524 9.657278 6.671791 47 H 6.641868 7.926154 3.474316 10.554180 7.748312 48 H 6.090546 6.952411 4.187087 11.338856 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390976 1.551715 0.000000 14 C 4.799089 2.544433 1.563224 0.000000 15 C 5.897788 3.918829 2.562552 1.535152 0.000000 16 C 5.462637 2.976850 2.526395 1.506937 2.481673 17 C 7.239197 4.809176 4.825268 3.916772 4.665024 18 C 6.686433 4.391023 4.275004 3.672854 4.350969 19 C 10.358424 8.947731 8.922406 8.919762 9.277924 20 C 7.391697 5.362242 5.284886 4.937156 5.489363 21 C 8.368494 6.395463 6.521943 6.142969 6.775334 22 C 9.240912 7.469348 7.586072 7.340187 7.892889 23 C 9.242296 7.658044 7.620136 7.538600 7.942899 24 C 8.367676 6.821698 6.596192 6.599913 6.886155 25 C 7.399995 5.630739 5.345094 5.240327 5.575294 26 C 3.313144 2.515600 1.525463 2.537327 2.998002 27 C 3.738803 3.583948 2.536362 3.621035 3.662659 28 C 4.396399 4.719055 3.806065 4.763656 4.651915 29 C 4.696314 5.076548 4.348405 5.118541 5.091875 30 C 4.359082 4.386282 3.844259 4.417085 4.634224 31 C 3.668990 3.103772 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221950 6.637927 7.639034 33 H 1.080374 2.860631 3.598009 4.874941 5.922457 34 H 4.401800 2.664008 1.930565 2.481927 3.077109 35 H 4.909966 2.738150 2.163835 1.091724 2.153313 36 H 8.162099 5.770315 5.884802 4.952559 5.661543 37 H 8.609007 6.547675 6.810607 6.305281 7.047596 38 H 10.072746 8.327302 8.545082 8.269013 8.869973 39 H 8.617679 7.278234 6.938149 7.076296 7.229243 40 H 6.859839 5.149707 4.633955 4.619284 4.804832 41 H 4.034658 3.830463 2.733424 3.865114 3.816596 42 H 5.526348 6.123500 5.431213 6.168416 6.054686 43 H 4.999594 5.062624 4.689743 5.088637 5.344991 44 H 2.720306 1.089660 2.184907 2.813104 4.225158 45 H 3.297644 1.089280 2.176736 2.737708 4.183422 46 H 6.079701 4.222620 2.784057 2.169344 1.091279 47 H 6.848220 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869691 6.254447 5.761921 10.288482 6.767379 27 C 4.877305 7.243276 6.561745 10.530418 7.377862 28 C 6.126844 8.530637 7.910409 11.866053 8.755181 29 C 6.576014 8.989331 8.553949 12.910127 9.549257 30 C 5.870144 8.219073 7.962907 12.722897 9.093104 31 C 4.531450 6.861629 6.611898 11.479269 7.764563 32 H 6.785609 7.984435 7.082584 8.880176 7.163602 33 H 5.739861 7.647334 7.230525 11.274084 8.085483 34 H 2.440660 4.189979 3.175379 7.094631 3.780771 35 H 2.120350 4.267115 4.331993 9.797962 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742036 2.723898 4.581614 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784555 4.022156 2.686846 4.590156 2.148075 41 H 4.899756 7.145567 6.290586 9.775124 6.920363 42 H 7.639172 10.054601 9.629476 13.928091 10.619056 43 H 6.510918 8.775418 8.659515 13.611468 9.864679 44 H 3.387588 5.160670 5.010446 9.858863 6.122938 45 H 2.569566 3.956105 3.547204 8.105893 4.479185 46 H 2.769334 4.791484 4.198201 8.597377 5.102182 47 H 2.685135 4.464758 4.392190 9.447945 5.588130 48 H 3.436934 5.698759 5.407207 10.257765 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070865 9.025885 7.925276 6.718624 27 C 8.702403 9.609330 9.366055 8.152006 7.069656 28 C 10.082506 10.990746 10.724969 9.489969 8.430674 29 C 10.839093 11.846287 11.706749 10.527129 9.387305 30 C 10.316616 11.422714 11.445226 10.360547 9.133042 31 C 8.963096 10.091967 10.173955 9.140532 7.882385 32 H 7.931779 8.370300 8.093410 7.335439 6.839703 33 H 9.088240 10.046372 10.106945 9.216664 8.168174 34 H 5.105163 5.995849 5.839338 4.726834 3.539161 35 H 6.797048 8.065456 8.393852 7.543035 6.170829 36 H 2.929236 4.246297 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263817 9.056499 8.681613 7.414656 6.433204 42 H 11.915808 12.912263 12.744342 11.544294 10.425922 43 H 11.040889 12.199069 12.305153 11.267150 10.007156 44 H 7.076838 8.229051 8.540001 7.771994 6.543498 45 H 5.409927 6.503114 6.797991 6.086274 4.904942 46 H 6.455300 7.445000 7.325324 6.172286 4.940628 47 H 6.782580 7.941456 8.097240 7.135662 5.821613 48 H 7.837342 8.942418 8.944944 7.838013 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626419 5.613606 6.430580 7.190461 7.201419 33 H 3.165413 3.688470 4.093125 4.082747 3.605973 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037379 4.989128 5.046223 4.094191 36 H 7.308991 8.318929 9.601063 10.029744 9.215665 37 H 8.331553 9.142578 10.508446 11.151115 10.504481 38 H 10.046157 10.630372 12.013537 12.839045 12.368989 39 H 8.149246 8.192024 9.477457 10.607189 10.581986 40 H 5.905027 6.139419 7.478381 8.484703 8.322880 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920307 4.975421 4.040131 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319642 3.649072 4.727866 5.433606 5.217417 47 H 4.007884 4.724288 5.633903 5.957101 5.405100 48 H 2.671973 3.194758 3.927392 4.236593 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466971 0.000000 33 H 3.108920 4.161381 0.000000 34 H 4.434602 5.023410 4.980971 0.000000 35 H 2.827891 7.126655 4.780275 3.483905 0.000000 36 H 7.860890 8.795324 8.574511 5.230624 5.211472 37 H 9.129055 8.392887 9.261705 5.632948 6.806449 38 H 11.022818 9.122983 10.880926 7.018054 8.931552 39 H 9.437777 7.381984 9.493305 5.012861 8.081816 40 H 7.130790 6.479145 7.590532 2.756862 5.632936 41 H 3.363414 5.279367 4.251595 3.182733 4.521266 42 H 3.383811 7.968846 4.847095 6.933351 6.052402 43 H 2.132495 7.987214 4.103332 6.554122 4.562691 44 H 2.799980 5.158772 2.678045 3.644727 2.561346 45 H 4.098932 4.602301 3.784087 2.559281 3.028765 46 H 4.242243 7.414978 6.258875 2.653846 3.060114 47 H 4.428867 8.596081 6.840312 3.882046 2.514176 48 H 3.069539 7.887994 5.750283 3.754828 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815265 10.099902 7.352045 5.457004 42 H 11.091012 12.233371 13.910210 11.583347 9.503064 43 H 9.723147 11.144938 13.113471 11.541422 9.239374 44 H 6.056328 7.087394 9.032894 8.286869 6.107818 45 H 4.864571 5.513137 7.318950 6.656149 4.598742 46 H 5.799041 6.885495 8.468974 6.399550 4.061858 47 H 5.351726 6.963008 8.869580 7.555349 5.164372 48 H 6.691923 8.110871 9.929646 8.105663 5.719878 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490848 6.387330 6.050783 4.763305 4.411522 47 H 4.893551 6.870217 5.983302 4.909182 4.829089 48 H 3.557935 5.131660 4.545016 4.417849 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523783566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000009 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3096 1634. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1619 1400. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 0.000000719 0.000000285 2 9 0.000000367 0.000001112 0.000000642 3 9 -0.000000302 0.000000390 -0.000000109 4 8 -0.000000124 -0.000000084 -0.000000165 5 7 0.000000794 -0.000000023 0.000000374 6 7 0.000000816 -0.000000729 0.000000222 7 7 0.000000887 -0.000000387 0.000000438 8 7 -0.000000363 0.000000147 -0.000000118 9 7 -0.000000478 -0.000002091 -0.000001124 10 6 0.000000838 -0.000000857 0.000000308 11 6 0.000000854 -0.000000183 0.000000515 12 6 0.000000572 0.000000161 0.000000369 13 6 -0.000000048 0.000000264 0.000000144 14 6 -0.000000135 0.000000791 0.000000116 15 6 -0.000000664 0.000000828 -0.000000046 16 6 0.000000118 0.000000297 0.000000025 17 6 -0.000000040 0.000000219 0.000000011 18 6 -0.000000145 -0.000000119 0.000000013 19 6 -0.000000400 -0.000001794 -0.000000936 20 6 -0.000000243 -0.000000481 -0.000000396 21 6 -0.000000096 -0.000000712 -0.000000379 22 6 -0.000000201 -0.000001074 -0.000000541 23 6 -0.000000310 -0.000001356 -0.000000751 24 6 -0.000000488 -0.000001166 -0.000000750 25 6 -0.000000492 -0.000000685 -0.000000552 26 6 0.000000029 0.000000590 0.000000224 27 6 -0.000000142 0.000000372 0.000000047 28 6 -0.000000263 0.000000598 0.000000184 29 6 -0.000000012 0.000000959 0.000000313 30 6 0.000000142 0.000001127 0.000000561 31 6 0.000000165 0.000000947 0.000000478 32 1 0.000001008 -0.000001135 0.000000194 33 1 0.000000954 0.000000214 0.000000716 34 1 -0.000000170 -0.000000125 -0.000000147 35 1 0.000000001 0.000000965 0.000000367 36 1 -0.000000051 0.000000258 0.000000062 37 1 0.000000071 -0.000000534 -0.000000151 38 1 -0.000000053 -0.000001247 -0.000000511 39 1 -0.000000638 -0.000001333 -0.000000929 40 1 -0.000000518 -0.000000617 -0.000000571 41 1 -0.000000298 0.000000087 -0.000000156 42 1 -0.000000055 0.000001104 0.000000395 43 1 0.000000276 0.000001428 0.000000741 44 1 0.000000623 0.000000464 0.000000522 45 1 0.000000464 0.000000086 0.000000395 46 1 -0.000000735 0.000000552 -0.000000255 47 1 -0.000000757 0.000001041 -0.000000071 48 1 -0.000000640 0.000001014 -0.000000002 ------------------------------------------------------------------- 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 0.000000215 RMS 0.000000041 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 16 110 DE= 7.28D-12 DEPred=-4.08D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00245 0.00303 0.00430 0.00714 Eigenvalues --- 0.00857 0.01032 0.01445 0.01608 0.01654 Eigenvalues --- 0.01824 0.01918 0.02078 0.02125 0.02131 Eigenvalues --- 0.02177 0.02190 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02272 Eigenvalues --- 0.02296 0.02297 0.02313 0.02375 0.02508 Eigenvalues --- 0.02534 0.02566 0.02935 0.03267 0.04403 Eigenvalues --- 0.04713 0.04991 0.05228 0.05495 0.05544 Eigenvalues --- 0.05624 0.06015 0.06728 0.06997 0.07367 Eigenvalues --- 0.07419 0.08482 0.08540 0.09546 0.12749 Eigenvalues --- 0.15404 0.15739 0.15856 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16018 Eigenvalues --- 0.16024 0.16102 0.16279 0.17375 0.17782 Eigenvalues --- 0.18851 0.19523 0.21323 0.22027 0.22246 Eigenvalues --- 0.22829 0.23165 0.23334 0.23471 0.23730 Eigenvalues --- 0.24205 0.24586 0.24854 0.24998 0.25002 Eigenvalues --- 0.25244 0.25727 0.25815 0.26232 0.27401 Eigenvalues --- 0.28569 0.29571 0.29994 0.30278 0.31920 Eigenvalues --- 0.32330 0.33174 0.34208 0.34589 0.34668 Eigenvalues --- 0.34735 0.34926 0.34974 0.35222 0.35517 Eigenvalues --- 0.35546 0.35573 0.35598 0.35636 0.35689 Eigenvalues --- 0.35821 0.35992 0.36043 0.36376 0.36503 Eigenvalues --- 0.38853 0.40694 0.41241 0.42654 0.42791 Eigenvalues --- 0.43363 0.43743 0.46103 0.46353 0.47014 Eigenvalues --- 0.47152 0.47298 0.47600 0.47994 0.48066 Eigenvalues --- 0.48578 0.48732 0.50425 0.51440 0.52441 Eigenvalues --- 0.52901 0.53388 0.54018 0.56529 0.60129 Eigenvalues --- 0.65328 0.67359 1.30799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.51187364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61423 0.38577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 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 0.00000 0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 -0.00000 0.00000 -3.13391 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00427 -0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12674 -0.00000 -0.00000 0.00000 -0.00000 -3.12674 D102 0.01493 0.00000 -0.00000 0.00000 -0.00000 0.01493 D103 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 -0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 -0.00000 0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D111 -0.00078 -0.00000 -0.00000 0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 -0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000016 0.000004 NO Predicted change in Energy=-1.543362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978075 7.926419 6.673646 2 9 0 -1.989255 10.819231 2.821698 3 9 0 2.367738 9.376057 -0.054750 4 8 0 1.084465 8.418394 4.470006 5 7 0 1.125845 11.197509 5.089249 6 7 0 2.143282 10.918493 5.935548 7 7 0 2.702142 12.623061 4.566779 8 7 0 -0.492354 7.381521 6.489986 9 7 0 3.769324 4.254707 11.990094 10 6 0 3.060306 11.796604 5.583583 11 6 0 1.480234 12.213057 4.284112 12 6 0 -0.101816 10.427950 5.115924 13 6 0 -0.055079 9.191355 4.179725 14 6 0 -1.351198 8.339273 4.373894 15 6 0 -1.368976 7.117945 3.443984 16 6 0 -1.478360 7.879578 5.803359 17 6 0 -2.193861 7.228657 8.034161 18 6 0 -0.874544 7.012726 7.765492 19 6 0 2.985401 4.722507 11.278611 20 6 0 0.121012 6.429809 8.682265 21 6 0 -0.114484 6.371324 10.060177 22 6 0 0.818203 5.810015 10.914149 23 6 0 2.013890 5.301847 10.397244 24 6 0 2.264425 5.361892 9.023769 25 6 0 1.322487 5.922378 8.177979 26 6 0 0.069846 9.649358 2.730013 27 6 0 1.179013 9.294907 1.966261 28 6 0 1.283479 9.734325 0.658422 29 6 0 0.320691 10.524813 0.057916 30 6 0 -0.791107 10.885668 0.808390 31 6 0 -0.892896 10.445734 2.114711 32 1 0 4.018856 11.847983 6.080809 33 1 0 0.825185 12.618351 3.526579 34 1 0 0.912721 7.973411 5.322990 35 1 0 -2.207696 8.974797 4.140695 36 1 0 -2.744128 7.002860 8.934769 37 1 0 -1.027582 6.782075 10.475289 38 1 0 0.628855 5.770783 11.980396 39 1 0 3.191707 4.967721 8.624613 40 1 0 1.511258 5.963567 7.112533 41 1 0 1.954021 8.677458 2.398986 42 1 0 0.441063 10.847325 -0.969030 43 1 0 -1.579571 11.502628 0.394539 44 1 0 -0.929744 11.081049 4.841413 45 1 0 -0.239988 10.104681 6.146912 46 1 0 -0.486856 6.499190 3.616888 47 1 0 -2.259965 6.514120 3.627454 48 1 0 -1.377273 7.427897 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917686 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647828 4.234228 4.799720 0.000000 5 N 5.482016 3.871528 5.596490 2.847570 0.000000 6 N 5.977089 5.175304 6.189762 3.085352 1.352498 7 N 7.665651 5.320556 5.658038 4.506159 2.188581 8 N 2.551363 5.245464 7.415649 2.764377 4.375202 9 N 9.342028 12.661505 13.163242 9.005359 10.139632 10 C 7.254558 5.837922 6.174908 4.068944 2.084567 11 C 6.630359 4.014818 5.259463 3.819772 1.343568 12 C 4.117890 2.996497 5.825894 2.421319 1.449167 13 C 4.045196 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875226 2.438842 3.849284 15 C 3.697777 3.804143 5.594929 2.960281 5.057062 16 C 1.734572 4.218160 7.165846 2.938746 4.277909 17 C 1.718390 6.332761 9.531526 4.986592 5.953548 18 C 2.540040 6.338230 8.789419 4.083362 5.355020 19 C 8.187417 11.551477 12.267114 7.976856 9.148322 20 C 3.984813 7.620138 9.490184 4.756663 6.053959 21 C 4.699688 8.700243 10.839814 6.072725 7.038508 22 C 6.072294 9.922794 11.637631 6.957120 7.940352 23 C 6.758201 10.190957 11.223572 6.760832 7.982623 24 C 6.291557 9.292041 9.926917 5.609926 7.129603 25 C 4.977352 7.977252 8.988786 4.476139 6.116039 26 C 5.273574 2.370001 3.620760 2.360572 3.012956 27 C 6.427567 3.618460 2.346089 2.654421 3.657291 28 C 7.590276 4.070328 1.346324 4.037258 4.668831 29 C 7.835905 3.614004 2.350049 4.948423 5.139563 30 C 6.923959 2.343795 3.605861 4.797149 4.700819 31 C 5.610598 1.356957 4.059864 3.683406 3.672650 32 H 8.042833 6.912129 6.817748 4.792433 3.126631 33 H 6.810509 3.413907 5.071277 4.312414 2.133336 34 H 4.118832 4.772486 5.744961 0.977286 3.239577 35 H 2.847529 2.278027 6.220720 3.355049 4.117365 36 H 2.453644 7.245976 10.610122 6.049461 6.881846 37 H 4.423396 8.706371 11.363919 6.572801 7.289906 38 H 6.768922 10.780681 12.683313 7.976427 8.785457 39 H 7.115222 9.734288 9.769528 5.797273 7.454988 40 H 4.919301 7.364939 7.984271 3.631980 5.624622 41 H 6.569807 4.507250 2.584573 2.261054 3.778101 42 H 8.867508 4.502982 2.590871 5.991392 6.106906 43 H 7.360181 2.554598 4.506152 5.763594 5.427031 44 H 4.183829 2.295727 6.144330 3.359273 2.073749 45 H 3.538276 3.824600 6.766959 2.722086 2.044119 46 H 4.193678 4.642444 5.468637 2.623015 5.181009 47 H 3.433593 4.388224 6.570003 3.939717 5.961098 48 H 4.592877 3.472090 4.882121 3.366830 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432516 0.000000 9 N 9.149185 11.237163 7.628241 0.000000 10 C 1.317532 1.358382 5.738982 9.921003 0.000000 11 C 2.200630 1.319493 5.665750 11.311827 2.087747 12 C 2.439853 3.603090 3.364713 10.017429 3.477203 13 C 3.301320 4.419128 2.967155 9.999921 4.296948 14 C 4.615466 5.900645 2.476438 10.045394 5.733921 15 C 5.743519 6.938370 3.180576 10.374790 6.788688 16 C 4.729563 6.442543 1.300663 8.885582 5.999240 17 C 6.068762 8.068034 2.302818 7.749411 7.380904 18 C 5.264122 7.382432 1.381664 6.857073 6.567287 19 C 8.224823 10.370519 6.488148 1.157403 9.081949 20 C 5.637581 7.871203 2.467400 5.383585 6.858847 21 C 6.541163 8.786069 3.729551 4.825828 7.717049 22 C 7.255264 9.500312 4.874465 3.505105 8.323534 23 C 7.174272 9.384465 5.086548 2.591375 8.151575 24 C 6.358270 8.531174 4.254267 3.505662 7.339879 25 C 5.537451 7.735850 2.876120 4.827045 6.652627 26 C 4.023095 4.375570 4.426798 11.337438 4.657938 27 C 4.395575 4.489904 5.188313 11.514797 4.783594 28 C 5.476274 5.062871 6.534249 12.830138 5.627372 29 C 6.166310 5.513965 7.205057 13.913453 6.297296 30 C 5.907576 5.417270 6.681977 13.776708 6.202068 31 C 4.903129 4.865973 5.356572 12.553418 5.430077 32 H 2.098292 2.150992 6.361424 9.624954 1.081060 33 H 3.229555 2.145928 6.159713 12.257633 3.146792 34 H 3.250078 5.039159 1.920013 8.151025 4.392816 35 H 5.092196 6.131712 3.316638 10.936959 6.147875 36 H 6.943651 8.962581 3.345271 7.701456 8.240260 37 H 6.911844 9.107055 4.065519 5.629613 8.110803 38 H 8.082858 10.306015 5.830625 3.487281 9.118206 39 H 6.613770 8.678129 4.894423 3.488337 7.476548 40 H 5.131865 7.228273 2.532316 5.640006 6.225878 41 H 4.191101 4.563639 4.939685 10.716595 4.592885 42 H 7.111667 6.237861 8.277679 14.915724 7.120274 43 H 6.701016 6.082435 7.437743 14.683321 6.967141 44 H 3.266045 3.955227 4.073770 10.944580 4.121085 45 H 2.527240 4.182725 2.756263 9.189100 3.751251 46 H 5.641281 6.969491 3.005533 9.657296 6.671795 47 H 6.641866 7.926160 3.474323 10.554195 7.748314 48 H 6.090540 6.952417 4.187093 11.338869 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976851 2.526396 1.506938 2.481673 17 C 7.239205 4.809182 4.825272 3.916772 4.665021 18 C 6.686436 4.391022 4.275005 3.672855 4.350973 19 C 10.358421 8.947720 8.922404 8.919765 9.277936 20 C 7.391699 5.362237 5.284886 4.937157 5.489370 21 C 8.368506 6.395468 6.521949 6.142972 6.775338 22 C 9.240922 7.469349 7.586076 7.340190 7.892896 23 C 9.242294 7.658034 7.620134 7.538602 7.942910 24 C 8.367662 6.821678 6.596184 6.599914 6.886169 25 C 7.399982 5.630720 5.345085 5.240328 5.575308 26 C 3.313152 2.515600 1.525463 2.537327 2.998002 27 C 3.738820 3.583948 2.536361 3.621035 3.662660 28 C 4.396414 4.719055 3.806065 4.763656 4.651916 29 C 4.696322 5.076548 4.348405 5.118541 5.091874 30 C 4.359082 4.386282 3.844259 4.417085 4.634223 31 C 3.668989 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464016 5.221948 6.637928 7.639034 33 H 1.080374 2.860630 3.598022 4.874945 5.922468 34 H 4.401811 2.664005 1.930565 2.481929 3.077114 35 H 4.909962 2.738148 2.163834 1.091724 2.153313 36 H 8.162108 5.770324 5.884806 4.952559 5.661538 37 H 8.609029 6.547690 6.810618 6.305285 7.047596 38 H 10.072762 8.327308 8.545089 8.269016 8.869978 39 H 8.617656 7.278207 6.938136 7.076296 7.229261 40 H 6.859815 5.149677 4.633939 4.619284 4.804851 41 H 4.034680 3.830463 2.733424 3.865114 3.816598 42 H 5.526356 6.123500 5.431213 6.168416 6.054685 43 H 4.999589 5.062624 4.689743 5.088637 5.344989 44 H 2.720299 1.089660 2.184906 2.813100 4.225154 45 H 3.297641 1.089280 2.176736 2.737708 4.183423 46 H 6.079713 4.222620 2.784056 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884006 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254450 5.761922 10.288481 6.767379 27 C 4.877305 7.243278 6.561747 10.530419 7.377863 28 C 6.126844 8.530638 7.910411 11.866055 8.755183 29 C 6.576015 8.989333 8.553950 12.910129 9.549258 30 C 5.870145 8.219076 7.962908 12.722896 9.093105 31 C 4.531451 6.861631 6.611899 11.479267 7.764563 32 H 6.785617 7.984460 7.082600 8.880178 7.163615 33 H 5.739862 7.647334 7.230524 11.274080 8.085482 34 H 2.440661 4.189983 3.175381 7.094631 3.780773 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742033 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784554 4.022159 2.686846 4.590156 2.148075 41 H 4.899756 7.145569 6.290588 9.775128 6.920365 42 H 7.639173 10.054602 9.629478 13.928092 10.619058 43 H 6.510919 8.775420 8.659516 13.611466 9.864678 44 H 3.387585 5.160673 5.010442 9.858850 6.122930 45 H 2.569568 3.956114 3.547203 8.105879 4.479177 46 H 2.769334 4.791481 4.198206 8.597393 5.102192 47 H 2.685134 4.464751 4.392193 9.447960 5.588137 48 H 3.436934 5.698756 5.407210 10.257778 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070870 9.025884 7.925270 6.718618 27 C 8.702410 9.609337 9.366057 8.152002 7.069652 28 C 10.082513 10.990752 10.724972 9.489966 8.430670 29 C 10.839099 11.846292 11.706750 10.527126 9.387301 30 C 10.316621 11.422718 11.445225 10.360542 9.133037 31 C 8.963101 10.091970 10.173954 9.140526 7.882379 32 H 7.931812 8.370329 8.093416 7.335422 6.839687 33 H 9.088246 10.046376 10.106942 9.216653 8.168163 34 H 5.105171 5.995855 5.839339 4.726828 3.539153 35 H 6.797048 8.065456 8.393852 7.543034 6.170827 36 H 2.929234 4.246296 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263826 9.056507 8.681617 7.414653 6.433200 42 H 11.915814 12.912268 12.744344 11.544291 10.425919 43 H 11.040892 12.199072 12.305151 11.267144 10.007151 44 H 7.076839 8.229049 8.539989 7.771974 6.543478 45 H 5.409931 6.503113 6.797978 6.086250 4.904919 46 H 6.455307 7.445009 7.325339 6.172306 4.940646 47 H 6.782581 7.941461 8.097253 7.135682 5.821632 48 H 7.837347 8.942425 8.944955 7.838027 6.554885 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626408 5.613592 6.430562 7.190441 7.201402 33 H 3.165434 3.688505 4.093161 4.082774 3.605986 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037379 4.989129 5.046225 4.094192 36 H 7.308994 8.318931 9.601065 10.029746 9.215667 37 H 8.331564 9.142589 10.508457 11.151125 10.504490 38 H 10.046164 10.630382 12.013546 12.839053 12.368995 39 H 8.149236 8.192016 9.477450 10.607182 10.581977 40 H 5.905015 6.139408 7.478372 8.484694 8.322871 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920309 4.975423 4.040132 45 H 3.460999 4.488557 5.708033 6.129172 5.423420 46 H 3.319642 3.649071 4.727865 5.433604 5.217415 47 H 4.007884 4.724289 5.633904 5.957101 5.405099 48 H 2.671974 3.194760 3.927393 4.236593 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466958 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023412 4.980986 0.000000 35 H 2.827891 7.126653 4.780271 3.483906 0.000000 36 H 7.860893 8.795354 8.574512 5.230628 5.211472 37 H 9.129064 8.392938 9.261718 5.632960 6.806450 38 H 11.022823 9.123025 10.880935 7.018062 8.931552 39 H 9.437767 7.381945 9.493288 5.012850 8.081815 40 H 7.130779 6.479109 7.590514 2.756843 5.632934 41 H 3.363414 5.279355 4.251632 3.182733 4.521267 42 H 3.383811 7.968824 4.847121 6.933351 6.052403 43 H 2.132495 7.987197 4.103335 6.554122 4.562692 44 H 2.799980 5.158773 2.678033 3.644723 2.561340 45 H 4.098933 4.602306 3.784081 2.559277 3.028765 46 H 4.242242 7.414980 6.258893 2.653852 3.060114 47 H 4.428867 8.596083 6.840319 3.882051 2.514176 48 H 3.069538 7.887991 5.750297 3.754834 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316997 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815277 10.099913 7.352037 5.456993 42 H 11.091014 12.233381 13.910218 11.583340 9.503056 43 H 9.723149 11.144946 13.113476 11.541413 9.239365 44 H 6.056334 7.087405 9.032897 8.286842 6.107790 45 H 4.864582 5.513154 7.318955 6.656117 4.598708 46 H 5.799037 6.885497 8.468982 6.399573 4.061882 47 H 5.351717 6.963003 8.869581 7.555374 5.164398 48 H 6.691918 8.110872 9.929651 8.105680 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974528 4.513833 0.000000 45 H 4.571389 7.186931 6.069475 1.770137 0.000000 46 H 3.490848 6.387327 6.050781 4.763302 4.411523 47 H 4.893552 6.870217 5.983301 4.909178 4.829090 48 H 3.557938 5.131660 4.545013 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521118792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2453 1409. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000017 0.000000734 0.000000262 2 9 0.000000339 0.000001103 0.000000651 3 9 -0.000000353 0.000000418 -0.000000070 4 8 -0.000000146 -0.000000018 -0.000000093 5 7 0.000000657 -0.000000292 0.000000377 6 7 0.000000646 -0.000000412 0.000000356 7 7 0.000001166 -0.000000587 0.000000411 8 7 -0.000000237 0.000000007 -0.000000161 9 7 -0.000000373 -0.000002180 -0.000001040 10 6 0.000000902 -0.000000746 0.000000270 11 6 0.000000928 -0.000000094 0.000000532 12 6 0.000000492 0.000000166 0.000000391 13 6 0.000000058 0.000000360 0.000000145 14 6 -0.000000186 0.000000627 0.000000166 15 6 -0.000000603 0.000000829 -0.000000063 16 6 -0.000000166 0.000000458 0.000000048 17 6 -0.000000102 0.000000279 0.000000055 18 6 -0.000000190 -0.000000065 -0.000000121 19 6 -0.000000745 -0.000001559 -0.000001244 20 6 -0.000000228 -0.000000501 -0.000000350 21 6 -0.000000067 -0.000000679 -0.000000259 22 6 0.000000047 -0.000001146 -0.000000587 23 6 -0.000000285 -0.000001390 -0.000000655 24 6 -0.000000534 -0.000001220 -0.000000578 25 6 -0.000000361 -0.000000811 -0.000000569 26 6 0.000000015 0.000000555 0.000000226 27 6 -0.000000170 0.000000403 0.000000050 28 6 -0.000000187 0.000000584 0.000000124 29 6 -0.000000035 0.000000960 0.000000351 30 6 0.000000145 0.000001124 0.000000529 31 6 0.000000191 0.000000912 0.000000483 32 1 0.000000960 -0.000001112 0.000000192 33 1 0.000000923 0.000000175 0.000000605 34 1 -0.000000155 -0.000000149 -0.000000159 35 1 -0.000000014 0.000000931 0.000000362 36 1 -0.000000039 0.000000254 0.000000074 37 1 0.000000062 -0.000000455 -0.000000156 38 1 -0.000000052 -0.000001181 -0.000000551 39 1 -0.000000694 -0.000001378 -0.000000956 40 1 -0.000000557 -0.000000649 -0.000000601 41 1 -0.000000284 0.000000103 -0.000000147 42 1 -0.000000056 0.000001103 0.000000397 43 1 0.000000267 0.000001415 0.000000727 44 1 0.000000641 0.000000454 0.000000586 45 1 0.000000519 0.000000060 0.000000336 46 1 -0.000000766 0.000000554 -0.000000270 47 1 -0.000000753 0.000001043 -0.000000075 48 1 -0.000000636 0.000001012 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002180 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 0.000000362 RMS 0.000000088 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 16 111 DE= 1.36D-11 DEPred=-1.54D-11 R=-8.84D-01 Trust test=-8.84D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00237 0.00299 0.00400 0.00436 0.00682 Eigenvalues --- 0.00866 0.01039 0.01420 0.01621 0.01650 Eigenvalues --- 0.01824 0.01920 0.02089 0.02124 0.02131 Eigenvalues --- 0.02177 0.02191 0.02218 0.02225 0.02233 Eigenvalues --- 0.02238 0.02240 0.02263 0.02265 0.02272 Eigenvalues --- 0.02295 0.02297 0.02318 0.02376 0.02508 Eigenvalues --- 0.02545 0.02580 0.02935 0.03268 0.04401 Eigenvalues --- 0.04697 0.04979 0.05215 0.05491 0.05537 Eigenvalues --- 0.05627 0.06013 0.06686 0.06889 0.07094 Eigenvalues --- 0.07464 0.08441 0.08539 0.09539 0.12795 Eigenvalues --- 0.15261 0.15680 0.15849 0.15973 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16015 Eigenvalues --- 0.16023 0.16096 0.16267 0.17359 0.17662 Eigenvalues --- 0.18852 0.19484 0.21316 0.22024 0.22183 Eigenvalues --- 0.22910 0.23219 0.23314 0.23431 0.23728 Eigenvalues --- 0.24189 0.24615 0.24862 0.24998 0.25003 Eigenvalues --- 0.25258 0.25698 0.25809 0.26241 0.27154 Eigenvalues --- 0.28518 0.29581 0.29947 0.30244 0.31774 Eigenvalues --- 0.32256 0.33153 0.34187 0.34581 0.34657 Eigenvalues --- 0.34724 0.34885 0.34964 0.35221 0.35517 Eigenvalues --- 0.35543 0.35573 0.35598 0.35631 0.35684 Eigenvalues --- 0.35821 0.35990 0.36036 0.36368 0.36487 Eigenvalues --- 0.38733 0.40682 0.41159 0.42711 0.42757 Eigenvalues --- 0.43330 0.43665 0.46104 0.46307 0.47004 Eigenvalues --- 0.47139 0.47295 0.47584 0.47978 0.48028 Eigenvalues --- 0.48564 0.48709 0.50345 0.51393 0.52409 Eigenvalues --- 0.52901 0.53389 0.54013 0.56500 0.60071 Eigenvalues --- 0.65040 0.67320 1.30618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.87187999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37385682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 -0.00000 0.00000 0.00000 0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92681 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 0.00000 -0.00000 -0.00000 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11454 D5 1.27099 0.00000 0.00000 0.00002 0.00002 1.27101 D6 -0.83645 0.00000 0.00000 0.00002 0.00002 -0.83643 D7 -2.93527 -0.00000 0.00000 0.00002 0.00002 -2.93525 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00095 D9 3.11824 0.00000 0.00000 0.00000 0.00000 3.11824 D10 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D11 -3.13402 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0.00000 0.00000 0.00000 0.00060 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 0.000218 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.961458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978063 7.926458 6.673662 2 9 0 -1.989274 10.819206 2.821676 3 9 0 2.367756 9.376074 -0.054734 4 8 0 1.084468 8.418424 4.470020 5 7 0 1.125822 11.197525 5.089255 6 7 0 2.143227 10.918538 5.935602 7 7 0 2.702143 12.623052 4.566789 8 7 0 -0.492353 7.381517 6.489982 9 7 0 3.769322 4.254657 11.990064 10 6 0 3.060267 11.796634 5.583639 11 6 0 1.480245 12.213042 4.284092 12 6 0 -0.101841 10.427968 5.115916 13 6 0 -0.055085 9.191366 4.179726 14 6 0 -1.351195 8.339269 4.373892 15 6 0 -1.368950 7.117934 3.443991 16 6 0 -1.478358 7.879585 5.803361 17 6 0 -2.193848 7.228694 8.034175 18 6 0 -0.874537 7.012739 7.765494 19 6 0 2.985400 4.722469 11.278586 20 6 0 0.121017 6.429809 8.682262 21 6 0 -0.114450 6.371370 10.060180 22 6 0 0.818235 5.810048 10.914145 23 6 0 2.013892 5.301822 10.397227 24 6 0 2.264399 5.361822 9.023744 25 6 0 1.322462 5.922321 8.177961 26 6 0 0.069843 9.649360 2.730012 27 6 0 1.179019 9.294919 1.966269 28 6 0 1.283488 9.734331 0.658428 29 6 0 0.320694 10.524803 0.057912 30 6 0 -0.791114 10.885648 0.808377 31 6 0 -0.892906 10.445720 2.114698 32 1 0 4.018797 11.848029 6.080900 33 1 0 0.825225 12.618306 3.526518 34 1 0 0.912719 7.973431 5.322999 35 1 0 -2.207699 8.974780 4.140683 36 1 0 -2.744110 7.002911 8.934790 37 1 0 -1.027524 6.782167 10.475301 38 1 0 0.628910 5.770851 11.980398 39 1 0 3.191657 4.967605 8.624578 40 1 0 1.511211 5.963477 7.112510 41 1 0 1.954033 8.677484 2.399003 42 1 0 0.441068 10.847311 -0.969036 43 1 0 -1.579583 11.502595 0.394516 44 1 0 -0.929766 11.081063 4.841391 45 1 0 -0.240024 10.104705 6.146904 46 1 0 -0.486823 6.499191 3.616906 47 1 0 -2.259933 6.514099 3.627459 48 1 0 -1.377242 7.427880 2.397740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917671 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647819 4.234228 4.799721 0.000000 5 N 5.481980 3.871546 5.596491 2.847554 0.000000 6 N 5.977031 5.175323 6.189809 3.085364 1.352497 7 N 7.665615 5.320590 5.658018 4.506122 2.188581 8 N 2.551363 5.245469 7.415645 2.764378 4.375208 9 N 9.342027 12.661520 13.163224 9.005357 10.139658 10 C 7.254505 5.837951 6.174945 4.068935 2.084568 11 C 6.630336 4.014848 5.259418 3.819730 1.343569 12 C 4.117861 2.996500 5.825892 2.421317 1.449167 13 C 4.045184 2.869713 4.882103 1.407228 2.499291 14 C 2.847113 2.994429 5.875227 2.438844 3.849284 15 C 3.697800 3.804142 5.594930 2.960282 5.057059 16 C 1.734571 4.218158 7.165846 2.938745 4.277901 17 C 1.718390 6.332754 9.531522 4.986583 5.953518 18 C 2.540040 6.338231 8.789413 4.083356 5.355010 19 C 8.187415 11.551490 12.267097 7.976854 9.148344 20 C 3.984812 7.620144 9.490174 4.756659 6.053961 21 C 4.699690 8.700238 10.839791 6.072702 7.038475 22 C 6.072296 9.922794 11.637606 6.957101 7.940332 23 C 6.758200 10.190968 11.223557 6.760829 7.982640 24 C 6.291554 9.292063 9.926916 5.609942 7.129656 25 C 4.977349 7.977272 8.988788 4.476158 6.116089 26 C 5.273566 2.370001 3.620760 2.360572 3.012962 27 C 6.427563 3.618461 2.346089 2.654422 3.657291 28 C 7.590275 4.070328 1.346323 4.037259 4.668836 29 C 7.835902 3.614004 2.350049 4.948423 5.139573 30 C 6.923953 2.343796 3.605862 4.797149 4.700834 31 C 5.610589 1.356957 4.059864 3.683406 3.672664 32 H 8.042770 6.912159 6.817808 4.792434 3.126631 33 H 6.810503 3.413938 5.071177 4.312356 2.133336 34 H 4.118821 4.772486 5.744959 0.977286 3.239573 35 H 2.847529 2.278025 6.220720 3.355050 4.117372 36 H 2.453645 7.245968 10.610119 6.049450 6.881809 37 H 4.423399 8.706355 11.363886 6.572765 7.289840 38 H 6.768925 10.780675 12.683281 7.976399 8.785417 39 H 7.115218 9.734318 9.769537 5.797304 7.455070 40 H 4.919295 7.364968 7.984289 3.632027 5.624708 41 H 6.569804 4.507250 2.584574 2.261055 3.778095 42 H 8.867506 4.502982 2.590871 5.991393 6.106916 43 H 7.360175 2.554598 4.506152 5.763594 5.427049 44 H 4.183811 2.295730 6.144322 3.359271 2.073752 45 H 3.538233 3.824596 6.766960 2.722088 2.044117 46 H 4.193700 4.642443 5.468639 2.623016 5.181001 47 H 3.433631 4.388222 6.570004 3.939718 5.961096 48 H 4.592899 3.472089 4.882121 3.366829 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432509 0.000000 9 N 9.149208 11.237167 7.628239 0.000000 10 C 1.317533 1.358382 5.738974 9.921011 0.000000 11 C 2.200629 1.319493 5.665750 11.311842 2.087747 12 C 2.439851 3.603090 3.364732 10.017463 3.477202 13 C 3.301333 4.419117 2.967160 9.999928 4.296953 14 C 4.615469 5.900640 2.476436 10.045388 5.733921 15 C 5.743527 6.938357 3.180559 10.374756 6.788689 16 C 4.729546 6.442530 1.300664 8.885581 5.999223 17 C 6.068705 8.067998 2.302818 7.749410 7.380848 18 C 5.264093 7.382410 1.381663 6.857072 6.567254 19 C 8.224841 10.370519 6.488146 1.157403 9.081951 20 C 5.637567 7.871187 2.467400 5.383584 6.858823 21 C 6.541100 8.786015 3.729547 4.825827 7.716977 22 C 7.255217 9.500267 4.874462 3.505104 8.323474 23 C 7.174282 9.384460 5.086547 2.591374 8.151571 24 C 6.358333 8.531209 4.254268 3.505661 7.339928 25 C 5.537510 7.735882 2.876123 4.827044 6.652670 26 C 4.023126 4.375569 4.426799 11.337440 4.657962 27 C 4.395616 4.489886 5.188311 11.514789 4.783622 28 C 5.476318 5.062863 6.534246 12.830128 5.627410 29 C 6.166352 5.513976 7.205055 13.913448 6.297339 30 C 5.907612 5.417295 6.681978 13.776711 6.202110 31 C 4.903159 4.865994 5.356574 12.553425 5.430110 32 H 2.098292 2.150993 6.361412 9.624955 1.081060 33 H 3.229555 2.145928 6.159715 12.257648 3.146792 34 H 3.250091 5.039134 1.920010 8.151025 4.392810 35 H 5.092199 6.131721 3.316640 10.936961 6.147881 36 H 6.943582 8.962538 3.345271 7.701454 8.240193 37 H 6.911736 9.106968 4.065513 5.629613 8.110688 38 H 8.082783 10.305947 5.830621 3.487280 9.118118 39 H 6.613879 8.678199 4.894425 3.488336 7.476644 40 H 5.131977 7.228344 2.532320 5.640006 6.225973 41 H 4.191140 4.563604 4.939680 10.716581 4.592903 42 H 7.111711 6.237874 8.277677 14.915717 7.120321 43 H 6.701050 6.082472 7.437745 14.683328 6.967185 44 H 3.266038 3.955238 4.073797 10.944623 4.121085 45 H 2.527224 4.182725 2.756288 9.189147 3.751241 46 H 5.641289 6.969466 3.005510 9.657250 6.671790 47 H 6.641869 7.926150 3.474304 10.554154 7.748312 48 H 6.090556 6.952408 4.187078 11.338834 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.526146 0.000000 13 C 3.390966 1.551715 0.000000 14 C 4.799086 2.544435 1.563225 0.000000 15 C 5.897779 3.918829 2.562551 1.535152 0.000000 16 C 5.462633 2.976850 2.526394 1.506937 2.481674 17 C 7.239185 4.809166 4.825263 3.916773 4.665031 18 C 6.686427 4.391026 4.275003 3.672853 4.350965 19 C 10.358432 8.947753 8.922410 8.919759 9.277904 20 C 7.391696 5.362253 5.284887 4.937154 5.489353 21 C 8.368474 6.395458 6.521935 6.142966 6.775329 22 C 9.240898 7.469350 7.586066 7.340184 7.892880 23 C 9.242302 7.658063 7.620139 7.538597 7.942881 24 C 8.367700 6.821733 6.596205 6.599911 6.886131 25 C 7.400018 5.630773 5.345107 5.240326 5.575272 26 C 3.313135 2.515600 1.525463 2.537327 2.998001 27 C 3.738780 3.583947 2.536361 3.621036 3.662660 28 C 4.396380 4.719054 3.806065 4.763657 4.651917 29 C 4.696308 5.076546 4.348405 5.118541 5.091875 30 C 4.359088 4.386282 3.844259 4.417085 4.634224 31 C 3.668997 3.103773 2.557281 3.122679 3.614941 32 H 3.131454 4.464015 5.221957 6.637928 7.639039 33 H 1.080374 2.860632 3.597991 4.874936 5.922441 34 H 4.401785 2.664013 1.930566 2.481924 3.077102 35 H 4.909973 2.738152 2.163835 1.091724 2.153313 36 H 8.162084 5.770303 5.884796 4.952560 5.661552 37 H 8.608970 6.547653 6.810590 6.305277 7.047597 38 H 10.072721 8.327295 8.545071 8.269009 8.869967 39 H 8.617720 7.278282 6.938169 7.076295 7.229213 40 H 6.859880 5.149757 4.633980 4.619283 4.804802 41 H 4.034626 3.830461 2.733424 3.865114 3.816597 42 H 5.526343 6.123499 5.431213 6.168416 6.054686 43 H 4.999608 5.062624 4.689743 5.088637 5.344990 44 H 2.720315 1.089660 2.184908 2.813111 4.225163 45 H 3.297647 1.089280 2.176736 2.737706 4.183421 46 H 6.079686 4.222621 2.784056 2.169344 1.091279 47 H 6.848215 4.710758 3.511996 2.171224 1.091846 48 H 5.883990 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027143 2.500934 3.716512 1.399113 22 C 5.973060 4.402207 3.771730 2.451989 2.418992 23 C 6.320148 5.196337 4.265709 1.433971 2.792210 24 C 5.542403 4.933601 3.763195 2.452127 2.418944 25 C 4.161034 3.753894 2.487156 3.717376 1.398333 26 C 3.869691 6.254444 5.761919 10.288482 6.767378 27 C 4.877305 7.243273 6.561742 10.530411 7.377858 28 C 6.126844 8.530635 7.910406 11.866045 8.755177 29 C 6.576014 8.989329 8.553947 12.910123 9.549255 30 C 5.870144 8.219072 7.962906 12.722898 9.093105 31 C 4.531450 6.861626 6.611898 11.479273 7.764565 32 H 6.785595 7.984391 7.082557 8.880173 7.163580 33 H 5.739860 7.647332 7.230525 11.274092 8.085486 34 H 2.440657 4.189972 3.175373 7.094630 3.780768 35 H 2.120351 4.267117 4.331995 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597051 2.932775 37 H 4.820228 2.742042 2.723898 4.581614 2.158307 38 H 6.858799 5.066157 4.644142 2.672955 3.401453 39 H 6.184491 5.870669 4.631903 2.673274 3.401499 40 H 3.784556 4.022151 2.686844 4.590156 2.148075 41 H 4.899756 7.145563 6.290581 9.775114 6.920356 42 H 7.639172 10.054600 9.629474 13.928085 10.619053 43 H 6.510918 8.775417 8.659516 13.611472 9.864681 44 H 3.387595 5.160670 5.010458 9.858891 6.122956 45 H 2.569563 3.956091 3.547209 8.105923 4.479201 46 H 2.769334 4.791490 4.198194 8.597350 5.102168 47 H 2.685137 4.464769 4.392186 9.447921 5.588118 48 H 3.436934 5.698765 5.407202 10.257745 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031846 9.070858 9.025885 7.925284 6.718633 27 C 8.702390 9.609318 9.366049 8.152010 7.069661 28 C 10.082494 10.990733 10.724963 9.489971 8.430677 29 C 10.839083 11.846277 11.706745 10.527133 9.387310 30 C 10.316610 11.422709 11.445227 10.360554 9.133050 31 C 8.963091 10.091964 10.173958 9.140542 7.882395 32 H 7.931721 8.370250 8.093402 7.335471 6.839730 33 H 9.088230 10.046366 10.106953 9.216684 8.168193 34 H 5.105150 5.995838 5.839337 4.726844 3.539173 35 H 6.797049 8.065457 8.393854 7.543037 6.170831 36 H 2.929242 4.246301 5.260324 5.271266 4.275216 37 H 1.083874 2.131766 3.383449 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145888 40 H 3.390857 3.867324 3.388191 2.140584 1.082823 41 H 8.263801 9.056482 8.681604 7.414657 6.433207 42 H 11.915798 12.912253 12.744337 11.544296 10.425926 43 H 11.040885 12.199067 12.305156 11.267159 10.007164 44 H 7.076843 8.229061 8.540026 7.772032 6.543535 45 H 5.409924 6.503121 6.798019 6.086319 4.904986 46 H 6.455291 7.444985 7.325300 6.172255 4.940599 47 H 6.782578 7.941449 8.097219 7.135630 5.821583 48 H 7.837336 8.942408 8.944926 7.837989 6.554851 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626441 5.613635 6.430617 7.190500 7.201453 33 H 3.165385 3.688420 4.093074 4.082712 3.605960 34 H 3.200432 3.617303 4.999647 5.880573 5.636122 35 H 2.762653 4.037379 4.989129 5.046223 4.094191 36 H 7.308987 8.318926 9.601061 10.029742 9.215663 37 H 8.331537 9.142558 10.508427 11.151099 10.504469 38 H 10.046145 10.630355 12.013519 12.839032 12.368980 39 H 8.149261 8.192035 9.477464 10.607198 10.581999 40 H 5.905046 6.139434 7.478394 8.484714 8.322894 41 H 2.145760 1.081264 2.143866 3.400161 3.865478 42 H 3.905873 3.401544 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987934 4.920302 4.975415 4.040126 45 H 3.460999 4.488558 5.708033 6.129170 5.423417 46 H 3.319642 3.649072 4.727867 5.433606 5.217416 47 H 4.007883 4.724289 5.633904 5.957101 5.405099 48 H 2.671972 3.194758 3.927393 4.236593 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466997 0.000000 33 H 3.108912 4.161381 0.000000 34 H 4.434601 5.023410 4.980950 0.000000 35 H 2.827890 7.126658 4.780283 3.483903 0.000000 36 H 7.860887 8.795270 8.574510 5.230616 5.211474 37 H 9.129042 8.392799 9.261683 5.632927 6.806449 38 H 11.022810 9.122911 10.880912 7.018038 8.931553 39 H 9.437792 7.382052 9.493336 5.012880 8.081819 40 H 7.130806 6.479210 7.590564 2.756892 5.632938 41 H 3.363414 5.279392 4.251538 3.182731 4.521267 42 H 3.383811 7.968888 4.847061 6.933350 6.052402 43 H 2.132495 7.987249 4.103334 6.554122 4.562691 44 H 2.799978 5.158770 2.678059 3.644733 2.561353 45 H 4.098931 4.602293 3.784094 2.559291 3.028762 46 H 4.242242 7.414982 6.258850 2.653837 3.060114 47 H 4.428866 8.596083 6.840302 3.882039 2.514176 48 H 3.069537 7.888006 5.750263 3.754822 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317017 0.000000 38 H 4.708605 2.455983 0.000000 39 H 6.282677 4.951696 4.298186 0.000000 40 H 4.744353 4.292294 4.950949 2.470224 0.000000 41 H 8.221512 8.815242 10.099880 7.352053 5.457020 42 H 11.091011 12.233356 13.910196 11.583354 9.503074 43 H 9.723145 11.144928 13.113466 11.541435 9.239387 44 H 6.056326 7.087383 9.032897 8.286917 6.107867 45 H 4.864553 5.513114 7.318947 6.656207 4.598803 46 H 5.799049 6.885493 8.468963 6.399512 4.061819 47 H 5.351741 6.963019 8.869578 7.555307 5.164329 48 H 6.691932 8.110871 9.929639 8.105634 5.719851 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478700 5.974520 4.513829 0.000000 45 H 4.571391 7.186929 6.069471 1.770137 0.000000 46 H 3.490849 6.387330 6.050783 4.763309 4.411522 47 H 4.893552 6.870218 5.983301 4.909189 4.829088 48 H 3.557936 5.131661 4.545014 4.417852 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724516 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525352014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000010 0.000019 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2095 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2818 2731. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000283 0.000000746 0.000000353 2 9 0.000000458 0.000001135 0.000000626 3 9 -0.000000097 0.000000321 -0.000000253 4 8 -0.000000001 -0.000000279 -0.000000109 5 7 0.000000626 0.000000052 0.000000320 6 7 0.000000828 -0.000000448 0.000000558 7 7 0.000001094 -0.000000106 0.000000743 8 7 -0.000000571 0.000000353 -0.000000282 9 7 -0.000000563 -0.000002015 -0.000001216 10 6 0.000000959 -0.000001219 -0.000000146 11 6 0.000000681 -0.000000466 0.000000554 12 6 0.000000569 -0.000000153 0.000000233 13 6 -0.000000287 0.000000559 0.000000066 14 6 -0.000000076 0.000000795 0.000000174 15 6 -0.000000701 0.000000881 0.000000003 16 6 0.000000628 0.000000073 0.000000093 17 6 -0.000000047 0.000000237 -0.000000119 18 6 -0.000000157 -0.000000178 0.000000196 19 6 -0.000000215 -0.000001951 -0.000000751 20 6 -0.000000234 -0.000000463 -0.000000465 21 6 -0.000000095 -0.000000735 -0.000000441 22 6 -0.000000178 -0.000001086 -0.000000575 23 6 -0.000000431 -0.000001278 -0.000000738 24 6 -0.000000538 -0.000001115 -0.000000826 25 6 -0.000000476 -0.000000672 -0.000000527 26 6 -0.000000016 0.000000589 0.000000254 27 6 -0.000000025 0.000000356 -0.000000021 28 6 -0.000000613 0.000000680 0.000000489 29 6 0.000000078 0.000000969 0.000000188 30 6 0.000000220 0.000001111 0.000000520 31 6 0.000000103 0.000000917 0.000000593 32 1 0.000000992 -0.000001103 0.000000176 33 1 0.000000925 0.000000294 0.000000670 34 1 -0.000000151 -0.000000149 -0.000000143 35 1 -0.000000018 0.000001015 0.000000379 36 1 -0.000000053 0.000000275 0.000000078 37 1 0.000000056 -0.000000537 -0.000000125 38 1 -0.000000062 -0.000001239 -0.000000507 39 1 -0.000000624 -0.000001342 -0.000000937 40 1 -0.000000504 -0.000000622 -0.000000565 41 1 -0.000000310 0.000000103 -0.000000202 42 1 -0.000000082 0.000001104 0.000000423 43 1 0.000000253 0.000001430 0.000000744 44 1 0.000000621 0.000000490 0.000000459 45 1 0.000000460 0.000000122 0.000000394 46 1 -0.000000737 0.000000548 -0.000000256 47 1 -0.000000766 0.000001016 -0.000000073 48 1 -0.000000641 0.000000984 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000084 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 16 112 DE= 1.05D-11 DEPred=-5.96D-11 R=-1.75D-01 Trust test=-1.75D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00237 0.00264 0.00307 0.00425 0.00709 Eigenvalues --- 0.00861 0.01033 0.01439 0.01609 0.01651 Eigenvalues --- 0.01824 0.01918 0.02078 0.02125 0.02132 Eigenvalues --- 0.02177 0.02191 0.02218 0.02227 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02296 0.02298 0.02314 0.02373 0.02510 Eigenvalues --- 0.02536 0.02575 0.02936 0.03281 0.04404 Eigenvalues --- 0.04737 0.04968 0.05235 0.05488 0.05549 Eigenvalues --- 0.05624 0.06017 0.06703 0.07021 0.07370 Eigenvalues --- 0.07485 0.08472 0.08556 0.09556 0.12778 Eigenvalues --- 0.15504 0.15735 0.15863 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16018 Eigenvalues --- 0.16024 0.16094 0.16311 0.17439 0.17835 Eigenvalues --- 0.18862 0.19555 0.21370 0.22025 0.22245 Eigenvalues --- 0.22805 0.23150 0.23336 0.23483 0.23739 Eigenvalues --- 0.24192 0.24601 0.24874 0.24998 0.25004 Eigenvalues --- 0.25254 0.25721 0.25832 0.26280 0.27425 Eigenvalues --- 0.28551 0.29575 0.30154 0.30313 0.31706 Eigenvalues --- 0.32505 0.33176 0.34203 0.34583 0.34685 Eigenvalues --- 0.34762 0.34879 0.34978 0.35225 0.35517 Eigenvalues --- 0.35543 0.35573 0.35598 0.35638 0.35678 Eigenvalues --- 0.35831 0.35991 0.36046 0.36377 0.36491 Eigenvalues --- 0.38897 0.40680 0.41093 0.42686 0.42775 Eigenvalues --- 0.43377 0.43740 0.46109 0.46519 0.47009 Eigenvalues --- 0.47152 0.47299 0.47610 0.47943 0.48008 Eigenvalues --- 0.48608 0.48905 0.50388 0.51553 0.52392 Eigenvalues --- 0.52893 0.53301 0.54024 0.56583 0.60079 Eigenvalues --- 0.65585 0.67308 1.30720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.18669500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60382 0.39618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.804334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926446 6.673657 2 9 0 -1.989267 10.819215 2.821683 3 9 0 2.367751 9.376068 -0.054739 4 8 0 1.084466 8.418412 4.470015 5 7 0 1.125829 11.197519 5.089253 6 7 0 2.143246 10.918520 5.935582 7 7 0 2.702142 12.623055 4.566786 8 7 0 -0.492354 7.381519 6.489983 9 7 0 3.769324 4.254675 11.990074 10 6 0 3.060281 11.796620 5.583617 11 6 0 1.480240 12.213048 4.284101 12 6 0 -0.101833 10.427961 5.115918 13 6 0 -0.055083 9.191362 4.179725 14 6 0 -1.351197 8.339270 4.373893 15 6 0 -1.368961 7.117938 3.443989 16 6 0 -1.478359 7.879582 5.803360 17 6 0 -2.193852 7.228683 8.034171 18 6 0 -0.874539 7.012735 7.765494 19 6 0 2.985401 4.722482 11.278594 20 6 0 0.121015 6.429810 8.682263 21 6 0 -0.114462 6.371351 10.060179 22 6 0 0.818223 5.810034 10.914147 23 6 0 2.013892 5.301831 10.397233 24 6 0 2.264409 5.361850 9.023753 25 6 0 1.322472 5.922344 8.177968 26 6 0 0.069844 9.649359 2.730012 27 6 0 1.179018 9.294915 1.966266 28 6 0 1.283486 9.734329 0.658426 29 6 0 0.320695 10.524807 0.057913 30 6 0 -0.791110 10.885655 0.808381 31 6 0 -0.892902 10.445725 2.114702 32 1 0 4.018819 11.848009 6.080865 33 1 0 0.825209 12.618324 3.526543 34 1 0 0.912719 7.973423 5.322996 35 1 0 -2.207698 8.974787 4.140688 36 1 0 -2.744116 7.002896 8.934784 37 1 0 -1.027546 6.782130 10.475297 38 1 0 0.628889 5.770823 11.980397 39 1 0 3.191677 4.967651 8.624590 40 1 0 1.511230 5.963514 7.112519 41 1 0 1.954030 8.677474 2.398997 42 1 0 0.441068 10.847316 -0.969034 43 1 0 -1.579577 11.502607 0.394524 44 1 0 -0.929759 11.081057 4.841396 45 1 0 -0.240014 10.104697 6.146906 46 1 0 -0.486837 6.499190 3.616899 47 1 0 -2.259946 6.514106 3.627458 48 1 0 -1.377255 7.427885 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917677 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647822 4.234228 4.799721 0.000000 5 N 5.481991 3.871539 5.596491 2.847561 0.000000 6 N 5.977049 5.175316 6.189790 3.085359 1.352498 7 N 7.665626 5.320578 5.658024 4.506136 2.188581 8 N 2.551363 5.245468 7.415647 2.764377 4.375205 9 N 9.342028 12.661515 13.163229 9.005357 10.139649 10 C 7.254522 5.837940 6.174928 4.068937 2.084568 11 C 6.630342 4.014837 5.259435 3.819746 1.343568 12 C 4.117870 2.996499 5.825892 2.421318 1.449167 13 C 4.045188 2.869713 4.882103 1.407228 2.499292 14 C 2.847112 2.994431 5.875228 2.438843 3.849283 15 C 3.697792 3.804142 5.594932 2.960282 5.057060 16 C 1.734572 4.218159 7.165847 2.938744 4.277902 17 C 1.718390 6.332757 9.531524 4.986585 5.953527 18 C 2.540040 6.338231 8.789416 4.083358 5.355012 19 C 8.187416 11.551486 12.267102 7.976855 9.148336 20 C 3.984813 7.620143 9.490177 4.756660 6.053959 21 C 4.699689 8.700242 10.839800 6.072711 7.038488 22 C 6.072295 9.922795 11.637615 6.957108 7.940340 23 C 6.758200 10.190965 11.223561 6.760830 7.982633 24 C 6.291555 9.292054 9.926915 5.609935 7.129635 25 C 4.977350 7.977264 8.988786 4.476150 6.116068 26 C 5.273569 2.370001 3.620760 2.360572 3.012960 27 C 6.427565 3.618461 2.346089 2.654421 3.657291 28 C 7.590276 4.070328 1.346323 4.037258 4.668834 29 C 7.835903 3.614004 2.350049 4.948423 5.139569 30 C 6.923956 2.343795 3.605861 4.797149 4.700828 31 C 5.610593 1.356957 4.059864 3.683406 3.672659 32 H 8.042791 6.912148 6.817782 4.792431 3.126631 33 H 6.810504 3.413927 5.071217 4.312379 2.133336 34 H 4.118824 4.772486 5.744959 0.977286 3.239575 35 H 2.847528 2.278026 6.220722 3.355049 4.117368 36 H 2.453645 7.245971 10.610120 6.049453 6.881820 37 H 4.423399 8.706364 11.363899 6.572779 7.289866 38 H 6.768924 10.780679 12.683293 7.976410 8.785433 39 H 7.115219 9.734306 9.769531 5.797291 7.455038 40 H 4.919297 7.364956 7.984280 3.632007 5.624673 41 H 6.569805 4.507250 2.584573 2.261055 3.778098 42 H 8.867508 4.502982 2.590871 5.991392 6.106913 43 H 7.360178 2.554598 4.506152 5.763594 5.427042 44 H 4.183817 2.295727 6.144323 3.359272 2.073750 45 H 3.538246 3.824596 6.766960 2.722089 2.044118 46 H 4.193692 4.642443 5.468640 2.623015 5.181005 47 H 3.433617 4.388223 6.570006 3.939718 5.961097 48 H 4.592890 3.472089 4.882124 3.366830 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445686 6.432511 0.000000 9 N 9.149199 11.237164 7.628240 0.000000 10 C 1.317532 1.358382 5.738975 9.921007 0.000000 11 C 2.200629 1.319493 5.665749 11.311836 2.087747 12 C 2.439852 3.603090 3.364725 10.017452 3.477202 13 C 3.301327 4.419121 2.967159 9.999926 4.296950 14 C 4.615467 5.900642 2.476437 10.045390 5.733920 15 C 5.743524 6.938362 3.180566 10.374768 6.788687 16 C 4.729551 6.442533 1.300663 8.885581 5.999227 17 C 6.068723 8.068009 2.302818 7.749411 7.380866 18 C 5.264102 7.382416 1.381663 6.857072 6.567264 19 C 8.224834 10.370518 6.488147 1.157403 9.081949 20 C 5.637570 7.871191 2.467400 5.383584 6.858830 21 C 6.541123 8.786035 3.729549 4.825828 7.717003 22 C 7.255234 9.500284 4.874464 3.505105 8.323496 23 C 7.174277 9.384461 5.086547 2.591375 8.151571 24 C 6.358307 8.531194 4.254268 3.505662 7.339906 25 C 5.537485 7.735867 2.876121 4.827044 6.652650 26 C 4.023114 4.375569 4.426799 11.337439 4.657952 27 C 4.395600 4.489892 5.188312 11.514792 4.783609 28 C 5.476301 5.062865 6.534247 12.830130 5.627393 29 C 6.166336 5.513971 7.205057 13.913449 6.297321 30 C 5.907598 5.417285 6.681978 13.776709 6.202093 31 C 4.903147 4.865986 5.356574 12.553423 5.430096 32 H 2.098292 2.150992 6.361414 9.624953 1.081060 33 H 3.229555 2.145928 6.159715 12.257643 3.146792 34 H 3.250085 5.039143 1.920011 8.151025 4.392810 35 H 5.092196 6.131717 3.316640 10.936961 6.147877 36 H 6.943604 8.962551 3.345271 7.701456 8.240214 37 H 6.911777 9.107001 4.065516 5.629613 8.110732 38 H 8.082812 10.305973 5.830623 3.487281 9.118152 39 H 6.613835 8.678169 4.894424 3.488336 7.476604 40 H 5.131930 7.228313 2.532318 5.640006 6.225932 41 H 4.191124 4.563616 4.939682 10.716585 4.592894 42 H 7.111694 6.237869 8.277679 14.915719 7.120301 43 H 6.701037 6.082458 7.437745 14.683326 6.967167 44 H 3.266041 3.955233 4.073788 10.944609 4.121085 45 H 2.527231 4.182725 2.756280 9.189133 3.751246 46 H 5.641285 6.969475 3.005519 9.657267 6.671791 47 H 6.641867 7.926154 3.474311 10.554169 7.748312 48 H 6.090550 6.952413 4.187084 11.338847 6.994812 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535152 0.000000 16 C 5.462635 2.976850 2.526394 1.506937 2.481673 17 C 7.239190 4.809171 4.825266 3.916773 4.665027 18 C 6.686429 4.391024 4.275004 3.672854 4.350968 19 C 10.358428 8.947742 8.922408 8.919761 9.277916 20 C 7.391696 5.362247 5.284887 4.937156 5.489360 21 C 8.368487 6.395463 6.521941 6.142969 6.775332 22 C 9.240907 7.469351 7.586071 7.340186 7.892886 23 C 9.242298 7.658053 7.620138 7.538599 7.942892 24 C 8.367684 6.821712 6.596197 6.599912 6.886145 25 C 7.400003 5.630753 5.345098 5.240327 5.575286 26 C 3.313142 2.515600 1.525463 2.537328 2.998002 27 C 3.738796 3.583947 2.536361 3.621037 3.662661 28 C 4.396393 4.719054 3.806065 4.763658 4.651918 29 C 4.696314 5.076547 4.348405 5.118542 5.091877 30 C 4.359086 4.386281 3.844259 4.417086 4.634224 31 C 3.668994 3.103772 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221952 6.637926 7.639035 33 H 1.080374 2.860631 3.598004 4.874940 5.922453 34 H 4.401795 2.664011 1.930566 2.481926 3.077107 35 H 4.909968 2.738149 2.163835 1.091724 2.153313 36 H 8.162090 5.770309 5.884799 4.952560 5.661547 37 H 8.608993 6.547669 6.810602 6.305281 7.047597 38 H 10.072737 8.327302 8.545079 8.269012 8.869971 39 H 8.617693 7.278253 6.938156 7.076295 7.229231 40 H 6.859852 5.149725 4.633963 4.619283 4.804821 41 H 4.034647 3.830461 2.733424 3.865115 3.816599 42 H 5.526348 6.123499 5.431213 6.168417 6.054687 43 H 4.999601 5.062623 4.689743 5.088638 5.344990 44 H 2.720308 1.089660 2.184906 2.813106 4.225158 45 H 3.297645 1.089280 2.176737 2.737706 4.183422 46 H 6.079697 4.222620 2.784056 2.169344 1.091279 47 H 6.848219 4.710756 3.511996 2.171224 1.091846 48 H 5.883997 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027142 2.500934 3.716512 1.399113 22 C 5.973061 4.402207 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433971 2.792210 24 C 5.542402 4.933603 3.763195 2.452127 2.418944 25 C 4.161033 3.753896 2.487156 3.717376 1.398332 26 C 3.869691 6.254446 5.761920 10.288482 6.767379 27 C 4.877305 7.243275 6.561744 10.530414 7.377860 28 C 6.126844 8.530636 7.910408 11.866048 8.755179 29 C 6.576015 8.989331 8.553949 12.910125 9.549256 30 C 5.870145 8.219074 7.962907 12.722897 9.093105 31 C 4.531451 6.861628 6.611899 11.479271 7.764565 32 H 6.785601 7.984414 7.082571 8.880173 7.163591 33 H 5.739860 7.647331 7.230524 11.274088 8.085484 34 H 2.440658 4.189976 3.175376 7.094631 3.780769 35 H 2.120351 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820231 2.742038 2.723898 4.581614 2.158308 38 H 6.858800 5.066155 4.644142 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784554 4.022155 2.686845 4.590156 2.148075 41 H 4.899756 7.145565 6.290584 9.775118 6.920359 42 H 7.639173 10.054601 9.629476 13.928087 10.619055 43 H 6.510919 8.775418 8.659516 13.611470 9.864680 44 H 3.387592 5.160671 5.010453 9.858878 6.122948 45 H 2.569564 3.956097 3.547207 8.105909 4.479193 46 H 2.769334 4.791487 4.198199 8.597366 5.102177 47 H 2.685136 4.464762 4.392189 9.447935 5.588125 48 H 3.436934 5.698762 5.407206 10.257757 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031852 9.070863 9.025885 7.925278 6.718626 27 C 8.702398 9.609325 9.366052 8.152006 7.069657 28 C 10.082501 10.990740 10.724966 9.489968 8.430674 29 C 10.839090 11.846283 11.706747 10.527129 9.387306 30 C 10.316615 11.422714 11.445226 10.360549 9.133044 31 C 8.963096 10.091967 10.173957 9.140535 7.882388 32 H 7.931755 8.370279 8.093405 7.335449 6.839710 33 H 9.088237 10.046370 10.106949 9.216672 8.168180 34 H 5.105158 5.995844 5.839338 4.726837 3.539165 35 H 6.797049 8.065457 8.393853 7.543035 6.170829 36 H 2.929239 4.246299 5.260325 5.271269 4.275219 37 H 1.083874 2.131766 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263811 9.056492 8.681608 7.414654 6.433204 42 H 11.915805 12.912259 12.744339 11.544293 10.425922 43 H 11.040889 12.199070 12.305154 11.267153 10.007159 44 H 7.076844 8.229060 8.540015 7.772011 6.543514 45 H 5.409929 6.503120 6.798006 6.086295 4.904961 46 H 6.455297 7.444994 7.325315 6.172274 4.940617 47 H 6.782579 7.941453 8.097231 7.135649 5.821602 48 H 7.837340 8.942415 8.944937 7.838004 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626427 5.613616 6.430593 7.190475 7.201433 33 H 3.165406 3.688454 4.093108 4.082737 3.605972 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037380 4.989131 5.046226 4.094193 36 H 7.308990 8.318928 9.601063 10.029744 9.215665 37 H 8.331549 9.142571 10.508439 11.151111 10.504479 38 H 10.046153 10.630366 12.013530 12.839041 12.368987 39 H 8.149251 8.192026 9.477457 10.607190 10.581989 40 H 5.905033 6.139422 7.478384 8.484705 8.322884 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987934 4.920302 4.975416 4.040126 45 H 3.460999 4.488558 5.708033 6.129170 5.423417 46 H 3.319642 3.649073 4.727867 5.433606 5.217416 47 H 4.007885 4.724291 5.633906 5.957103 5.405101 48 H 2.671974 3.194761 3.927395 4.236595 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466981 0.000000 33 H 3.108920 4.161381 0.000000 34 H 4.434602 5.023409 4.980965 0.000000 35 H 2.827892 7.126655 4.780279 3.483904 0.000000 36 H 7.860889 8.795298 8.574508 5.230620 5.211473 37 H 9.129052 8.392852 9.261698 5.632940 6.806450 38 H 11.022817 9.122954 10.880922 7.018048 8.931553 39 H 9.437781 7.382007 9.493316 5.012867 8.081817 40 H 7.130794 6.479166 7.590543 2.756871 5.632936 41 H 3.363414 5.279375 4.251576 3.182732 4.521268 42 H 3.383811 7.968861 4.847086 6.933351 6.052404 43 H 2.132495 7.987228 4.103335 6.554122 4.562692 44 H 2.799976 5.158771 2.678048 3.644730 2.561347 45 H 4.098931 4.602299 3.784089 2.559287 3.028760 46 H 4.242242 7.414979 6.258868 2.653843 3.060114 47 H 4.428867 8.596081 6.840310 3.882043 2.514176 48 H 3.069538 7.887999 5.750278 3.754827 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317009 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744358 4.292294 4.950949 2.470224 0.000000 41 H 8.221514 8.815256 10.099893 7.352045 5.457008 42 H 11.091013 12.233367 13.910205 11.583347 9.503065 43 H 9.723147 11.144937 13.113471 11.541426 9.239377 44 H 6.056328 7.087395 9.032901 8.286889 6.107837 45 H 4.864561 5.513132 7.318953 6.656174 4.598767 46 H 5.799045 6.885495 8.468970 6.399535 4.061844 47 H 5.351732 6.963012 8.869579 7.555333 5.164356 48 H 6.691927 8.110872 9.929643 8.105651 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478701 5.974521 4.513828 0.000000 45 H 4.571391 7.186930 6.069472 1.770137 0.000000 46 H 3.490850 6.387330 6.050782 4.763305 4.411523 47 H 4.893554 6.870220 5.983302 4.909184 4.829088 48 H 3.557939 5.131663 4.545015 4.417848 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524655825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2403 568. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000121 0.000000729 0.000000292 2 9 0.000000349 0.000001125 0.000000674 3 9 -0.000000330 0.000000392 -0.000000087 4 8 -0.000000108 -0.000000080 -0.000000131 5 7 0.000000727 -0.000000176 0.000000450 6 7 0.000000722 -0.000000607 0.000000216 7 7 0.000001142 -0.000000468 0.000000473 8 7 -0.000000266 0.000000098 -0.000000111 9 7 -0.000000424 -0.000002137 -0.000001077 10 6 0.000000910 -0.000000778 0.000000245 11 6 0.000000746 -0.000000153 0.000000514 12 6 0.000000516 0.000000241 0.000000375 13 6 0.000000036 0.000000282 0.000000204 14 6 -0.000000152 0.000000702 0.000000103 15 6 -0.000000655 0.000000803 -0.000000076 16 6 0.000000026 0.000000350 0.000000107 17 6 0.000000003 0.000000223 0.000000001 18 6 -0.000000221 -0.000000076 -0.000000037 19 6 -0.000000537 -0.000001693 -0.000001063 20 6 -0.000000245 -0.000000485 -0.000000430 21 6 -0.000000094 -0.000000702 -0.000000308 22 6 -0.000000151 -0.000001100 -0.000000529 23 6 -0.000000309 -0.000001363 -0.000000713 24 6 -0.000000504 -0.000001160 -0.000000750 25 6 -0.000000416 -0.000000743 -0.000000547 26 6 0.000000006 0.000000589 0.000000214 27 6 -0.000000147 0.000000370 0.000000060 28 6 -0.000000227 0.000000607 0.000000100 29 6 -0.000000033 0.000000959 0.000000355 30 6 0.000000150 0.000001127 0.000000562 31 6 0.000000184 0.000000931 0.000000400 32 1 0.000000989 -0.000001135 0.000000191 33 1 0.000000936 0.000000214 0.000000665 34 1 -0.000000171 -0.000000127 -0.000000154 35 1 -0.000000016 0.000000963 0.000000370 36 1 -0.000000059 0.000000254 0.000000067 37 1 0.000000064 -0.000000503 -0.000000150 38 1 -0.000000063 -0.000001216 -0.000000525 39 1 -0.000000653 -0.000001354 -0.000000946 40 1 -0.000000523 -0.000000634 -0.000000570 41 1 -0.000000291 0.000000088 -0.000000150 42 1 -0.000000053 0.000001101 0.000000398 43 1 0.000000278 0.000001417 0.000000741 44 1 0.000000645 0.000000444 0.000000577 45 1 0.000000481 0.000000056 0.000000333 46 1 -0.000000752 0.000000561 -0.000000257 47 1 -0.000000748 0.000001053 -0.000000070 48 1 -0.000000641 0.000001012 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 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 0.000000103 RMS 0.000000021 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 16 113 DE= -3.82D-11 DEPred=-2.80D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00240 0.00292 0.00320 0.00426 0.00697 Eigenvalues --- 0.00862 0.01032 0.01442 0.01612 0.01649 Eigenvalues --- 0.01824 0.01918 0.02080 0.02125 0.02132 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02371 0.02510 Eigenvalues --- 0.02538 0.02573 0.02936 0.03275 0.04409 Eigenvalues --- 0.04725 0.04953 0.05230 0.05488 0.05547 Eigenvalues --- 0.05624 0.06018 0.06700 0.07003 0.07288 Eigenvalues --- 0.07533 0.08455 0.08549 0.09550 0.12790 Eigenvalues --- 0.15452 0.15721 0.15857 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16017 Eigenvalues --- 0.16024 0.16092 0.16292 0.17419 0.17761 Eigenvalues --- 0.18855 0.19546 0.21365 0.22024 0.22242 Eigenvalues --- 0.22849 0.23170 0.23322 0.23470 0.23732 Eigenvalues --- 0.24193 0.24604 0.24870 0.24998 0.25003 Eigenvalues --- 0.25255 0.25715 0.25821 0.26276 0.27406 Eigenvalues --- 0.28547 0.29577 0.30109 0.30297 0.31672 Eigenvalues --- 0.32471 0.33171 0.34194 0.34581 0.34680 Eigenvalues --- 0.34755 0.34874 0.34975 0.35220 0.35517 Eigenvalues --- 0.35543 0.35573 0.35599 0.35635 0.35676 Eigenvalues --- 0.35825 0.35990 0.36046 0.36372 0.36485 Eigenvalues --- 0.38878 0.40690 0.41039 0.42687 0.42764 Eigenvalues --- 0.43369 0.43744 0.46110 0.46523 0.47008 Eigenvalues --- 0.47148 0.47299 0.47608 0.47927 0.48021 Eigenvalues --- 0.48601 0.48864 0.50361 0.51403 0.52389 Eigenvalues --- 0.52894 0.53311 0.54021 0.56575 0.60088 Eigenvalues --- 0.65501 0.67294 1.30657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.45603388D-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= 2.39588399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 -0.00000 0.00000 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-1.07947 D48 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D49 -3.13615 -0.00000 0.00000 -0.00000 -0.00000 -3.13615 D50 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 D51 -1.05848 0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10668 -0.00000 0.00000 -0.00000 -0.00000 -2.10668 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00365 0.00000 0.00000 -0.00000 -0.00000 1.00365 D55 3.09770 0.00000 0.00000 -0.00000 -0.00000 3.09770 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14036 -0.00000 0.00000 -0.00000 -0.00000 -1.14036 D58 0.95370 -0.00000 0.00000 -0.00000 -0.00000 0.95370 D59 3.04423 -0.00000 0.00000 -0.00000 -0.00000 3.04423 D60 3.08027 0.00000 0.00000 -0.00000 -0.00000 3.08027 D61 -1.10886 -0.00000 0.00000 -0.00000 -0.00000 -1.10886 D62 0.98167 0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38671 -0.00000 0.00000 0.00000 0.00000 2.38671 D64 -0.78623 0.00000 0.00000 0.00000 0.00000 -0.78623 D65 -1.74359 0.00000 0.00000 0.00000 0.00000 -1.74359 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0.00000 -0.00000 -0.00000 3.14077 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 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D90 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D91 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D92 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 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 -3.12674 0.00000 0.00000 -0.00000 -0.00000 -3.12674 D102 0.01493 0.00000 0.00000 -0.00000 -0.00000 0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D106 3.12679 -0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.038304D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926442 6.673655 2 9 0 -1.989265 10.819217 2.821685 3 9 0 2.367750 9.376068 -0.054740 4 8 0 1.084466 8.418409 4.470013 5 7 0 1.125831 11.197517 5.089252 6 7 0 2.143253 10.918515 5.935575 7 7 0 2.702140 12.623057 4.566785 8 7 0 -0.492353 7.381518 6.489984 9 7 0 3.769324 4.254679 11.990078 10 6 0 3.060285 11.796618 5.583610 11 6 0 1.480237 12.213050 4.284103 12 6 0 -0.101830 10.427959 5.115919 13 6 0 -0.055082 9.191360 4.179725 14 6 0 -1.351197 8.339270 4.373893 15 6 0 -1.368963 7.117938 3.443988 16 6 0 -1.478359 7.879581 5.803360 17 6 0 -2.193853 7.228679 8.034169 18 6 0 -0.874540 7.012733 7.765494 19 6 0 2.985401 4.722486 11.278597 20 6 0 0.121015 6.429809 8.682264 21 6 0 -0.114465 6.371349 10.060179 22 6 0 0.818221 5.810033 10.914147 23 6 0 2.013891 5.301834 10.397235 24 6 0 2.264411 5.361854 9.023756 25 6 0 1.322474 5.922347 8.177970 26 6 0 0.069844 9.649359 2.730012 27 6 0 1.179018 9.294914 1.966266 28 6 0 1.283486 9.734330 0.658426 29 6 0 0.320695 10.524809 0.057914 30 6 0 -0.791110 10.885658 0.808383 31 6 0 -0.892901 10.445726 2.114704 32 1 0 4.018825 11.848005 6.080853 33 1 0 0.825202 12.618329 3.526550 34 1 0 0.912720 7.973421 5.322995 35 1 0 -2.207698 8.974788 4.140690 36 1 0 -2.744118 7.002891 8.934782 37 1 0 -1.027550 6.782125 10.475296 38 1 0 0.628885 5.770820 11.980397 39 1 0 3.191680 4.967658 8.624594 40 1 0 1.511233 5.963519 7.112521 41 1 0 1.954029 8.677472 2.398995 42 1 0 0.441068 10.847319 -0.969032 43 1 0 -1.579576 11.502611 0.394527 44 1 0 -0.929757 11.081055 4.841399 45 1 0 -0.240010 10.104694 6.146907 46 1 0 -0.486839 6.499190 3.616897 47 1 0 -2.259949 6.514108 3.627457 48 1 0 -1.377258 7.427887 2.397737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647823 4.234228 4.799721 0.000000 5 N 5.481994 3.871537 5.596490 2.847563 0.000000 6 N 5.977056 5.175314 6.189783 3.085358 1.352498 7 N 7.665629 5.320573 5.658024 4.506141 2.188581 8 N 2.551363 5.245468 7.415648 2.764378 4.375205 9 N 9.342028 12.661513 13.163231 9.005358 10.139647 10 C 7.254528 5.837936 6.174922 4.068938 2.084567 11 C 6.630344 4.014833 5.259439 3.819751 1.343568 12 C 4.117872 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875228 2.438843 3.849283 15 C 3.697790 3.804142 5.594933 2.960282 5.057060 16 C 1.734572 4.218159 7.165847 2.938745 4.277903 17 C 1.718390 6.332757 9.531525 4.986586 5.953530 18 C 2.540040 6.338231 8.789417 4.083359 5.355013 19 C 8.187416 11.551485 12.267105 7.976855 9.148334 20 C 3.984813 7.620142 9.490179 4.756661 6.053960 21 C 4.699689 8.700241 10.839802 6.072713 7.038490 22 C 6.072295 9.922794 11.637618 6.957110 7.940341 23 C 6.758200 10.190963 11.223564 6.760831 7.982632 24 C 6.291555 9.292053 9.926917 5.609935 7.129632 25 C 4.977350 7.977263 8.988787 4.476149 6.116066 26 C 5.273570 2.370001 3.620760 2.360572 3.012959 27 C 6.427565 3.618461 2.346089 2.654421 3.657291 28 C 7.590276 4.070328 1.346323 4.037258 4.668832 29 C 7.835904 3.614004 2.350049 4.948423 5.139567 30 C 6.923956 2.343795 3.605861 4.797149 4.700826 31 C 5.610594 1.356957 4.059864 3.683406 3.672657 32 H 8.042797 6.912144 6.817773 4.792432 3.126631 33 H 6.810503 3.413922 5.071227 4.312386 2.133336 34 H 4.118826 4.772486 5.744960 0.977286 3.239576 35 H 2.847528 2.278026 6.220722 3.355049 4.117367 36 H 2.453644 7.245971 10.610121 6.049455 6.881823 37 H 4.423398 8.706364 11.363902 6.572782 7.289870 38 H 6.768924 10.780679 12.683296 7.976412 8.785435 39 H 7.115220 9.734304 9.769533 5.797290 7.455033 40 H 4.919298 7.364955 7.984281 3.632005 5.624668 41 H 6.569806 4.507250 2.584573 2.261055 3.778098 42 H 8.867508 4.502982 2.590871 5.991393 6.106910 43 H 7.360178 2.554598 4.506152 5.763594 5.427040 44 H 4.183817 2.295727 6.144323 3.359272 2.073750 45 H 3.538249 3.824597 6.766959 2.722089 2.044118 46 H 4.193691 4.642443 5.468640 2.623015 5.181005 47 H 3.433614 4.388223 6.570007 3.939718 5.961097 48 H 4.592888 3.472089 4.882125 3.366830 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445687 6.432512 0.000000 9 N 9.149198 11.237166 7.628240 0.000000 10 C 1.317532 1.358382 5.738977 9.921008 0.000000 11 C 2.200630 1.319493 5.665750 11.311836 2.087747 12 C 2.439852 3.603090 3.364723 10.017448 3.477202 13 C 3.301325 4.419122 2.967158 9.999925 4.296949 14 C 4.615466 5.900642 2.476437 10.045391 5.733920 15 C 5.743523 6.938364 3.180568 10.374772 6.788687 16 C 4.729553 6.442535 1.300663 8.885581 5.999229 17 C 6.068729 8.068012 2.302818 7.749410 7.380872 18 C 5.264106 7.382419 1.381664 6.857072 6.567268 19 C 8.224833 10.370520 6.488147 1.157403 9.081951 20 C 5.637573 7.871194 2.467400 5.383584 6.858834 21 C 6.541129 8.786040 3.729549 4.825828 7.717010 22 C 7.255239 9.500288 4.874464 3.505105 8.323502 23 C 7.174278 9.384463 5.086547 2.591374 8.151573 24 C 6.358304 8.531194 4.254268 3.505661 7.339905 25 C 5.537482 7.735868 2.876121 4.827044 6.652650 26 C 4.023110 4.375568 4.426799 11.337439 4.657948 27 C 4.395594 4.489893 5.188313 11.514793 4.783604 28 C 5.476294 5.062864 6.534248 12.830132 5.627387 29 C 6.166330 5.513968 7.205057 13.913450 6.297314 30 C 5.907593 5.417281 6.681979 13.776709 6.202087 31 C 4.903143 4.865983 5.356574 12.553422 5.430092 32 H 2.098292 2.150992 6.361417 9.624956 1.081060 33 H 3.229555 2.145928 6.159715 12.257642 3.146792 34 H 3.250084 5.039146 1.920011 8.151025 4.392812 35 H 5.092196 6.131715 3.316639 10.936960 6.147876 36 H 6.943612 8.962555 3.345271 7.701456 8.240222 37 H 6.911786 9.107008 4.065516 5.629613 8.110742 38 H 8.082818 10.305978 5.830623 3.487281 9.118159 39 H 6.613828 8.678168 4.894423 3.488336 7.476600 40 H 5.131924 7.228311 2.532318 5.640006 6.225928 41 H 4.191119 4.563619 4.939683 10.716588 4.592890 42 H 7.111688 6.237865 8.277679 14.915720 7.120294 43 H 6.701032 6.082453 7.437745 14.683325 6.967161 44 H 3.266042 3.955232 4.073785 10.944605 4.121085 45 H 2.527233 4.182725 2.756277 9.189128 3.751247 46 H 5.641284 6.969478 3.005522 9.657272 6.671791 47 H 6.641867 7.926154 3.474313 10.554173 7.748312 48 H 6.090548 6.952413 4.187086 11.338851 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390975 1.551715 0.000000 14 C 4.799088 2.544433 1.563224 0.000000 15 C 5.897788 3.918828 2.562552 1.535152 0.000000 16 C 5.462635 2.976850 2.526394 1.506938 2.481674 17 C 7.239191 4.809172 4.825266 3.916773 4.665027 18 C 6.686430 4.391024 4.275004 3.672854 4.350969 19 C 10.358428 8.947738 8.922408 8.919762 9.277919 20 C 7.391697 5.362245 5.284887 4.937156 5.489362 21 C 8.368489 6.395463 6.521942 6.142969 6.775334 22 C 9.240909 7.469350 7.586071 7.340187 7.892888 23 C 9.242299 7.658050 7.620137 7.538600 7.942896 24 C 8.367684 6.821708 6.596196 6.599913 6.886149 25 C 7.400002 5.630749 5.345097 5.240327 5.575290 26 C 3.313143 2.515600 1.525463 2.537328 2.998002 27 C 3.738799 3.583947 2.536362 3.621037 3.662662 28 C 4.396396 4.719054 3.806065 4.763658 4.651919 29 C 4.696314 5.076546 4.348405 5.118542 5.091877 30 C 4.359084 4.386281 3.844259 4.417086 4.634225 31 C 3.668993 3.103772 2.557281 3.122680 3.614942 32 H 3.131453 4.464015 5.221951 6.637926 7.639035 33 H 1.080374 2.860631 3.598007 4.874941 5.922455 34 H 4.401798 2.664010 1.930565 2.481926 3.077108 35 H 4.909966 2.738148 2.163835 1.091724 2.153313 36 H 8.162092 5.770310 5.884800 4.952559 5.661546 37 H 8.608996 6.547670 6.810603 6.305281 7.047597 38 H 10.072739 8.327301 8.545080 8.269013 8.869973 39 H 8.617691 7.278248 6.938154 7.076295 7.229236 40 H 6.859851 5.149720 4.633961 4.619284 4.804826 41 H 4.034652 3.830461 2.733424 3.865115 3.816600 42 H 5.526348 6.123499 5.431213 6.168417 6.054688 43 H 4.999598 5.062623 4.689743 5.088638 5.344990 44 H 2.720305 1.089660 2.184906 2.813104 4.225157 45 H 3.297644 1.089280 2.176737 2.737707 4.183422 46 H 6.079700 4.222620 2.784056 2.169344 1.091279 47 H 6.848220 4.710756 3.511996 2.171224 1.091846 48 H 5.883998 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027141 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933603 3.763195 2.452127 2.418944 25 C 4.161033 3.753896 2.487157 3.717376 1.398332 26 C 3.869692 6.254446 5.761921 10.288482 6.767379 27 C 4.877305 7.243276 6.561745 10.530415 7.377861 28 C 6.126845 8.530637 7.910409 11.866050 8.755180 29 C 6.576015 8.989331 8.553949 12.910126 9.549257 30 C 5.870145 8.219074 7.962907 12.722897 9.093105 31 C 4.531451 6.861628 6.611899 11.479271 7.764564 32 H 6.785604 7.984422 7.082576 8.880177 7.163596 33 H 5.739860 7.647330 7.230524 11.274087 8.085484 34 H 2.440659 4.189977 3.175377 7.094631 3.780770 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742038 2.723898 4.581613 2.158308 38 H 6.858800 5.066155 4.644141 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784555 4.022155 2.686845 4.590156 2.148075 41 H 4.899757 7.145566 6.290585 9.775120 6.920361 42 H 7.639173 10.054601 9.629477 13.928089 10.619056 43 H 6.510919 8.775418 8.659516 13.611469 9.864680 44 H 3.387590 5.160671 5.010451 9.858874 6.122945 45 H 2.569564 3.956099 3.547206 8.105904 4.479191 46 H 2.769334 4.791487 4.198201 8.597371 5.102180 47 H 2.685135 4.464761 4.392190 9.447939 5.588127 48 H 3.436934 5.698761 5.407207 10.257761 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031853 9.070863 9.025885 7.925278 6.718626 27 C 8.702400 9.609327 9.366053 8.152006 7.069657 28 C 10.082503 10.990742 10.724967 9.489969 8.430674 29 C 10.839091 11.846284 11.706748 10.527130 9.387306 30 C 10.316616 11.422714 11.445226 10.360549 9.133044 31 C 8.963096 10.091967 10.173957 9.140535 7.882388 32 H 7.931764 8.370288 8.093409 7.335448 6.839710 33 H 9.088237 10.046370 10.106948 9.216671 8.168180 34 H 5.105160 5.995846 5.839338 4.726836 3.539164 35 H 6.797049 8.065456 8.393853 7.543035 6.170829 36 H 2.929238 4.246299 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263813 9.056494 8.681610 7.414655 6.433205 42 H 11.915806 12.912260 12.744341 11.544294 10.425923 43 H 11.040889 12.199069 12.305154 11.267152 10.007158 44 H 7.076842 8.229057 8.540011 7.772006 6.543509 45 H 5.409928 6.503118 6.798002 6.086289 4.904956 46 H 6.455299 7.444997 7.325319 6.172280 4.940622 47 H 6.782580 7.941455 8.097235 7.135654 5.821606 48 H 7.837342 8.942417 8.944941 7.838008 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626423 5.613609 6.430585 7.190467 7.201425 33 H 3.165411 3.688463 4.093117 4.082743 3.605974 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308990 8.318929 9.601063 10.029744 9.215665 37 H 8.331550 9.142573 10.508441 11.151112 10.504480 38 H 10.046154 10.630368 12.013532 12.839042 12.368988 39 H 8.149250 8.192026 9.477458 10.607190 10.581989 40 H 5.905032 6.139422 7.478384 8.484706 8.322883 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987934 4.920302 4.975417 4.040127 45 H 3.460999 4.488558 5.708033 6.129170 5.423418 46 H 3.319642 3.649073 4.727868 5.433607 5.217416 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927396 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466976 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023409 4.980969 0.000000 35 H 2.827892 7.126654 4.780277 3.483904 0.000000 36 H 7.860889 8.795307 8.574506 5.230621 5.211472 37 H 9.129053 8.392865 9.261698 5.632943 6.806450 38 H 11.022817 9.122965 10.880922 7.018050 8.931552 39 H 9.437780 7.382003 9.493316 5.012866 8.081817 40 H 7.130794 6.479162 7.590542 2.756869 5.632936 41 H 3.363414 5.279369 4.251586 3.182732 4.521268 42 H 3.383811 7.968852 4.847091 6.933351 6.052404 43 H 2.132495 7.987221 4.103334 6.554122 4.562692 44 H 2.799977 5.158772 2.678044 3.644729 2.561345 45 H 4.098931 4.602301 3.784087 2.559286 3.028761 46 H 4.242242 7.414979 6.258872 2.653845 3.060114 47 H 4.428867 8.596081 6.840311 3.882045 2.514176 48 H 3.069538 7.887997 5.750282 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282681 4.951695 4.298186 0.000000 40 H 4.744359 4.292295 4.950948 2.470224 0.000000 41 H 8.221515 8.815259 10.099896 7.352046 5.457008 42 H 11.091013 12.233368 13.910207 11.583348 9.503066 43 H 9.723147 11.144937 13.113471 11.541425 9.239377 44 H 6.056328 7.087395 9.032899 8.286883 6.107832 45 H 4.864564 5.513133 7.318951 6.656167 4.598760 46 H 5.799045 6.885496 8.468973 6.399541 4.061850 47 H 5.351731 6.963012 8.869580 7.555338 5.164361 48 H 6.691926 8.110873 9.929645 8.105656 5.719872 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478702 5.974522 4.513828 0.000000 45 H 4.571391 7.186930 6.069472 1.770137 0.000000 46 H 3.490851 6.387330 6.050782 4.763304 4.411523 47 H 4.893555 6.870221 5.983302 4.909182 4.829088 48 H 3.557941 5.131663 4.545015 4.417847 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524160963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000003 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2852 2398. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000717 0.000000276 2 9 0.000000365 0.000001109 0.000000654 3 9 -0.000000328 0.000000396 -0.000000091 4 8 -0.000000115 -0.000000036 -0.000000111 5 7 0.000000701 -0.000000072 0.000000374 6 7 0.000000744 -0.000000613 0.000000253 7 7 0.000001020 -0.000000518 0.000000453 8 7 -0.000000238 0.000000092 -0.000000159 9 7 -0.000000529 -0.000002072 -0.000001174 10 6 0.000000919 -0.000000743 0.000000292 11 6 0.000000893 -0.000000162 0.000000494 12 6 0.000000509 0.000000174 0.000000361 13 6 -0.000000016 0.000000295 0.000000153 14 6 -0.000000167 0.000000709 0.000000138 15 6 -0.000000638 0.000000830 -0.000000060 16 6 -0.000000044 0.000000392 0.000000079 17 6 -0.000000090 0.000000242 0.000000054 18 6 -0.000000163 -0.000000079 -0.000000093 19 6 -0.000000262 -0.000001859 -0.000000813 20 6 -0.000000236 -0.000000509 -0.000000341 21 6 -0.000000111 -0.000000664 -0.000000352 22 6 -0.000000259 -0.000001054 -0.000000498 23 6 -0.000000394 -0.000001317 -0.000000782 24 6 -0.000000472 -0.000001159 -0.000000868 25 6 -0.000000458 -0.000000741 -0.000000577 26 6 0.000000029 0.000000562 0.000000221 27 6 -0.000000157 0.000000383 0.000000036 28 6 -0.000000244 0.000000597 0.000000149 29 6 -0.000000007 0.000000944 0.000000339 30 6 0.000000149 0.000001130 0.000000535 31 6 0.000000156 0.000000924 0.000000490 32 1 0.000000995 -0.000001136 0.000000192 33 1 0.000000944 0.000000205 0.000000688 34 1 -0.000000169 -0.000000143 -0.000000144 35 1 -0.000000005 0.000000935 0.000000364 36 1 -0.000000046 0.000000246 0.000000070 37 1 0.000000072 -0.000000515 -0.000000157 38 1 -0.000000055 -0.000001237 -0.000000498 39 1 -0.000000627 -0.000001357 -0.000000936 40 1 -0.000000521 -0.000000619 -0.000000573 41 1 -0.000000294 0.000000091 -0.000000152 42 1 -0.000000056 0.000001102 0.000000398 43 1 0.000000271 0.000001426 0.000000733 44 1 0.000000638 0.000000462 0.000000581 45 1 0.000000499 0.000000037 0.000000349 46 1 -0.000000750 0.000000547 -0.000000263 47 1 -0.000000752 0.000001046 -0.000000072 48 1 -0.000000638 0.000001011 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 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 0.000000160 RMS 0.000000019 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 16 114 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00236 0.00294 0.00325 0.00426 0.00701 Eigenvalues --- 0.00864 0.01032 0.01437 0.01610 0.01648 Eigenvalues --- 0.01824 0.01918 0.02080 0.02124 0.02132 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02266 0.02272 Eigenvalues --- 0.02296 0.02298 0.02315 0.02371 0.02511 Eigenvalues --- 0.02538 0.02576 0.02936 0.03275 0.04407 Eigenvalues --- 0.04727 0.04957 0.05227 0.05488 0.05547 Eigenvalues --- 0.05624 0.06018 0.06700 0.06998 0.07272 Eigenvalues --- 0.07530 0.08453 0.08549 0.09549 0.12799 Eigenvalues --- 0.15437 0.15726 0.15856 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16017 Eigenvalues --- 0.16023 0.16092 0.16291 0.17422 0.17747 Eigenvalues --- 0.18858 0.19546 0.21353 0.22025 0.22244 Eigenvalues --- 0.22868 0.23189 0.23319 0.23471 0.23731 Eigenvalues --- 0.24193 0.24606 0.24871 0.24998 0.25003 Eigenvalues --- 0.25258 0.25710 0.25820 0.26277 0.27398 Eigenvalues --- 0.28555 0.29577 0.30108 0.30313 0.31666 Eigenvalues --- 0.32460 0.33169 0.34194 0.34581 0.34680 Eigenvalues --- 0.34757 0.34873 0.34977 0.35220 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35825 0.35985 0.36046 0.36372 0.36484 Eigenvalues --- 0.38913 0.40687 0.41093 0.42673 0.42773 Eigenvalues --- 0.43375 0.43749 0.46108 0.46501 0.47011 Eigenvalues --- 0.47147 0.47299 0.47606 0.47941 0.47998 Eigenvalues --- 0.48600 0.48881 0.50345 0.51425 0.52392 Eigenvalues --- 0.52891 0.53300 0.54021 0.56586 0.60093 Eigenvalues --- 0.65527 0.67296 1.30701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.45700870D-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= 2.35939563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 0.00000 0.00000 0.00000 0.00000 1.56250 A2 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 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 -3.11454 D5 1.27100 0.00000 0.00000 0.00000 0.00000 1.27100 D6 -0.83644 0.00000 0.00000 0.00000 0.00000 -0.83644 D7 -2.93526 -0.00000 0.00000 0.00000 0.00000 -2.93526 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 0.00000 0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D11 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13402 D12 -3.11612 -0.00000 0.00000 0.00000 0.00000 -3.11612 D13 0.03453 0.00000 0.00000 0.00000 0.00000 0.03454 D14 -1.55930 -0.00000 0.00000 -0.00000 -0.00000 -1.55931 D15 2.58153 -0.00000 0.00000 -0.00000 -0.00000 2.58153 D16 0.54190 -0.00000 0.00000 -0.00000 -0.00000 0.54190 D17 1.55260 -0.00000 0.00000 -0.00001 -0.00001 1.55259 D18 -0.58976 -0.00000 0.00000 -0.00001 -0.00001 -0.58976 D19 -2.62938 -0.00000 0.00000 -0.00001 -0.00001 -2.62939 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 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 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 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 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-0.00000 0.01493 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01162 0.00000 0.00000 -0.00000 -0.00000 -0.01162 D106 3.12679 0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 YES Predicted change in Energy=-6.402681D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926441 6.673656 2 9 0 -1.989267 10.819216 2.821683 3 9 0 2.367750 9.376066 -0.054740 4 8 0 1.084466 8.418411 4.470014 5 7 0 1.125831 11.197518 5.089253 6 7 0 2.143247 10.918519 5.935582 7 7 0 2.702145 12.623052 4.566786 8 7 0 -0.492353 7.381521 6.489985 9 7 0 3.769325 4.254677 11.990075 10 6 0 3.060283 11.796618 5.583618 11 6 0 1.480242 12.213046 4.284100 12 6 0 -0.101832 10.427962 5.115917 13 6 0 -0.055083 9.191362 4.179725 14 6 0 -1.351197 8.339272 4.373894 15 6 0 -1.368964 7.117940 3.443989 16 6 0 -1.478358 7.879583 5.803361 17 6 0 -2.193853 7.228679 8.034170 18 6 0 -0.874539 7.012734 7.765494 19 6 0 2.985402 4.722484 11.278596 20 6 0 0.121016 6.429810 8.682264 21 6 0 -0.114465 6.371347 10.060178 22 6 0 0.818221 5.810030 10.914147 23 6 0 2.013892 5.301833 10.397234 24 6 0 2.264412 5.361856 9.023755 25 6 0 1.322475 5.922350 8.177969 26 6 0 0.069844 9.649359 2.730011 27 6 0 1.179017 9.294914 1.966266 28 6 0 1.283485 9.734328 0.658425 29 6 0 0.320694 10.524806 0.057912 30 6 0 -0.791111 10.885655 0.808381 31 6 0 -0.892902 10.445725 2.114702 32 1 0 4.018821 11.848006 6.080865 33 1 0 0.825212 12.618323 3.526542 34 1 0 0.912720 7.973424 5.322996 35 1 0 -2.207698 8.974789 4.140691 36 1 0 -2.744117 7.002889 8.934782 37 1 0 -1.027550 6.782122 10.475296 38 1 0 0.628885 5.770816 11.980396 39 1 0 3.191682 4.967661 8.624593 40 1 0 1.511235 5.963523 7.112520 41 1 0 1.954029 8.677473 2.398996 42 1 0 0.441067 10.847315 -0.969034 43 1 0 -1.579577 11.502607 0.394524 44 1 0 -0.929757 11.081059 4.841395 45 1 0 -0.240015 10.104698 6.146906 46 1 0 -0.486840 6.499192 3.616897 47 1 0 -2.259950 6.514109 3.627459 48 1 0 -1.377260 7.427888 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917680 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647823 4.234228 4.799721 0.000000 5 N 5.481995 3.871540 5.596492 2.847561 0.000000 6 N 5.977052 5.175317 6.189792 3.085360 1.352498 7 N 7.665630 5.320579 5.658024 4.506136 2.188581 8 N 2.551363 5.245468 7.415647 2.764377 4.375203 9 N 9.342028 12.661515 13.163230 9.005358 10.139647 10 C 7.254525 5.837941 6.174929 4.068937 2.084567 11 C 6.630346 4.014838 5.259435 3.819745 1.343568 12 C 4.117874 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994430 5.875228 2.438843 3.849283 15 C 3.697789 3.804140 5.594933 2.960283 5.057061 16 C 1.734572 4.218160 7.165847 2.938744 4.277902 17 C 1.718390 6.332759 9.531524 4.986586 5.953530 18 C 2.540040 6.338232 8.789416 4.083358 5.355013 19 C 8.187416 11.551487 12.267103 7.976855 9.148335 20 C 3.984813 7.620143 9.490178 4.756660 6.053959 21 C 4.699689 8.700244 10.839802 6.072713 7.038491 22 C 6.072295 9.922797 11.637617 6.957110 7.940342 23 C 6.758200 10.190965 11.223562 6.760830 7.982632 24 C 6.291555 9.292054 9.926914 5.609934 7.129630 25 C 4.977350 7.977264 8.988785 4.476148 6.116064 26 C 5.273570 2.370001 3.620760 2.360572 3.012960 27 C 6.427566 3.618460 2.346089 2.654421 3.657292 28 C 7.590276 4.070328 1.346323 4.037258 4.668835 29 C 7.835905 3.614004 2.350049 4.948423 5.139570 30 C 6.923957 2.343795 3.605861 4.797149 4.700829 31 C 5.610595 1.356957 4.059864 3.683406 3.672660 32 H 8.042794 6.912148 6.817783 4.792431 3.126631 33 H 6.810509 3.413928 5.071216 4.312379 2.133336 34 H 4.118825 4.772486 5.744960 0.977286 3.239573 35 H 2.847528 2.278026 6.220723 3.355049 4.117367 36 H 2.453644 7.245973 10.610121 6.049454 6.881824 37 H 4.423398 8.706367 11.363902 6.572782 7.289872 38 H 6.768924 10.780682 12.683296 7.976412 8.785437 39 H 7.115219 9.734304 9.769530 5.797289 7.455031 40 H 4.919298 7.364954 7.984278 3.632003 5.624665 41 H 6.569806 4.507250 2.584573 2.261055 3.778098 42 H 8.867509 4.502982 2.590871 5.991393 6.106914 43 H 7.360179 2.554598 4.506152 5.763594 5.427043 44 H 4.183823 2.295726 6.144321 3.359272 2.073750 45 H 3.538249 3.824595 6.766960 2.722091 2.044118 46 H 4.193690 4.642441 5.468639 2.623016 5.181005 47 H 3.433612 4.388222 6.570007 3.939718 5.961097 48 H 4.592887 3.472086 4.882126 3.366832 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445684 6.432508 0.000000 9 N 9.149197 11.237162 7.628240 0.000000 10 C 1.317532 1.358382 5.738973 9.921004 0.000000 11 C 2.200630 1.319493 5.665748 11.311834 2.087747 12 C 2.439852 3.603090 3.364724 10.017452 3.477202 13 C 3.301327 4.419120 2.967158 9.999926 4.296950 14 C 4.615466 5.900641 2.476437 10.045391 5.733919 15 C 5.743524 6.938362 3.180568 10.374772 6.788687 16 C 4.729550 6.442533 1.300663 8.885581 5.999227 17 C 6.068725 8.068012 2.302818 7.749411 7.380868 18 C 5.264101 7.382416 1.381664 6.857073 6.567264 19 C 8.224832 10.370516 6.488147 1.157403 9.081946 20 C 5.637569 7.871190 2.467400 5.383584 6.858828 21 C 6.541126 8.786038 3.729549 4.825828 7.717006 22 C 7.255236 9.500285 4.874464 3.505105 8.323498 23 C 7.174275 9.384459 5.086547 2.591375 8.151568 24 C 6.358301 8.531187 4.254268 3.505662 7.339899 25 C 5.537479 7.735861 2.876121 4.827045 6.652643 26 C 4.023115 4.375569 4.426799 11.337440 4.657952 27 C 4.395601 4.489892 5.188312 11.514792 4.783610 28 C 5.476302 5.062866 6.534247 12.830131 5.627395 29 C 6.166337 5.513972 7.205057 13.913450 6.297323 30 C 5.907600 5.417287 6.681979 13.776710 6.202095 31 C 4.903148 4.865987 5.356574 12.553423 5.430097 32 H 2.098292 2.150992 6.361411 9.624949 1.081060 33 H 3.229555 2.145928 6.159713 12.257641 3.146792 34 H 3.250083 5.039141 1.920011 8.151026 4.392808 35 H 5.092195 6.131716 3.316639 10.936961 6.147876 36 H 6.943607 8.962555 3.345271 7.701456 8.240218 37 H 6.911783 9.107008 4.065516 5.629613 8.110738 38 H 8.082816 10.305977 5.830623 3.487281 9.118156 39 H 6.613826 8.678159 4.894423 3.488337 7.476593 40 H 5.131920 7.228303 2.532317 5.640006 6.225921 41 H 4.191125 4.563615 4.939682 10.716586 4.592894 42 H 7.111696 6.237870 8.277679 14.915720 7.120303 43 H 6.701038 6.082460 7.437745 14.683326 6.967169 44 H 3.266041 3.955233 4.073789 10.944610 4.121085 45 H 2.527232 4.182725 2.756279 9.189134 3.751247 46 H 5.641286 6.969475 3.005522 9.657272 6.671791 47 H 6.641867 7.926153 3.474313 10.554171 7.748311 48 H 6.090551 6.952413 4.187086 11.338851 6.994814 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390972 1.551715 0.000000 14 C 4.799087 2.544432 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535152 0.000000 16 C 5.462635 2.976850 2.526395 1.506938 2.481673 17 C 7.239193 4.809174 4.825267 3.916773 4.665026 18 C 6.686430 4.391026 4.275005 3.672854 4.350969 19 C 10.358426 8.947742 8.922409 8.919762 9.277919 20 C 7.391695 5.362248 5.284887 4.937156 5.489361 21 C 8.368489 6.395467 6.521943 6.142969 6.775333 22 C 9.240909 7.469354 7.586072 7.340187 7.892887 23 C 9.242297 7.658054 7.620138 7.538600 7.942895 24 C 8.367679 6.821710 6.596196 6.599913 6.886149 25 C 7.399998 5.630750 5.345097 5.240327 5.575289 26 C 3.313142 2.515600 1.525463 2.537328 2.998002 27 C 3.738795 3.583947 2.536362 3.621037 3.662662 28 C 4.396393 4.719054 3.806065 4.763658 4.651918 29 C 4.696315 5.076546 4.348405 5.118542 5.091876 30 C 4.359087 4.386281 3.844259 4.417086 4.634223 31 C 3.668995 3.103772 2.557281 3.122679 3.614940 32 H 3.131453 4.464015 5.221952 6.637926 7.639036 33 H 1.080374 2.860631 3.598004 4.874940 5.922452 34 H 4.401793 2.664010 1.930565 2.481927 3.077110 35 H 4.909967 2.738147 2.163834 1.091724 2.153313 36 H 8.162095 5.770313 5.884801 4.952560 5.661545 37 H 8.608999 6.547674 6.810605 6.305282 7.047597 38 H 10.072741 8.327306 8.545082 8.269013 8.869972 39 H 8.617685 7.278249 6.938154 7.076295 7.229235 40 H 6.859844 5.149720 4.633960 4.619283 4.804826 41 H 4.034646 3.830461 2.733424 3.865116 3.816600 42 H 5.526349 6.123499 5.431213 6.168417 6.054687 43 H 4.999602 5.062623 4.689743 5.088637 5.344989 44 H 2.720307 1.089660 2.184906 2.813106 4.225158 45 H 3.297645 1.089280 2.176737 2.737705 4.183421 46 H 6.079696 4.222620 2.784056 2.169344 1.091279 47 H 6.848218 4.710756 3.511996 2.171224 1.091846 48 H 5.883997 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487156 3.717377 1.398332 26 C 3.869692 6.254447 5.761921 10.288482 6.767379 27 C 4.877305 7.243276 6.561744 10.530415 7.377860 28 C 6.126844 8.530637 7.910409 11.866049 8.755179 29 C 6.576015 8.989332 8.553949 12.910126 9.549257 30 C 5.870146 8.219075 7.962908 12.722898 9.093105 31 C 4.531451 6.861630 6.611899 11.479272 7.764565 32 H 6.785600 7.984416 7.082570 8.880170 7.163589 33 H 5.739861 7.647335 7.230525 11.274087 8.085484 34 H 2.440658 4.189976 3.175376 7.094631 3.780770 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820231 2.742038 2.723898 4.581614 2.158308 38 H 6.858800 5.066154 4.644142 2.672956 3.401453 39 H 6.184489 5.870671 4.631903 2.673274 3.401499 40 H 3.784554 4.022155 2.686845 4.590156 2.148075 41 H 4.899756 7.145566 6.290584 9.775119 6.920360 42 H 7.639173 10.054602 9.629477 13.928088 10.619056 43 H 6.510919 8.775420 8.659517 13.611470 9.864680 44 H 3.387594 5.160677 5.010456 9.858879 6.122950 45 H 2.569564 3.956101 3.547209 8.105910 4.479195 46 H 2.769334 4.791486 4.198201 8.597370 5.102180 47 H 2.685135 4.464759 4.392188 9.447937 5.588126 48 H 3.436934 5.698760 5.407207 10.257761 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031854 9.070864 9.025885 7.925277 6.718625 27 C 8.702400 9.609327 9.366052 8.152005 7.069656 28 C 10.082503 10.990742 10.724966 9.489967 8.430673 29 C 10.839092 11.846285 11.706748 10.527128 9.387305 30 C 10.316617 11.422715 11.445227 10.360548 9.133043 31 C 8.963097 10.091969 10.173958 9.140534 7.882387 32 H 7.931757 8.370280 8.093402 7.335440 6.839702 33 H 9.088240 10.046373 10.106948 9.216668 8.168176 34 H 5.105160 5.995846 5.839338 4.726836 3.539163 35 H 6.797049 8.065457 8.393853 7.543035 6.170829 36 H 2.929238 4.246299 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263812 9.056494 8.681609 7.414653 6.433202 42 H 11.915806 12.912261 12.744340 11.544292 10.425922 43 H 11.040891 12.199071 12.305155 11.267152 10.007158 44 H 7.076849 8.229064 8.540016 7.772010 6.543513 45 H 5.409933 6.503124 6.798007 6.086294 4.904960 46 H 6.455299 7.444997 7.325319 6.172279 4.940622 47 H 6.782578 7.941453 8.097233 7.135653 5.821605 48 H 7.837342 8.942417 8.944940 7.838008 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626428 5.613617 6.430595 7.190477 7.201434 33 H 3.165405 3.688453 4.093108 4.082737 3.605973 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037381 4.989132 5.046227 4.094193 36 H 7.308991 8.318929 9.601063 10.029745 9.215666 37 H 8.331552 9.142574 10.508442 11.151114 10.504482 38 H 10.046156 10.630368 12.013532 12.839043 12.368990 39 H 8.149249 8.192024 9.477455 10.607188 10.581987 40 H 5.905030 6.139420 7.478381 8.484703 8.322882 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987933 4.920300 4.975414 4.040125 45 H 3.460999 4.488558 5.708033 6.129170 5.423417 46 H 3.319641 3.649072 4.727866 5.433604 5.217414 47 H 4.007885 4.724292 5.633907 5.957103 5.405100 48 H 2.671974 3.194763 3.927396 4.236595 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466983 0.000000 33 H 3.108921 4.161381 0.000000 34 H 4.434602 5.023406 4.980963 0.000000 35 H 2.827892 7.126654 4.780279 3.483904 0.000000 36 H 7.860891 8.795301 8.574513 5.230620 5.211472 37 H 9.129055 8.392858 9.261704 5.632943 6.806450 38 H 11.022819 9.122958 10.880926 7.018050 8.931553 39 H 9.437780 7.381995 9.493309 5.012865 8.081816 40 H 7.130792 6.479154 7.590536 2.756868 5.632935 41 H 3.363414 5.279375 4.251574 3.182732 4.521269 42 H 3.383811 7.968864 4.847086 6.933351 6.052405 43 H 2.132495 7.987230 4.103337 6.554122 4.562693 44 H 2.799975 5.158771 2.678047 3.644730 2.561345 45 H 4.098930 4.602300 3.784088 2.559288 3.028757 46 H 4.242240 7.414980 6.258866 2.653846 3.060114 47 H 4.428867 8.596081 6.840310 3.882045 2.514177 48 H 3.069536 7.888001 5.750278 3.754830 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744359 4.292295 4.950949 2.470224 0.000000 41 H 8.221515 8.815259 10.099896 7.352043 5.457005 42 H 11.091014 12.233370 13.910208 11.583345 9.503063 43 H 9.723149 11.144940 13.113473 11.541424 9.239375 44 H 6.056334 7.087402 9.032906 8.286886 6.107833 45 H 4.864566 5.513138 7.318957 6.656172 4.598763 46 H 5.799044 6.885496 8.468972 6.399541 4.061850 47 H 5.351728 6.963010 8.869578 7.555337 5.164361 48 H 6.691925 8.110872 9.929645 8.105656 5.719872 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478700 5.974519 4.513826 0.000000 45 H 4.571392 7.186930 6.069471 1.770137 0.000000 46 H 3.490850 6.387328 6.050779 4.763305 4.411524 47 H 4.893555 6.870220 5.983301 4.909183 4.829087 48 H 3.557942 5.131662 4.545012 4.417847 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523582834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000002 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2741 2610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 2 cycles NFock= 2 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 -0.000000078 0.000000722 0.000000262 2 9 0.000000346 0.000001116 0.000000655 3 9 -0.000000359 0.000000401 -0.000000078 4 8 -0.000000159 -0.000000027 -0.000000110 5 7 0.000000735 -0.000000243 0.000000419 6 7 0.000000706 -0.000000656 0.000000078 7 7 0.000001106 -0.000000427 0.000000520 8 7 -0.000000237 0.000000039 -0.000000098 9 7 -0.000000514 -0.000002071 -0.000001151 10 6 0.000000921 -0.000000796 0.000000232 11 6 0.000000808 -0.000000068 0.000000646 12 6 0.000000512 0.000000216 0.000000380 13 6 0.000000070 0.000000330 0.000000157 14 6 -0.000000177 0.000000668 0.000000143 15 6 -0.000000604 0.000000825 -0.000000057 16 6 -0.000000088 0.000000419 0.000000094 17 6 -0.000000057 0.000000243 0.000000033 18 6 -0.000000154 -0.000000073 -0.000000138 19 6 -0.000000307 -0.000001837 -0.000000858 20 6 -0.000000224 -0.000000512 -0.000000346 21 6 -0.000000095 -0.000000703 -0.000000369 22 6 -0.000000230 -0.000001054 -0.000000501 23 6 -0.000000394 -0.000001308 -0.000000783 24 6 -0.000000480 -0.000001164 -0.000000841 25 6 -0.000000466 -0.000000723 -0.000000556 26 6 0.000000013 0.000000557 0.000000235 27 6 -0.000000177 0.000000374 0.000000052 28 6 -0.000000185 0.000000582 0.000000113 29 6 -0.000000034 0.000000962 0.000000355 30 6 0.000000151 0.000001142 0.000000540 31 6 0.000000191 0.000000927 0.000000469 32 1 0.000000997 -0.000001148 0.000000161 33 1 0.000000894 0.000000235 0.000000670 34 1 -0.000000163 -0.000000144 -0.000000168 35 1 -0.000000022 0.000000937 0.000000359 36 1 -0.000000047 0.000000256 0.000000063 37 1 0.000000069 -0.000000509 -0.000000153 38 1 -0.000000043 -0.000001233 -0.000000509 39 1 -0.000000633 -0.000001355 -0.000000926 40 1 -0.000000530 -0.000000624 -0.000000565 41 1 -0.000000292 0.000000078 -0.000000155 42 1 -0.000000051 0.000001106 0.000000398 43 1 0.000000283 0.000001430 0.000000733 44 1 0.000000650 0.000000448 0.000000592 45 1 0.000000513 0.000000050 0.000000345 46 1 -0.000000767 0.000000553 -0.000000266 47 1 -0.000000762 0.000001041 -0.000000073 48 1 -0.000000639 0.000001018 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 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 0.000000240 RMS 0.000000053 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 16 115 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.92772747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.748570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926433 6.673650 2 9 0 -1.989253 10.819226 2.821699 3 9 0 2.367746 9.376067 -0.054745 4 8 0 1.084468 8.418387 4.470004 5 7 0 1.125842 11.197508 5.089245 6 7 0 2.143294 10.918488 5.935524 7 7 0 2.702117 12.623087 4.566777 8 7 0 -0.492355 7.381511 6.489983 9 7 0 3.769319 4.254699 11.990096 10 6 0 3.060303 11.796616 5.583562 11 6 0 1.480208 12.213076 4.284121 12 6 0 -0.101814 10.427942 5.115926 13 6 0 -0.055076 9.191349 4.179725 14 6 0 -1.351195 8.339266 4.373891 15 6 0 -1.368970 7.117937 3.443982 16 6 0 -1.478359 7.879573 5.803357 17 6 0 -2.193858 7.228671 8.034165 18 6 0 -0.874544 7.012726 7.765492 19 6 0 2.985396 4.722500 11.278612 20 6 0 0.121010 6.429806 8.682266 21 6 0 -0.114478 6.371338 10.060179 22 6 0 0.818208 5.810028 10.914152 23 6 0 2.013887 5.301841 10.397245 24 6 0 2.264414 5.361868 9.023768 25 6 0 1.322476 5.922356 8.177978 26 6 0 0.069849 9.649356 2.730014 27 6 0 1.179018 9.294909 1.966263 28 6 0 1.283486 9.734331 0.658425 29 6 0 0.320698 10.524819 0.057920 30 6 0 -0.791102 10.885671 0.808394 31 6 0 -0.892892 10.445732 2.114713 32 1 0 4.018859 11.847996 6.080775 33 1 0 0.825144 12.618375 3.526604 34 1 0 0.912724 7.973401 5.322987 35 1 0 -2.207693 8.974789 4.140691 36 1 0 -2.744124 7.002884 8.934776 37 1 0 -1.027569 6.782104 10.475292 38 1 0 0.628866 5.770810 11.980400 39 1 0 3.191689 4.967683 8.624610 40 1 0 1.511242 5.963532 7.112530 41 1 0 1.954027 8.677459 2.398987 42 1 0 0.441071 10.847334 -0.969025 43 1 0 -1.579566 11.502631 0.394544 44 1 0 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6.332752 9.531527 4.986591 5.953540 18 C 2.540040 6.338226 8.789422 4.083363 5.355021 19 C 8.187417 11.551475 12.267117 7.976858 9.148330 20 C 3.984813 7.620135 9.490187 4.756665 6.053964 21 C 4.699688 8.700234 10.839812 6.072721 7.038502 22 C 6.072294 9.922786 11.637629 6.957117 7.940348 23 C 6.758201 10.190954 11.223575 6.760833 7.982630 24 C 6.291557 9.292044 9.926926 5.609933 7.129622 25 C 4.977352 7.977255 8.988795 4.476147 6.116058 26 C 5.273570 2.370001 3.620760 2.360571 3.012950 27 C 6.427566 3.618461 2.346089 2.654421 3.657284 28 C 7.590276 4.070328 1.346323 4.037258 4.668822 29 C 7.835902 3.614004 2.350049 4.948422 5.139552 30 C 6.923954 2.343795 3.605862 4.797149 4.700808 31 C 5.610592 1.356958 4.059864 3.683406 3.672641 32 H 8.042834 6.912116 6.817714 4.792437 3.126630 33 H 6.810481 3.413891 5.071316 4.312441 2.133336 34 H 4.118832 4.772486 5.744960 0.977286 3.239587 35 H 2.847527 2.278026 6.220720 3.355049 4.117364 36 H 2.453644 7.245965 10.610123 6.049459 6.881833 37 H 4.423396 8.706358 11.363912 6.572793 7.289889 38 H 6.768922 10.780670 12.683308 7.976421 8.785446 39 H 7.115222 9.734294 9.769542 5.797283 7.455016 40 H 4.919301 7.364948 7.984286 3.631996 5.624653 41 H 6.569807 4.507250 2.584573 2.261054 3.778098 42 H 8.867506 4.502982 2.590871 5.991392 6.106894 43 H 7.360175 2.554598 4.506152 5.763593 5.427020 44 H 4.183804 2.295729 6.144333 3.359273 2.073748 45 H 3.538264 3.824605 6.766956 2.722085 2.044120 46 H 4.193687 4.642447 5.468646 2.623012 5.181011 47 H 3.433608 4.388225 6.570009 3.939715 5.961099 48 H 4.592885 3.472095 4.882125 3.366825 5.264959 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445703 6.432533 0.000000 9 N 9.149201 11.237192 7.628241 0.000000 10 C 1.317533 1.358382 5.739001 9.921032 0.000000 11 C 2.200629 1.319493 5.665761 11.311845 2.087746 12 C 2.439854 3.603089 3.364713 10.017425 3.477203 13 C 3.301314 4.419134 2.967156 9.999920 4.296948 14 C 4.615467 5.900649 2.476438 10.045393 5.733924 15 C 5.743516 6.938378 3.180573 10.374787 6.788689 16 C 4.729571 6.442548 1.300663 8.885582 5.999249 17 C 6.068767 8.068027 2.302818 7.749411 7.380907 18 C 5.264134 7.382440 1.381664 6.857073 6.567301 19 C 8.224840 10.370547 6.488148 1.157403 9.081978 20 C 5.637596 7.871219 2.467400 5.383585 6.858867 21 C 6.541169 8.786070 3.729550 4.825828 7.717057 22 C 7.255271 9.500318 4.874465 3.505105 8.323546 23 C 7.174289 9.384490 5.086548 2.591375 8.151603 24 C 6.358297 8.531215 4.254268 3.505662 7.339920 25 C 5.537479 7.735888 2.876121 4.827045 6.652666 26 C 4.023079 4.375569 4.426800 11.337438 4.657926 27 C 4.395552 4.489908 5.188316 11.514799 4.783579 28 C 5.476246 5.062869 6.534251 12.830140 5.627350 29 C 6.166284 5.513952 7.205059 13.913454 6.297271 30 C 5.907556 5.417254 6.681978 13.776708 6.202046 31 C 4.903114 4.865961 5.356573 12.553418 5.430060 32 H 2.098292 2.150992 6.361446 9.624993 1.081060 33 H 3.229555 2.145928 6.159721 12.257647 3.146792 34 H 3.250084 5.039182 1.920016 8.151026 4.392832 35 H 5.092198 6.131709 3.316639 10.936959 6.147875 36 H 6.943654 8.962568 3.345271 7.701457 8.240260 37 H 6.911841 9.107040 4.065518 5.629613 8.110799 38 H 8.082859 10.306011 5.830624 3.487281 9.118210 39 H 6.613804 8.678185 4.894423 3.488337 7.476601 40 H 5.131902 7.228326 2.532317 5.640006 6.225929 41 H 4.191077 4.563653 4.939688 10.716598 4.592875 42 H 7.111640 6.237846 8.277681 14.915726 7.120246 43 H 6.700998 6.082414 7.437744 14.683321 6.967117 44 H 3.266047 3.955222 4.073765 10.944572 4.121084 45 H 2.527246 4.182724 2.756264 9.189092 3.751254 46 H 5.641276 6.969505 3.005529 9.657291 6.671799 47 H 6.641866 7.926166 3.474321 10.554194 7.748317 48 H 6.090531 6.952422 4.187090 11.338866 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390993 1.551715 0.000000 14 C 4.799094 2.544432 1.563224 0.000000 15 C 5.897804 3.918828 2.562552 1.535152 0.000000 16 C 5.462641 2.976847 2.526395 1.506938 2.481674 17 C 7.239191 4.809168 4.825267 3.916772 4.665027 18 C 6.686437 4.391015 4.275003 3.672855 4.350974 19 C 10.358437 8.947716 8.922403 8.919764 9.277934 20 C 7.391705 5.362231 5.284884 4.937157 5.489370 21 C 8.368499 6.395454 6.521942 6.142970 6.775339 22 C 9.240919 7.469337 7.586070 7.340188 7.892896 23 C 9.242308 7.658030 7.620133 7.538602 7.942908 24 C 8.367692 6.821683 6.596188 6.599915 6.886165 25 C 7.400010 5.630725 5.345090 5.240329 5.575304 26 C 3.313159 2.515600 1.525463 2.537328 2.998005 27 C 3.738834 3.583947 2.536361 3.621037 3.662664 28 C 4.396424 4.719054 3.806065 4.763658 4.651921 29 C 4.696323 5.076547 4.348405 5.118542 5.091880 30 C 4.359075 4.386282 3.844260 4.417086 4.634228 31 C 3.668984 3.103773 2.557282 3.122680 3.614945 32 H 3.131453 4.464016 5.221946 6.637931 7.639034 33 H 1.080374 2.860628 3.598036 4.874948 5.922481 34 H 4.401832 2.664007 1.930565 2.481928 3.077110 35 H 4.909958 2.738149 2.163835 1.091724 2.153313 36 H 8.162088 5.770307 5.884800 4.952559 5.661546 37 H 8.609007 6.547668 6.810607 6.305282 7.047600 38 H 10.072750 8.327291 8.545080 8.269014 8.869980 39 H 8.617699 7.278218 6.938144 7.076297 7.229254 40 H 6.859858 5.149692 4.633950 4.619286 4.804843 41 H 4.034702 3.830461 2.733424 3.865115 3.816600 42 H 5.526355 6.123499 5.431213 6.168417 6.054691 43 H 4.999576 5.062624 4.689743 5.088638 5.344994 44 H 2.720291 1.089660 2.184905 2.813096 4.225152 45 H 3.297638 1.089280 2.176737 2.737712 4.183425 46 H 6.079728 4.222620 2.784057 2.169344 1.091279 47 H 6.848231 4.710756 3.511996 2.171224 1.091846 48 H 5.884013 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792211 24 C 5.542403 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254446 5.761921 10.288481 6.767379 27 C 4.877307 7.243278 6.561748 10.530421 7.377865 28 C 6.126846 8.530638 7.910413 11.866057 8.755185 29 C 6.576015 8.989331 8.553950 12.910130 9.549259 30 C 5.870145 8.219071 7.962906 12.722896 9.093104 31 C 4.531450 6.861626 6.611897 11.479266 7.764562 32 H 6.785628 7.984469 7.082619 8.880216 7.163642 33 H 5.739858 7.647312 7.230519 11.274092 8.085483 34 H 2.440663 4.189983 3.175383 7.094632 3.780774 35 H 2.120350 4.267114 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597054 2.932776 37 H 4.820231 2.742035 2.723898 4.581613 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784556 4.022158 2.686846 4.590156 2.148075 41 H 4.899759 7.145570 6.290591 9.775130 6.920368 42 H 7.639174 10.054601 9.629478 13.928094 10.619059 43 H 6.510918 8.775415 8.659514 13.611465 9.864677 44 H 3.387575 5.160650 5.010428 9.858842 6.122918 45 H 2.569567 3.956101 3.547195 8.105870 4.479169 46 H 2.769334 4.791488 4.198207 8.597389 5.102191 47 H 2.685136 4.464762 4.392196 9.447958 5.588138 48 H 3.436934 5.698761 5.407211 10.257775 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031855 9.070865 9.025884 7.925275 6.718624 27 C 8.702406 9.609334 9.366059 8.152010 7.069660 28 C 10.082510 10.990749 10.724974 9.489974 8.430679 29 C 10.839094 11.846288 11.706751 10.527132 9.387308 30 C 10.316615 11.422713 11.445225 10.360547 9.133042 31 C 8.963094 10.091965 10.173953 9.140530 7.882384 32 H 7.931829 8.370350 8.093452 7.335471 6.839732 33 H 9.088232 10.046367 10.106952 9.216680 8.168187 34 H 5.105168 5.995852 5.839340 4.726833 3.539160 35 H 6.797047 8.065455 8.393852 7.543035 6.170829 36 H 2.929236 4.246297 5.260326 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263823 9.056505 8.681619 7.414661 6.433210 42 H 11.915809 12.912265 12.744345 11.544298 10.425926 43 H 11.040886 12.199066 12.305150 11.267149 10.007155 44 H 7.076819 8.229030 8.539980 7.771973 6.543478 45 H 5.409914 6.503097 6.797970 6.086250 4.904920 46 H 6.455307 7.445009 7.325336 6.172299 4.940640 47 H 6.782587 7.941466 8.097252 7.135676 5.821626 48 H 7.837347 8.942425 8.944953 7.838022 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626393 5.613570 6.430531 7.190409 7.201375 33 H 3.165454 3.688539 4.093194 4.082794 3.605992 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762652 4.037379 4.989129 5.046224 4.094191 36 H 7.308990 8.318931 9.601064 10.029743 9.215661 37 H 8.331554 9.142582 10.508449 11.151116 10.504480 38 H 10.046156 10.630376 12.013540 12.839046 12.368987 39 H 8.149246 8.192027 9.477462 10.607192 10.581986 40 H 5.905028 6.139422 7.478387 8.484707 8.322882 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739880 3.987942 4.920312 4.975427 4.040135 45 H 3.460999 4.488554 5.708031 6.129171 5.423421 46 H 3.319646 3.649078 4.727873 5.433613 5.217422 47 H 4.007887 4.724293 5.633909 5.957106 5.405103 48 H 2.671976 3.194762 3.927398 4.236599 3.850433 31 32 33 34 35 31 C 0.000000 32 H 6.466939 0.000000 33 H 3.108932 4.161381 0.000000 34 H 4.434602 5.023426 4.981008 0.000000 35 H 2.827890 7.126654 4.780263 3.483906 0.000000 36 H 7.860886 8.795361 8.574482 5.230628 5.211470 37 H 9.129053 8.392942 9.261688 5.632955 6.806448 38 H 11.022815 9.123037 10.880916 7.018058 8.931551 39 H 9.437775 7.382006 9.493328 5.012858 8.081816 40 H 7.130789 6.479164 7.590554 2.756857 5.632936 41 H 3.363414 5.279337 4.251671 3.182732 4.521267 42 H 3.383811 7.968788 4.847141 6.933351 6.052402 43 H 2.132495 7.987169 4.103330 6.554122 4.562691 44 H 2.799983 5.158772 2.678021 3.644723 2.561337 45 H 4.098935 4.602310 3.784074 2.559277 3.028773 46 H 4.242247 7.414982 6.258913 2.653846 3.060114 47 H 4.428870 8.596086 6.840326 3.882047 2.514176 48 H 3.069542 7.887983 5.750311 3.754828 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815271 10.099908 7.352050 5.457009 42 H 11.091012 12.233372 13.910211 11.583352 9.503069 43 H 9.723142 11.144935 13.113467 11.541421 9.239375 44 H 6.056307 7.087376 9.032874 8.286848 6.107799 45 H 4.864566 5.513130 7.318934 6.656123 4.598719 46 H 5.799045 6.885501 8.468983 6.399563 4.061872 47 H 5.351731 6.963013 8.869588 7.555364 5.164387 48 H 6.691926 8.110875 9.929652 8.105673 5.719888 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478707 5.974532 4.513837 0.000000 45 H 4.571385 7.186931 6.069477 1.770136 0.000000 46 H 3.490854 6.387336 6.050788 4.763299 4.411522 47 H 4.893555 6.870223 5.983305 4.909174 4.829093 48 H 3.557938 5.131666 4.545020 4.417846 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520887680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000011 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 5.27D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1619 1400. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 0.000000682 0.000000246 2 9 0.000000429 0.000001108 0.000000636 3 9 -0.000000285 0.000000381 -0.000000138 4 8 -0.000000044 -0.000000168 0.000000016 5 7 0.000000502 0.000000200 0.000000332 6 7 0.000000755 -0.000000364 0.000000526 7 7 0.000000942 -0.000000384 0.000000684 8 7 -0.000000226 0.000000155 -0.000000224 9 7 -0.000000513 -0.000002083 -0.000001172 10 6 0.000001142 -0.000001028 0.000000077 11 6 0.000000973 -0.000000418 0.000000289 12 6 0.000000441 -0.000000067 0.000000310 13 6 -0.000000157 0.000000565 0.000000091 14 6 -0.000000133 0.000000592 0.000000219 15 6 -0.000000612 0.000000900 -0.000000035 16 6 -0.000000049 0.000000459 0.000000090 17 6 -0.000000209 0.000000279 0.000000084 18 6 -0.000000158 -0.000000077 -0.000000161 19 6 -0.000000406 -0.000001783 -0.000000939 20 6 -0.000000226 -0.000000530 -0.000000269 21 6 -0.000000105 -0.000000633 -0.000000333 22 6 -0.000000043 -0.000001170 -0.000000576 23 6 -0.000000441 -0.000001294 -0.000000737 24 6 -0.000000513 -0.000001126 -0.000000732 25 6 -0.000000368 -0.000000828 -0.000000573 26 6 0.000000017 0.000000484 0.000000203 27 6 -0.000000121 0.000000377 -0.000000004 28 6 -0.000000354 0.000000609 0.000000278 29 6 0.000000030 0.000000949 0.000000279 30 6 0.000000192 0.000001119 0.000000511 31 6 0.000000060 0.000000899 0.000000594 32 1 0.000000993 -0.000001097 0.000000202 33 1 0.000000964 0.000000246 0.000000683 34 1 -0.000000177 -0.000000089 -0.000000174 35 1 -0.000000017 0.000000946 0.000000347 36 1 -0.000000022 0.000000196 0.000000086 37 1 0.000000037 -0.000000504 -0.000000159 38 1 -0.000000067 -0.000001238 -0.000000517 39 1 -0.000000640 -0.000001357 -0.000000942 40 1 -0.000000530 -0.000000604 -0.000000610 41 1 -0.000000302 0.000000118 -0.000000161 42 1 -0.000000070 0.000001105 0.000000412 43 1 0.000000252 0.000001431 0.000000730 44 1 0.000000645 0.000000506 0.000000585 45 1 0.000000551 -0.000000025 0.000000319 46 1 -0.000000766 0.000000539 -0.000000282 47 1 -0.000000759 0.000001031 -0.000000071 48 1 -0.000000627 0.000000988 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 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 0.000000240 RMS 0.000000055 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 DE= 5.14D-11 DEPred=-2.75D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.94815940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234579D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.081816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926427 6.673650 2 9 0 -1.989262 10.819223 2.821690 3 9 0 2.367743 9.376064 -0.054745 4 8 0 1.084465 8.418405 4.470010 5 7 0 1.125837 11.197514 5.089253 6 7 0 2.143260 10.918507 5.935571 7 7 0 2.702149 12.623050 4.566784 8 7 0 -0.492352 7.381523 6.489986 9 7 0 3.769325 4.254694 11.990085 10 6 0 3.060295 11.796607 5.583605 11 6 0 1.480243 12.213047 4.284104 12 6 0 -0.101826 10.427958 5.115920 13 6 0 -0.055082 9.191360 4.179725 14 6 0 -1.351197 8.339273 4.373893 15 6 0 -1.368969 7.117943 3.443986 16 6 0 -1.478358 7.879580 5.803360 17 6 0 -2.193857 7.228665 8.034164 18 6 0 -0.874541 7.012730 7.765493 19 6 0 2.985402 4.722497 11.278604 20 6 0 0.121014 6.429810 8.682264 21 6 0 -0.114473 6.371339 10.060178 22 6 0 0.818213 5.810026 10.914148 23 6 0 2.013892 5.301841 10.397239 24 6 0 2.264418 5.361872 9.023762 25 6 0 1.322480 5.922362 8.177974 26 6 0 0.069844 9.649359 2.730011 27 6 0 1.179014 9.294912 1.966263 28 6 0 1.283480 9.734328 0.658423 29 6 0 0.320691 10.524811 0.057913 30 6 0 -0.791111 10.885662 0.808385 31 6 0 -0.892901 10.445729 2.114706 32 1 0 4.018837 11.847989 6.080845 33 1 0 0.825208 12.618331 3.526555 34 1 0 0.912721 7.973421 5.322994 35 1 0 -2.207697 8.974793 4.140693 36 1 0 -2.744123 7.002869 8.934773 37 1 0 -1.027564 6.782103 10.475292 38 1 0 0.628873 5.770805 11.980397 39 1 0 3.191693 4.967687 8.624603 40 1 0 1.511245 5.963541 7.112526 41 1 0 1.954025 8.677468 2.398990 42 1 0 0.441063 10.847321 -0.969033 43 1 0 -1.579577 11.502617 0.394531 44 1 0 -0.929752 11.081056 4.841401 45 1 0 -0.240006 10.104692 6.146908 46 1 0 -0.486846 6.499192 3.616892 47 1 0 -2.259956 6.514114 3.627457 48 1 0 -1.377266 7.427893 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917683 0.000000 3 F 8.714958 5.416648 0.000000 4 O 4.647825 4.234228 4.799722 0.000000 5 N 5.482007 3.871536 5.596493 2.847564 0.000000 6 N 5.977068 5.175312 6.189783 3.085356 1.352498 7 N 7.665642 5.320572 5.658027 4.506140 2.188581 8 N 2.551363 5.245466 7.415649 2.764377 4.375200 9 N 9.342028 12.661510 13.163237 9.005359 10.139639 10 C 7.254541 5.837934 6.174921 4.068936 2.084568 11 C 6.630356 4.014831 5.259443 3.819752 1.343568 12 C 4.117884 2.996497 5.825893 2.421319 1.449167 13 C 4.045193 2.869712 4.882103 1.407229 2.499293 14 C 2.847111 2.994431 5.875227 2.438843 3.849283 15 C 3.697781 3.804141 5.594931 2.960282 5.057061 16 C 1.734572 4.218160 7.165846 2.938744 4.277904 17 C 1.718390 6.332760 9.531525 4.986589 5.953540 18 C 2.540040 6.338231 8.789419 4.083361 5.355015 19 C 8.187416 11.551482 12.267110 7.976857 9.148327 20 C 3.984812 7.620141 9.490182 4.756662 6.053958 21 C 4.699689 8.700242 10.839808 6.072718 7.038496 22 C 6.072295 9.922795 11.637624 6.957115 7.940344 23 C 6.758200 10.190961 11.223568 6.760832 7.982626 24 C 6.291555 9.292049 9.926918 5.609932 7.129617 25 C 4.977351 7.977259 8.988788 4.476145 6.116053 26 C 5.273573 2.370001 3.620760 2.360572 3.012960 27 C 6.427567 3.618460 2.346089 2.654422 3.657293 28 C 7.590276 4.070327 1.346324 4.037259 4.668835 29 C 7.835905 3.614004 2.350049 4.948424 5.139569 30 C 6.923959 2.343795 3.605861 4.797149 4.700827 31 C 5.610597 1.356957 4.059864 3.683406 3.672658 32 H 8.042811 6.912142 6.817771 4.792428 3.126631 33 H 6.810515 3.413923 5.071235 4.312389 2.133337 34 H 4.118829 4.772485 5.744961 0.977286 3.239572 35 H 2.847528 2.278027 6.220722 3.355049 4.117366 36 H 2.453644 7.245976 10.610122 6.049458 6.881836 37 H 4.423397 8.706367 11.363910 6.572790 7.289884 38 H 6.768923 10.780680 12.683305 7.976419 8.785443 39 H 7.115220 9.734298 9.769532 5.797284 7.455012 40 H 4.919299 7.364949 7.984277 3.631995 5.624647 41 H 6.569807 4.507250 2.584573 2.261056 3.778101 42 H 8.867509 4.502982 2.590871 5.991393 6.106913 43 H 7.360181 2.554598 4.506152 5.763594 5.427040 44 H 4.183830 2.295725 6.144324 3.359272 2.073750 45 H 3.538263 3.824595 6.766960 2.722089 2.044118 46 H 4.193682 4.642442 5.468637 2.623016 5.181006 47 H 3.433600 4.388223 6.570006 3.939718 5.961097 48 H 4.592880 3.472088 4.882124 3.366832 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445681 6.432507 0.000000 9 N 9.149187 11.237155 7.628241 0.000000 10 C 1.317532 1.358382 5.738971 9.920996 0.000000 11 C 2.200630 1.319494 5.665746 11.311827 2.087747 12 C 2.439853 3.603090 3.364719 10.017443 3.477203 13 C 3.301324 4.419121 2.967157 9.999925 4.296948 14 C 4.615465 5.900641 2.476438 10.045393 5.733918 15 C 5.743522 6.938363 3.180573 10.374781 6.788685 16 C 4.729553 6.442536 1.300663 8.885582 5.999230 17 C 6.068741 8.068023 2.302818 7.749410 7.380884 18 C 5.264107 7.382421 1.381664 6.857073 6.567270 19 C 8.224824 10.370511 6.488147 1.157403 9.081941 20 C 5.637571 7.871192 2.467400 5.383584 6.858831 21 C 6.541137 8.786047 3.729549 4.825828 7.717019 22 C 7.255243 9.500292 4.874464 3.505105 8.323507 23 C 7.174270 9.384456 5.086548 2.591375 8.151565 24 C 6.358285 8.531176 4.254268 3.505662 7.339884 25 C 5.537464 7.735852 2.876121 4.827045 6.652631 26 C 4.023109 4.375569 4.426799 11.337440 4.657946 27 C 4.395594 4.489894 5.188313 11.514796 4.783603 28 C 5.476294 5.062866 6.534248 12.830136 5.627386 29 C 6.166330 5.513970 7.205057 13.913453 6.297314 30 C 5.907593 5.417282 6.681978 13.776710 6.202086 31 C 4.903143 4.865983 5.356573 12.553422 5.430091 32 H 2.098292 2.150992 6.361410 9.624942 1.081060 33 H 3.229555 2.145928 6.159712 12.257635 3.146792 34 H 3.250078 5.039142 1.920011 8.151026 4.392805 35 H 5.092194 6.131714 3.316639 10.936960 6.147875 36 H 6.943626 8.962569 3.345271 7.701455 8.240238 37 H 6.911804 9.107025 4.065517 5.629613 8.110761 38 H 8.082829 10.305988 5.830624 3.487281 9.118171 39 H 6.613800 8.678140 4.894424 3.488337 7.476568 40 H 5.131895 7.228286 2.532318 5.640006 6.225898 41 H 4.191118 4.563621 4.939684 10.716592 4.592889 42 H 7.111688 6.237867 8.277680 14.915724 7.120294 43 H 6.701032 6.082453 7.437744 14.683325 6.967160 44 H 3.266043 3.955233 4.073781 10.944598 4.121086 45 H 2.527234 4.182726 2.756271 9.189121 3.751249 46 H 5.641283 6.969478 3.005529 9.657284 6.671789 47 H 6.641866 7.926154 3.474319 10.554182 7.748310 48 H 6.090548 6.952413 4.187091 11.338860 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390975 1.551715 0.000000 14 C 4.799088 2.544432 1.563224 0.000000 15 C 5.897788 3.918828 2.562552 1.535152 0.000000 16 C 5.462636 2.976851 2.526395 1.506938 2.481673 17 C 7.239201 4.809181 4.825270 3.916773 4.665022 18 C 6.686432 4.391025 4.275006 3.672855 4.350971 19 C 10.358420 8.947733 8.922408 8.919764 9.277928 20 C 7.391695 5.362244 5.284887 4.937157 5.489366 21 C 8.368495 6.395467 6.521946 6.142970 6.775335 22 C 9.240912 7.469352 7.586074 7.340188 7.892891 23 C 9.242292 7.658046 7.620138 7.538601 7.942903 24 C 8.367669 6.821698 6.596192 6.599914 6.886159 25 C 7.399989 5.630739 5.345093 5.240328 5.575299 26 C 3.313145 2.515600 1.525463 2.537327 2.998001 27 C 3.738802 3.583948 2.536362 3.621036 3.662661 28 C 4.396399 4.719054 3.806065 4.763657 4.651917 29 C 4.696317 5.076547 4.348405 5.118542 5.091875 30 C 4.359086 4.386281 3.844259 4.417085 4.634223 31 C 3.668994 3.103772 2.557281 3.122679 3.614940 32 H 3.131454 4.464015 5.221949 6.637924 7.639033 33 H 1.080374 2.860631 3.598010 4.874942 5.922458 34 H 4.401795 2.664007 1.930565 2.481928 3.077113 35 H 4.909966 2.738146 2.163834 1.091724 2.153313 36 H 8.162105 5.770321 5.884805 4.952559 5.661540 37 H 8.609011 6.547681 6.810610 6.305282 7.047596 38 H 10.072747 8.327307 8.545085 8.269014 8.869975 39 H 8.617669 7.278233 6.938148 7.076296 7.229248 40 H 6.859829 5.149704 4.633953 4.619285 4.804838 41 H 4.034655 3.830463 2.733425 3.865115 3.816599 42 H 5.526351 6.123499 5.431213 6.168417 6.054686 43 H 4.999599 5.062623 4.689742 5.088637 5.344988 44 H 2.720305 1.089660 2.184906 2.813104 4.225156 45 H 3.297644 1.089280 2.176736 2.737705 4.183421 46 H 6.079700 4.222620 2.784056 2.169343 1.091279 47 H 6.848220 4.710755 3.511996 2.171224 1.091846 48 H 5.883999 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254449 5.761922 10.288483 6.767380 27 C 4.877305 7.243277 6.561746 10.530418 7.377863 28 C 6.126844 8.530638 7.910411 11.866054 8.755182 29 C 6.576015 8.989333 8.553950 12.910129 9.549258 30 C 5.870145 8.219076 7.962908 12.722898 9.093106 31 C 4.531451 6.861631 6.611899 11.479270 7.764565 32 H 6.785604 7.984433 7.082578 8.880164 7.163593 33 H 5.739862 7.647340 7.230526 11.274081 8.085483 34 H 2.440659 4.189980 3.175379 7.094632 3.780771 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742037 2.723898 4.581613 2.158308 38 H 6.858800 5.066154 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784555 4.022156 2.686846 4.590156 2.148075 41 H 4.899756 7.145568 6.290587 9.775125 6.920364 42 H 7.639173 10.054603 9.629478 13.928092 10.619057 43 H 6.510919 8.775420 8.659517 13.611469 9.864680 44 H 3.387592 5.160680 5.010453 9.858868 6.122943 45 H 2.569565 3.956110 3.547207 8.105898 4.479188 46 H 2.769334 4.791483 4.198204 8.597382 5.102186 47 H 2.685134 4.464753 4.392189 9.447947 5.588130 48 H 3.436934 5.698757 5.407208 10.257770 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031857 9.070867 9.025886 7.925276 6.718623 27 C 8.702405 9.609332 9.366056 8.152006 7.069656 28 C 10.082508 10.990747 10.724970 9.489969 8.430674 29 C 10.839095 11.846289 11.706750 10.527129 9.387305 30 C 10.316619 11.422717 11.445227 10.360547 9.133042 31 C 8.963099 10.091970 10.173957 9.140532 7.882385 32 H 7.931774 8.370293 8.093399 7.335424 6.839689 33 H 9.088242 10.046373 10.106943 9.216659 8.168169 34 H 5.105164 5.995850 5.839339 4.726833 3.539160 35 H 6.797048 8.065456 8.393852 7.543035 6.170829 36 H 2.929237 4.246297 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263819 9.056501 8.681614 7.414656 6.433204 42 H 11.915810 12.912265 12.744343 11.544294 10.425922 43 H 11.040891 12.199071 12.305154 11.267150 10.007156 44 H 7.076846 8.229058 8.540006 7.771996 6.543500 45 H 5.409932 6.503120 6.797996 6.086277 4.904944 46 H 6.455303 7.445004 7.325329 6.172292 4.940634 47 H 6.782579 7.941456 8.097242 7.135666 5.821617 48 H 7.837344 8.942421 8.944948 7.838018 6.554876 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626421 5.613607 6.430583 7.190465 7.201424 33 H 3.165415 3.688469 4.093124 4.082749 3.605978 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308994 8.318931 9.601065 10.029746 9.215667 37 H 8.331557 9.142581 10.508449 11.151118 10.504485 38 H 10.046160 10.630375 12.013539 12.839048 12.368992 39 H 8.149245 8.192023 9.477455 10.607188 10.581985 40 H 5.905026 6.139417 7.478380 8.484702 8.322879 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739875 3.987935 4.920303 4.975417 4.040126 45 H 3.460999 4.488558 5.708033 6.129171 5.423417 46 H 3.319640 3.649071 4.727865 5.433604 5.217413 47 H 4.007884 4.724291 5.633905 5.957102 5.405100 48 H 2.671974 3.194761 3.927395 4.236594 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466974 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023402 4.980968 0.000000 35 H 2.827892 7.126652 4.780277 3.483905 0.000000 36 H 7.860893 8.795324 8.574519 5.230624 5.211472 37 H 9.129058 8.392886 9.261711 5.632950 6.806449 38 H 11.022821 9.122978 10.880929 7.018055 8.931552 39 H 9.437776 7.381966 9.493298 5.012860 8.081816 40 H 7.130788 6.479129 7.590525 2.756860 5.632936 41 H 3.363414 5.279366 4.251592 3.182734 4.521268 42 H 3.383811 7.968851 4.847097 6.933352 6.052404 43 H 2.132495 7.987220 4.103337 6.554122 4.562692 44 H 2.799976 5.158773 2.678044 3.644727 2.561343 45 H 4.098931 4.602302 3.784087 2.559282 3.028758 46 H 4.242240 7.414976 6.258875 2.653851 3.060114 47 H 4.428866 8.596079 6.840313 3.882049 2.514177 48 H 3.069536 7.887995 5.750285 3.754834 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470223 0.000000 41 H 8.221517 8.815268 10.099905 7.352044 5.457003 42 H 11.091015 12.233374 13.910213 11.583346 9.503063 43 H 9.723150 11.144941 13.113474 11.541421 9.239372 44 H 6.056340 7.087404 9.032903 8.286869 6.107818 45 H 4.864577 5.513144 7.318956 6.656151 4.598742 46 H 5.799039 6.885497 8.468978 6.399557 4.061865 47 H 5.351720 6.963006 8.869579 7.555354 5.164378 48 H 6.691920 8.110872 9.929648 8.105669 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478703 5.974522 4.513828 0.000000 45 H 4.571392 7.186930 6.069471 1.770137 0.000000 46 H 3.490849 6.387327 6.050779 4.763304 4.411523 47 H 4.893554 6.870219 5.983301 4.909181 4.829087 48 H 3.557941 5.131661 4.545012 4.417847 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522802513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000005 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3247 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2964 2756. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000736 0.000000256 2 9 0.000000288 0.000001099 0.000000656 3 9 -0.000000506 0.000000444 0.000000040 4 8 -0.000000185 0.000000083 -0.000000222 5 7 0.000000870 -0.000000181 0.000000166 6 7 0.000001013 -0.000001096 0.000000122 7 7 0.000000631 -0.000000674 0.000000242 8 7 -0.000000011 -0.000000170 0.000000065 9 7 -0.000000350 -0.000002177 -0.000000998 10 6 0.000000706 -0.000000552 0.000000438 11 6 0.000001132 0.000000486 0.000000704 12 6 0.000000392 0.000000229 0.000000437 13 6 0.000000267 0.000000098 0.000000289 14 6 -0.000000231 0.000000670 0.000000113 15 6 -0.000000574 0.000000769 -0.000000076 16 6 -0.000000514 0.000000541 0.000000004 17 6 0.000000031 0.000000253 -0.000000022 18 6 -0.000000223 -0.000000065 -0.000000089 19 6 -0.000000718 -0.000001578 -0.000001231 20 6 -0.000000243 -0.000000488 -0.000000363 21 6 -0.000000104 -0.000000717 -0.000000330 22 6 -0.000000114 -0.000001105 -0.000000542 23 6 -0.000000194 -0.000001424 -0.000000703 24 6 -0.000000477 -0.000001210 -0.000000636 25 6 -0.000000433 -0.000000726 -0.000000551 26 6 -0.000000015 0.000000604 0.000000308 27 6 -0.000000110 0.000000330 0.000000023 28 6 0.000000047 0.000000551 -0.000000135 29 6 -0.000000141 0.000000966 0.000000475 30 6 0.000000159 0.000001126 0.000000553 31 6 0.000000139 0.000001096 0.000000307 32 1 0.000001010 -0.000001196 0.000000166 33 1 0.000000921 0.000000144 0.000000804 34 1 -0.000000185 -0.000000153 -0.000000176 35 1 -0.000000038 0.000000935 0.000000353 36 1 -0.000000029 0.000000285 0.000000038 37 1 0.000000077 -0.000000502 -0.000000171 38 1 -0.000000059 -0.000001225 -0.000000527 39 1 -0.000000669 -0.000001325 -0.000000934 40 1 -0.000000542 -0.000000609 -0.000000576 41 1 -0.000000270 0.000000039 -0.000000111 42 1 -0.000000035 0.000001098 0.000000400 43 1 0.000000320 0.000001412 0.000000751 44 1 0.000000638 0.000000453 0.000000585 45 1 0.000000502 0.000000062 0.000000426 46 1 -0.000000762 0.000000558 -0.000000257 47 1 -0.000000767 0.000001057 -0.000000069 48 1 -0.000000647 0.000001050 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 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 0.000000489 RMS 0.000000112 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= -1.64D-11 DEPred=-2.08D-11 R= 7.86D-01 Trust test= 7.86D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.55822606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28702 0.71298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 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 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 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 1.56250 0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86276 -0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92680 0.00000 -0.00000 0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89646 0.00000 -0.00000 0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 -0.00000 0.00000 1.91524 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 -0.00000 0.00000 -0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 -0.00000 0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 0.00000 1.92794 A27 1.94767 -0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 -0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 0.00000 1.98331 A40 2.14201 -0.00000 0.00000 -0.00000 0.00000 2.14202 A41 2.15749 0.00000 -0.00000 0.00000 -0.00000 2.15749 A42 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 0.00000 -0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 0.00000 2.24537 A45 1.99024 -0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 -0.00000 0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 -0.00000 0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 -0.00000 0.00000 2.09439 A59 2.09560 0.00000 -0.00000 0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 -0.00000 0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 -0.00000 0.00000 2.06803 A73 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0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000016 0.000004 NO Predicted change in Energy=-5.695006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978070 7.926432 6.673650 2 9 0 -1.989254 10.819226 2.821697 3 9 0 2.367744 9.376063 -0.054746 4 8 0 1.084468 8.418394 4.470007 5 7 0 1.125840 11.197513 5.089246 6 7 0 2.143285 10.918497 5.935536 7 7 0 2.702125 12.623080 4.566776 8 7 0 -0.492353 7.381517 6.489985 9 7 0 3.769318 4.254692 11.990093 10 6 0 3.060302 11.796617 5.583570 11 6 0 1.480217 12.213070 4.284114 12 6 0 -0.101817 10.427948 5.115924 13 6 0 -0.055077 9.191353 4.179725 14 6 0 -1.351195 8.339269 4.373893 15 6 0 -1.368969 7.117940 3.443985 16 6 0 -1.478358 7.879577 5.803359 17 6 0 -2.193858 7.228669 8.034165 18 6 0 -0.874543 7.012728 7.765493 19 6 0 2.985396 4.722495 11.278610 20 6 0 0.121011 6.429807 8.682266 21 6 0 -0.114478 6.371334 10.060179 22 6 0 0.818207 5.810022 10.914151 23 6 0 2.013887 5.301839 10.397244 24 6 0 2.264415 5.361871 9.023767 25 6 0 1.322479 5.922360 8.177978 26 6 0 0.069848 9.649357 2.730014 27 6 0 1.179017 9.294909 1.966263 28 6 0 1.283484 9.734328 0.658424 29 6 0 0.320695 10.524814 0.057917 30 6 0 -0.791105 10.885666 0.808391 31 6 0 -0.892894 10.445731 2.114710 32 1 0 4.018854 11.847998 6.080790 33 1 0 0.825160 12.618365 3.526589 34 1 0 0.912724 7.973409 5.322990 35 1 0 -2.207693 8.974792 4.140693 36 1 0 -2.744124 7.002878 8.934775 37 1 0 -1.027571 6.782098 10.475293 38 1 0 0.628864 5.770800 11.980399 39 1 0 3.191691 4.967687 8.624609 40 1 0 1.511246 5.963540 7.112530 41 1 0 1.954027 8.677461 2.398988 42 1 0 0.441067 10.847327 -0.969028 43 1 0 -1.579569 11.502625 0.394539 44 1 0 -0.929749 11.081043 4.841416 45 1 0 -0.239985 10.104679 6.146913 46 1 0 -0.486848 6.499186 3.616892 47 1 0 -2.259958 6.514114 3.627454 48 1 0 -1.377264 7.427891 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647826 4.234228 4.799721 0.000000 5 N 5.482007 3.871524 5.596487 2.847573 0.000000 6 N 5.977086 5.175300 6.189747 3.085350 1.352498 7 N 7.665640 5.320547 5.658038 4.506169 2.188581 8 N 2.551363 5.245465 7.415651 2.764379 4.375209 9 N 9.342028 12.661506 13.163244 9.005361 10.139646 10 C 7.254553 5.837915 6.174895 4.068947 2.084567 11 C 6.630346 4.014810 5.259470 3.819783 1.343568 12 C 4.117879 2.996498 5.825893 2.421320 1.449167 13 C 4.045192 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875227 2.438842 3.849285 15 C 3.697783 3.804145 5.594933 2.960280 5.057062 16 C 1.734572 4.218158 7.165847 2.938746 4.277909 17 C 1.718390 6.332755 9.531527 4.986591 5.953543 18 C 2.540040 6.338228 8.789421 4.083363 5.355022 19 C 8.187417 11.551478 12.267117 7.976858 9.148335 20 C 3.984813 7.620138 9.490186 4.756665 6.053966 21 C 4.699688 8.700239 10.839813 6.072722 7.038506 22 C 6.072294 9.922791 11.637630 6.957118 7.940354 23 C 6.758201 10.190958 11.223574 6.760834 7.982634 24 C 6.291556 9.292045 9.926924 5.609933 7.129624 25 C 4.977351 7.977256 8.988792 4.476146 6.116059 26 C 5.273571 2.370001 3.620760 2.360572 3.012953 27 C 6.427566 3.618460 2.346089 2.654421 3.657288 28 C 7.590275 4.070328 1.346324 4.037258 4.668827 29 C 7.835903 3.614004 2.350049 4.948423 5.139558 30 C 6.923955 2.343795 3.605861 4.797149 4.700814 31 C 5.610594 1.356957 4.059864 3.683406 3.672646 32 H 8.042830 6.912122 6.817730 4.792435 3.126631 33 H 6.810491 3.413898 5.071297 4.312428 2.133337 34 H 4.118831 4.772486 5.744961 0.977286 3.239584 35 H 2.847528 2.278026 6.220720 3.355049 4.117365 36 H 2.453644 7.245969 10.610123 6.049460 6.881838 37 H 4.423396 8.706364 11.363914 6.572795 7.289895 38 H 6.768922 10.780676 12.683310 7.976423 8.785454 39 H 7.115221 9.734295 9.769538 5.797283 7.455017 40 H 4.919300 7.364947 7.984282 3.631994 5.624651 41 H 6.569807 4.507250 2.584573 2.261055 3.778101 42 H 8.867506 4.502982 2.590871 5.991393 6.106901 43 H 7.360176 2.554598 4.506152 5.763594 5.427025 44 H 4.183811 2.295727 6.144332 3.359273 2.073748 45 H 3.538266 3.824602 6.766957 2.722085 2.044120 46 H 4.193684 4.642446 5.468642 2.623013 5.181010 47 H 3.433604 4.388225 6.570006 3.939716 5.961099 48 H 4.592883 3.472093 4.882123 3.366827 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445699 6.432527 0.000000 9 N 9.149205 11.237190 7.628241 0.000000 10 C 1.317532 1.358382 5.738994 9.921031 0.000000 11 C 2.200630 1.319493 5.665758 11.311847 2.087747 12 C 2.439854 3.603090 3.364715 10.017433 3.477203 13 C 3.301317 4.419130 2.967157 9.999923 4.296948 14 C 4.615467 5.900647 2.476438 10.045393 5.733923 15 C 5.743518 6.938374 3.180573 10.374784 6.788688 16 C 4.729567 6.442545 1.300663 8.885582 5.999244 17 C 6.068763 8.068029 2.302818 7.749411 7.380904 18 C 5.264130 7.382438 1.381664 6.857073 6.567296 19 C 8.224843 10.370545 6.488148 1.157403 9.081976 20 C 5.637594 7.871216 2.467400 5.383585 6.858862 21 C 6.541167 8.786071 3.729550 4.825828 7.717055 22 C 7.255272 9.500320 4.874465 3.505105 8.323545 23 C 7.174290 9.384487 5.086548 2.591375 8.151600 24 C 6.358297 8.531208 4.254268 3.505662 7.339914 25 C 5.537478 7.735880 2.876121 4.827045 6.652659 26 C 4.023087 4.375569 4.426800 11.337440 4.657931 27 C 4.395564 4.489905 5.188315 11.514800 4.783585 28 C 5.476260 5.062869 6.534250 12.830141 5.627360 29 C 6.166297 5.513958 7.205058 13.913456 6.297282 30 C 5.907566 5.417261 6.681978 13.776710 6.202056 31 C 4.903121 4.865967 5.356573 12.553420 5.430068 32 H 2.098292 2.150992 6.361438 9.624989 1.081060 33 H 3.229555 2.145928 6.159719 12.257650 3.146792 34 H 3.250083 5.039172 1.920015 8.151027 4.392825 35 H 5.092197 6.131710 3.316639 10.936960 6.147875 36 H 6.943651 8.962573 3.345271 7.701456 8.240259 37 H 6.911839 9.107045 4.065518 5.629613 8.110798 38 H 8.082860 10.306015 5.830624 3.487281 9.118211 39 H 6.613805 8.678175 4.894423 3.488337 7.476594 40 H 5.131900 7.228314 2.532317 5.640006 6.225920 41 H 4.191090 4.563645 4.939687 10.716598 4.592879 42 H 7.111654 6.237853 8.277681 14.915727 7.120259 43 H 6.701007 6.082424 7.437744 14.683323 6.967128 44 H 3.266046 3.955225 4.073769 10.944582 4.121085 45 H 2.527243 4.182725 2.756266 9.189103 3.751253 46 H 5.641278 6.969498 3.005529 9.657287 6.671796 47 H 6.641866 7.926163 3.474320 10.554188 7.748315 48 H 6.090536 6.952419 4.187090 11.338863 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390988 1.551715 0.000000 14 C 4.799092 2.544432 1.563224 0.000000 15 C 5.897799 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976848 2.526395 1.506938 2.481674 17 C 7.239196 4.809174 4.825269 3.916772 4.665025 18 C 6.686438 4.391019 4.275005 3.672855 4.350972 19 C 10.358439 8.947724 8.922406 8.919764 9.277930 20 C 7.391706 5.362237 5.284886 4.937157 5.489368 21 C 8.368504 6.395462 6.521945 6.142971 6.775337 22 C 9.240924 7.469345 7.586074 7.340189 7.892893 23 C 9.242309 7.658037 7.620136 7.538602 7.942905 24 C 8.367689 6.821688 6.596190 6.599914 6.886162 25 C 7.400006 5.630729 5.345091 5.240328 5.575302 26 C 3.313155 2.515600 1.525463 2.537328 2.998003 27 C 3.738827 3.583948 2.536361 3.621036 3.662662 28 C 4.396419 4.719055 3.806065 4.763657 4.651919 29 C 4.696322 5.076548 4.348405 5.118542 5.091877 30 C 4.359078 4.386282 3.844259 4.417085 4.634226 31 C 3.668986 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464016 5.221946 6.637929 7.639034 33 H 1.080374 2.860629 3.598029 4.874946 5.922474 34 H 4.401822 2.664007 1.930565 2.481928 3.077111 35 H 4.909959 2.738148 2.163834 1.091724 2.153313 36 H 8.162096 5.770313 5.884802 4.952559 5.661543 37 H 8.609016 6.547677 6.810611 6.305283 7.047597 38 H 10.072758 8.327301 8.545085 8.269015 8.869977 39 H 8.617692 7.278222 6.938145 7.076296 7.229251 40 H 6.859849 5.149694 4.633950 4.619285 4.804841 41 H 4.034690 3.830462 2.733424 3.865115 3.816599 42 H 5.526355 6.123500 5.431213 6.168417 6.054688 43 H 4.999582 5.062624 4.689743 5.088637 5.344992 44 H 2.720295 1.089660 2.184905 2.813097 4.225153 45 H 3.297640 1.089280 2.176736 2.737710 4.183424 46 H 6.079721 4.222620 2.784057 2.169344 1.091279 47 H 6.848227 4.710755 3.511996 2.171224 1.091846 48 H 5.884009 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761922 10.288483 6.767380 27 C 4.877306 7.243278 6.561748 10.530422 7.377865 28 C 6.126845 8.530638 7.910412 11.866058 8.755184 29 C 6.576015 8.989331 8.553951 12.910131 9.549260 30 C 5.870145 8.219073 7.962907 12.722898 9.093105 31 C 4.531450 6.861628 6.611898 11.479269 7.764563 32 H 6.785622 7.984464 7.082612 8.880212 7.163634 33 H 5.739859 7.647322 7.230523 11.274095 8.085486 34 H 2.440662 4.189983 3.175382 7.094633 3.780774 35 H 2.120350 4.267114 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784555 4.022158 2.686846 4.590156 2.148075 41 H 4.899758 7.145570 6.290590 9.775130 6.920368 42 H 7.639173 10.054601 9.629478 13.928095 10.619059 43 H 6.510918 8.775416 8.659515 13.611468 9.864678 44 H 3.387579 5.160659 5.010436 9.858852 6.122926 45 H 2.569567 3.956106 3.547200 8.105880 4.479176 46 H 2.769334 4.791485 4.198205 8.597385 5.102188 47 H 2.685135 4.464757 4.392193 9.447953 5.588134 48 H 3.436934 5.698759 5.407209 10.257772 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031857 9.070868 9.025886 7.925276 6.718623 27 C 8.702408 9.609335 9.366059 8.152009 7.069658 28 C 10.082511 10.990751 10.724974 9.489973 8.430677 29 C 10.839097 11.846290 11.706752 10.527131 9.387307 30 C 10.316618 11.422716 11.445227 10.360547 9.133042 31 C 8.963097 10.091968 10.173955 9.140531 7.882384 32 H 7.931823 8.370345 8.093446 7.335463 6.839724 33 H 9.088240 10.046375 10.106954 9.216677 8.168184 34 H 5.105169 5.995853 5.839341 4.726833 3.539160 35 H 6.797048 8.065456 8.393852 7.543035 6.170828 36 H 2.929235 4.246297 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263824 9.056506 8.681619 7.414660 6.433208 42 H 11.915811 12.912267 12.744346 11.544297 10.425925 43 H 11.040889 12.199069 12.305153 11.267149 10.007155 44 H 7.076829 8.229042 8.539990 7.771980 6.543484 45 H 5.409923 6.503108 6.797980 6.086258 4.904927 46 H 6.455305 7.445006 7.325332 6.172296 4.940637 47 H 6.782582 7.941460 8.097247 7.135672 5.821622 48 H 7.837345 8.942423 8.944950 7.838020 6.554878 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626400 5.613580 6.430545 7.190424 7.201388 33 H 3.165444 3.688522 4.093177 4.082784 3.605989 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762652 4.037379 4.989129 5.046224 4.094191 36 H 7.308992 8.318931 9.601064 10.029744 9.215664 37 H 8.331558 9.142584 10.508451 11.151119 10.504484 38 H 10.046160 10.630378 12.013543 12.839049 12.368991 39 H 8.149245 8.192026 9.477459 10.607191 10.581986 40 H 5.905025 6.139419 7.478383 8.484704 8.322879 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987941 4.920311 4.975425 4.040134 45 H 3.460999 4.488556 5.708032 6.129172 5.423421 46 H 3.319644 3.649075 4.727870 5.433609 5.217419 47 H 4.007885 4.724291 5.633906 5.957104 5.405101 48 H 2.671975 3.194761 3.927395 4.236596 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466948 0.000000 33 H 3.108930 4.161381 0.000000 34 H 4.434602 5.023420 4.980998 0.000000 35 H 2.827890 7.126653 4.780266 3.483906 0.000000 36 H 7.860889 8.795356 8.574495 5.230627 5.211471 37 H 9.129057 8.392937 9.261701 5.632955 6.806449 38 H 11.022819 9.123034 10.880927 7.018059 8.931552 39 H 9.437775 7.381998 9.493322 5.012858 8.081816 40 H 7.130788 6.479154 7.590546 2.756856 5.632936 41 H 3.363414 5.279345 4.251652 3.182733 4.521267 42 H 3.383811 7.968805 4.847131 6.933352 6.052402 43 H 2.132495 7.987182 4.103332 6.554122 4.562691 44 H 2.799982 5.158773 2.678028 3.644723 2.561337 45 H 4.098934 4.602309 3.784078 2.559277 3.028769 46 H 4.242245 7.414981 6.258903 2.653848 3.060114 47 H 4.428868 8.596084 6.840322 3.882048 2.514176 48 H 3.069540 7.887986 5.750304 3.754830 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815272 10.099910 7.352048 5.457006 42 H 11.091013 12.233375 13.910214 11.583349 9.503065 43 H 9.723145 11.144939 13.113472 11.541421 9.239373 44 H 6.056317 7.087388 9.032886 8.286854 6.107803 45 H 4.864572 5.513140 7.318946 6.656130 4.598723 46 H 5.799042 6.885498 8.468980 6.399561 4.061870 47 H 5.351725 6.963008 8.869583 7.555360 5.164384 48 H 6.691923 8.110873 9.929650 8.105671 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478707 5.974531 4.513835 0.000000 45 H 4.571387 7.186931 6.069476 1.770137 0.000000 46 H 3.490851 6.387333 6.050785 4.763300 4.411522 47 H 4.893554 6.870220 5.983303 4.909175 4.829091 48 H 3.557938 5.131663 4.545017 4.417846 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519719485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000000 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1364 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 565. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000020 0.000000697 0.000000216 2 9 0.000000335 0.000001115 0.000000644 3 9 -0.000000366 0.000000411 -0.000000075 4 8 -0.000000154 -0.000000006 -0.000000088 5 7 0.000000650 -0.000000310 0.000000438 6 7 0.000000589 -0.000000410 0.000000223 7 7 0.000001223 -0.000000550 0.000000441 8 7 -0.000000205 0.000000070 -0.000000125 9 7 -0.000000456 -0.000002116 -0.000001113 10 6 0.000000906 -0.000000751 0.000000279 11 6 0.000000904 -0.000000164 0.000000580 12 6 0.000000550 0.000000190 0.000000389 13 6 0.000000029 0.000000410 0.000000127 14 6 -0.000000179 0.000000664 0.000000177 15 6 -0.000000598 0.000000823 -0.000000057 16 6 -0.000000181 0.000000433 0.000000111 17 6 -0.000000126 0.000000235 0.000000060 18 6 -0.000000129 -0.000000048 -0.000000221 19 6 -0.000000488 -0.000001724 -0.000001016 20 6 -0.000000228 -0.000000514 -0.000000313 21 6 -0.000000098 -0.000000695 -0.000000287 22 6 -0.000000102 -0.000001121 -0.000000549 23 6 -0.000000347 -0.000001344 -0.000000719 24 6 -0.000000498 -0.000001171 -0.000000720 25 6 -0.000000389 -0.000000771 -0.000000590 26 6 0.000000064 0.000000516 0.000000219 27 6 -0.000000223 0.000000402 0.000000075 28 6 -0.000000174 0.000000568 0.000000136 29 6 -0.000000022 0.000000947 0.000000340 30 6 0.000000125 0.000001140 0.000000532 31 6 0.000000210 0.000000904 0.000000527 32 1 0.000000979 -0.000001125 0.000000181 33 1 0.000000900 0.000000215 0.000000599 34 1 -0.000000158 -0.000000140 -0.000000164 35 1 -0.000000018 0.000000923 0.000000355 36 1 -0.000000040 0.000000234 0.000000078 37 1 0.000000053 -0.000000496 -0.000000167 38 1 -0.000000061 -0.000001231 -0.000000529 39 1 -0.000000648 -0.000001342 -0.000000941 40 1 -0.000000542 -0.000000605 -0.000000581 41 1 -0.000000290 0.000000096 -0.000000151 42 1 -0.000000056 0.000001104 0.000000391 43 1 0.000000269 0.000001429 0.000000725 44 1 0.000000652 0.000000461 0.000000598 45 1 0.000000532 0.000000038 0.000000310 46 1 -0.000000775 0.000000555 -0.000000273 47 1 -0.000000760 0.000001038 -0.000000074 48 1 -0.000000639 0.000001014 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 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 0.000000188 RMS 0.000000043 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -5.59D-11 DEPred=-5.70D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.49916296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72859 0.27141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 -0.00000 0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 0.00000 -0.00000 0.00000 0.00000 2.00638 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 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 0.00000 1.89646 A21 1.91524 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.864717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978073 7.926425 6.673648 2 9 0 -1.989256 10.819227 2.821696 3 9 0 2.367743 9.376062 -0.054746 4 8 0 1.084466 8.418395 4.470007 5 7 0 1.125841 11.197511 5.089249 6 7 0 2.143280 10.918496 5.935546 7 7 0 2.702134 12.623067 4.566780 8 7 0 -0.492354 7.381518 6.489984 9 7 0 3.769323 4.254701 11.990092 10 6 0 3.060302 11.796609 5.583581 11 6 0 1.480227 12.213062 4.284114 12 6 0 -0.101819 10.427949 5.115924 13 6 0 -0.055079 9.191354 4.179725 14 6 0 -1.351197 8.339270 4.373893 15 6 0 -1.368973 7.117942 3.443984 16 6 0 -1.478359 7.879577 5.803358 17 6 0 -2.193859 7.228664 8.034163 18 6 0 -0.874543 7.012727 7.765492 19 6 0 2.985400 4.722502 11.278609 20 6 0 0.121012 6.429808 8.682265 21 6 0 -0.114477 6.371335 10.060178 22 6 0 0.818209 5.810025 10.914150 23 6 0 2.013890 5.301844 10.397243 24 6 0 2.264418 5.361876 9.023766 25 6 0 1.322480 5.922364 8.177976 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179016 9.294909 1.966263 28 6 0 1.283482 9.734328 0.658424 29 6 0 0.320695 10.524814 0.057917 30 6 0 -0.791106 10.885667 0.808390 31 6 0 -0.892896 10.445732 2.114710 32 1 0 4.018851 11.847989 6.080806 33 1 0 0.825175 12.618354 3.526582 34 1 0 0.912722 7.973410 5.322990 35 1 0 -2.207696 8.974793 4.140693 36 1 0 -2.744125 7.002870 8.934773 37 1 0 -1.027571 6.782097 10.475291 38 1 0 0.628866 5.770802 11.980398 39 1 0 3.191695 4.967695 8.624608 40 1 0 1.511247 5.963544 7.112529 41 1 0 1.954025 8.677461 2.398988 42 1 0 0.441067 10.847327 -0.969029 43 1 0 -1.579570 11.502626 0.394538 44 1 0 -0.929748 11.081046 4.841413 45 1 0 -0.239990 10.104680 6.146912 46 1 0 -0.486852 6.499188 3.616889 47 1 0 -2.259961 6.514115 3.627453 48 1 0 -1.377268 7.427894 2.397734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917682 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647827 4.234228 4.799720 0.000000 5 N 5.482010 3.871527 5.596488 2.847570 0.000000 6 N 5.977084 5.175304 6.189756 3.085352 1.352498 7 N 7.665644 5.320554 5.658035 4.506161 2.188581 8 N 2.551363 5.245465 7.415650 2.764378 4.375205 9 N 9.342028 12.661505 13.163240 9.005359 10.139637 10 C 7.254553 5.837921 6.174902 4.068944 2.084567 11 C 6.630351 4.014816 5.259463 3.819775 1.343568 12 C 4.117883 2.996498 5.825893 2.421320 1.449167 13 C 4.045193 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875227 2.438842 3.849284 15 C 3.697781 3.804144 5.594932 2.960281 5.057062 16 C 1.734572 4.218160 7.165847 2.938746 4.277908 17 C 1.718390 6.332758 9.531526 4.986591 5.953543 18 C 2.540040 6.338229 8.789419 4.083362 5.355019 19 C 8.187416 11.551477 12.267112 7.976856 9.148326 20 C 3.984813 7.620138 9.490183 4.756663 6.053960 21 C 4.699688 8.700239 10.839810 6.072720 7.038501 22 C 6.072294 9.922791 11.637627 6.957116 7.940347 23 C 6.758201 10.190957 11.223570 6.760832 7.982626 24 C 6.291556 9.292045 9.926920 5.609930 7.129615 25 C 4.977351 7.977256 8.988789 4.476144 6.116051 26 C 5.273572 2.370001 3.620760 2.360571 3.012955 27 C 6.427566 3.618461 2.346089 2.654421 3.657289 28 C 7.590276 4.070328 1.346324 4.037258 4.668829 29 C 7.835904 3.614004 2.350049 4.948422 5.139560 30 C 6.923958 2.343795 3.605861 4.797149 4.700817 31 C 5.610596 1.356957 4.059864 3.683406 3.672649 32 H 8.042828 6.912128 6.817741 4.792433 3.126631 33 H 6.810501 3.413905 5.071280 4.312417 2.133337 34 H 4.118831 4.772486 5.744960 0.977286 3.239580 35 H 2.847528 2.278027 6.220721 3.355049 4.117365 36 H 2.453644 7.245973 10.610122 6.049459 6.881838 37 H 4.423397 8.706365 11.363912 6.572794 7.289891 38 H 6.768922 10.780676 12.683307 7.976421 8.785447 39 H 7.115221 9.734294 9.769534 5.797280 7.455007 40 H 4.919300 7.364946 7.984278 3.631991 5.624643 41 H 6.569807 4.507250 2.584573 2.261054 3.778100 42 H 8.867508 4.502982 2.590871 5.991392 6.106904 43 H 7.360180 2.554598 4.506152 5.763593 5.427029 44 H 4.183820 2.295728 6.144330 3.359273 2.073749 45 H 3.538268 3.824601 6.766958 2.722086 2.044119 46 H 4.193682 4.642444 5.468639 2.623014 5.181009 47 H 3.433600 4.388224 6.570006 3.939717 5.961098 48 H 4.592880 3.472091 4.882123 3.366829 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445692 6.432520 0.000000 9 N 9.149191 11.237171 7.628241 0.000000 10 C 1.317532 1.358382 5.738986 9.921011 0.000000 11 C 2.200630 1.319493 5.665753 11.311833 2.087747 12 C 2.439853 3.603090 3.364714 10.017430 3.477203 13 C 3.301319 4.419128 2.967156 9.999921 4.296948 14 C 4.615467 5.900645 2.476438 10.045393 5.733922 15 C 5.743519 6.938371 3.180574 10.374786 6.788688 16 C 4.729564 6.442543 1.300663 8.885582 5.999241 17 C 6.068758 8.068029 2.302818 7.749411 7.380900 18 C 5.264123 7.382432 1.381664 6.857073 6.567288 19 C 8.224829 10.370526 6.488147 1.157403 9.081957 20 C 5.637584 7.871206 2.467400 5.383584 6.858850 21 C 6.541156 8.786062 3.729550 4.825828 7.717042 22 C 7.255259 9.500307 4.874465 3.505104 8.323529 23 C 7.174277 9.384471 5.086548 2.591374 8.151582 24 C 6.358285 8.531191 4.254268 3.505662 7.339897 25 C 5.537467 7.735866 2.876121 4.827045 6.652644 26 C 4.023093 4.375568 4.426799 11.337438 4.657935 27 C 4.395572 4.489902 5.188314 11.514796 4.783590 28 C 5.476269 5.062868 6.534249 12.830137 5.627367 29 C 6.166306 5.513960 7.205057 13.913452 6.297291 30 C 5.907573 5.417266 6.681978 13.776707 6.202064 31 C 4.903127 4.865971 5.356573 12.553418 5.430074 32 H 2.098292 2.150992 6.361428 9.624965 1.081060 33 H 3.229555 2.145928 6.159715 12.257638 3.146792 34 H 3.250081 5.039163 1.920013 8.151025 4.392819 35 H 5.092196 6.131711 3.316638 10.936959 6.147875 36 H 6.943645 8.962573 3.345271 7.701456 8.240254 37 H 6.911829 9.107038 4.065518 5.629613 8.110787 38 H 8.082847 10.306004 5.830624 3.487281 9.118195 39 H 6.613793 8.678155 4.894423 3.488337 7.476576 40 H 5.131890 7.228299 2.532317 5.640006 6.225905 41 H 4.191097 4.563638 4.939685 10.716594 4.592882 42 H 7.111663 6.237856 8.277680 14.915723 7.120268 43 H 6.701014 6.082431 7.437744 14.683321 6.967137 44 H 3.266045 3.955227 4.073771 10.944581 4.121085 45 H 2.527241 4.182725 2.756265 9.189102 3.751252 46 H 5.641280 6.969492 3.005531 9.657291 6.671795 47 H 6.641866 7.926160 3.474321 10.554191 7.748314 48 H 6.090540 6.952418 4.187092 11.338866 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897796 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976849 2.526395 1.506938 2.481673 17 C 7.239199 4.809177 4.825269 3.916772 4.665023 18 C 6.686435 4.391020 4.275004 3.672855 4.350973 19 C 10.358426 8.947722 8.922404 8.919764 9.277933 20 C 7.391700 5.362236 5.284885 4.937157 5.489369 21 C 8.368499 6.395461 6.521944 6.142970 6.775338 22 C 9.240916 7.469344 7.586072 7.340189 7.892895 23 C 9.242298 7.658035 7.620134 7.538602 7.942908 24 C 8.367676 6.821686 6.596188 6.599915 6.886165 25 C 7.399995 5.630728 5.345090 5.240329 5.575304 26 C 3.313152 2.515600 1.525463 2.537328 2.998003 27 C 3.738820 3.583948 2.536361 3.621036 3.662662 28 C 4.396414 4.719055 3.806065 4.763657 4.651918 29 C 4.696321 5.076548 4.348405 5.118542 5.091876 30 C 4.359080 4.386282 3.844260 4.417086 4.634225 31 C 3.668988 3.103773 2.557282 3.122680 3.614942 32 H 3.131453 4.464016 5.221947 6.637928 7.639034 33 H 1.080374 2.860630 3.598024 4.874945 5.922470 34 H 4.401814 2.664006 1.930565 2.481929 3.077113 35 H 4.909961 2.738148 2.163835 1.091724 2.153313 36 H 8.162100 5.770317 5.884803 4.952559 5.661541 37 H 8.609013 6.547677 6.810610 6.305283 7.047598 38 H 10.072751 8.327299 8.545083 8.269014 8.869978 39 H 8.617677 7.278219 6.938143 7.076297 7.229255 40 H 6.859837 5.149692 4.633948 4.619285 4.804844 41 H 4.034681 3.830462 2.733424 3.865115 3.816599 42 H 5.526354 6.123500 5.431213 6.168417 6.054687 43 H 4.999587 5.062624 4.689743 5.088638 5.344991 44 H 2.720298 1.089660 2.184906 2.813099 4.225154 45 H 3.297641 1.089280 2.176736 2.737709 4.183423 46 H 6.079715 4.222620 2.784056 2.169344 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884007 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452127 2.418944 25 C 4.161033 3.753897 2.487157 3.717376 1.398332 26 C 3.869692 6.254448 5.761921 10.288481 6.767379 27 C 4.877306 7.243277 6.561746 10.530418 7.377863 28 C 6.126845 8.530638 7.910411 11.866054 8.755182 29 C 6.576015 8.989332 8.553950 12.910128 9.549258 30 C 5.870145 8.219074 7.962907 12.722895 9.093104 31 C 4.531451 6.861630 6.611898 11.479267 7.764563 32 H 6.785618 7.984456 7.082601 8.880188 7.163619 33 H 5.739860 7.647328 7.230523 11.274084 8.085482 34 H 2.440661 4.189982 3.175381 7.094631 3.780772 35 H 2.120350 4.267114 4.331993 9.797961 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820231 2.742035 2.723898 4.581613 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784555 4.022157 2.686846 4.590155 2.148075 41 H 4.899757 7.145568 6.290588 9.775126 6.920365 42 H 7.639173 10.054602 9.629477 13.928091 10.619057 43 H 6.510919 8.775419 8.659516 13.611466 9.864678 44 H 3.387583 5.160666 5.010439 9.858851 6.122929 45 H 2.569567 3.956108 3.547201 8.105880 4.479177 46 H 2.769334 4.791484 4.198206 8.597389 5.102191 47 H 2.685135 4.464755 4.392193 9.447956 5.588136 48 H 3.436934 5.698758 5.407210 10.257775 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031856 9.070866 9.025884 7.925274 6.718622 27 C 8.702406 9.609333 9.366056 8.152006 7.069656 28 C 10.082509 10.990748 10.724971 9.489969 8.430674 29 C 10.839095 11.846289 11.706750 10.527129 9.387305 30 C 10.316617 11.422715 11.445225 10.360545 9.133041 31 C 8.963097 10.091967 10.173954 9.140529 7.882383 32 H 7.931806 8.370325 8.093424 7.335442 6.839706 33 H 9.088238 10.046370 10.106946 9.216666 8.168174 34 H 5.105167 5.995851 5.839339 4.726831 3.539158 35 H 6.797047 8.065455 8.393852 7.543034 6.170828 36 H 2.929236 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263821 9.056503 8.681616 7.414656 6.433204 42 H 11.915810 12.912265 12.744343 11.544294 10.425922 43 H 11.040889 12.199069 12.305151 11.267148 10.007154 44 H 7.076832 8.229043 8.539990 7.771980 6.543485 45 H 5.409923 6.503107 6.797979 6.086258 4.904927 46 H 6.455307 7.445008 7.325336 6.172300 4.940641 47 H 6.782583 7.941462 8.097250 7.135675 5.821625 48 H 7.837347 8.942424 8.944953 7.838023 6.554881 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626405 5.613587 6.430555 7.190435 7.201397 33 H 3.165436 3.688508 4.093163 4.082774 3.605986 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308993 8.318931 9.601064 10.029745 9.215666 37 H 8.331557 9.142582 10.508450 11.151118 10.504484 38 H 10.046159 10.630376 12.013540 12.839048 12.368990 39 H 8.149242 8.192022 9.477455 10.607187 10.581983 40 H 5.905023 6.139416 7.478380 8.484701 8.322878 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920309 4.975423 4.040132 45 H 3.460999 4.488556 5.708032 6.129171 5.423420 46 H 3.319643 3.649073 4.727867 5.433606 5.217416 47 H 4.007885 4.724291 5.633906 5.957103 5.405101 48 H 2.671975 3.194761 3.927395 4.236595 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466955 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023414 4.980989 0.000000 35 H 2.827892 7.126653 4.780270 3.483906 0.000000 36 H 7.860891 8.795349 8.574503 5.230626 5.211471 37 H 9.129057 8.392922 9.261702 5.632954 6.806449 38 H 11.022818 9.123014 10.880924 7.018058 8.931551 39 H 9.437773 7.381976 9.493307 5.012856 8.081816 40 H 7.130786 6.479138 7.590534 2.756854 5.632936 41 H 3.363414 5.279351 4.251636 3.182733 4.521267 42 H 3.383811 7.968817 4.847122 6.933351 6.052403 43 H 2.132495 7.987192 4.103333 6.554122 4.562692 44 H 2.799981 5.158773 2.678032 3.644724 2.561339 45 H 4.098934 4.602307 3.784080 2.559278 3.028766 46 H 4.242243 7.414980 6.258895 2.653850 3.060114 47 H 4.428868 8.596083 6.840320 3.882049 2.514176 48 H 3.069539 7.887989 5.750299 3.754832 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950948 2.470223 0.000000 41 H 8.221517 8.815270 10.099907 7.352043 5.457002 42 H 11.091014 12.233375 13.910213 11.583346 9.503063 43 H 9.723147 11.144940 13.113471 11.541419 9.239371 44 H 6.056325 7.087391 9.032888 8.286852 6.107803 45 H 4.864575 5.513140 7.318945 6.656129 4.598723 46 H 5.799041 6.885499 8.468982 6.399565 4.061874 47 H 5.351723 6.963009 8.869584 7.555365 5.164388 48 H 6.691922 8.110874 9.929651 8.105675 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974529 4.513834 0.000000 45 H 4.571388 7.186931 6.069475 1.770137 0.000000 46 H 3.490850 6.387330 6.050782 4.763301 4.411523 47 H 4.893554 6.870220 5.983303 4.909177 4.829090 48 H 3.557939 5.131662 4.545015 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521714836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2410 2207. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000737 0.000000239 2 9 0.000000341 0.000001114 0.000000669 3 9 -0.000000339 0.000000409 -0.000000098 4 8 -0.000000183 -0.000000022 -0.000000067 5 7 0.000000674 -0.000000323 0.000000623 6 7 0.000000631 -0.000000589 -0.000000169 7 7 0.000001243 -0.000000320 0.000000678 8 7 -0.000000296 0.000000043 -0.000000193 9 7 -0.000000417 -0.000002172 -0.000001061 10 6 0.000000945 -0.000000780 0.000000259 11 6 0.000000769 -0.000000272 0.000000582 12 6 0.000000595 0.000000240 0.000000394 13 6 0.000000041 0.000000439 0.000000097 14 6 -0.000000184 0.000000609 0.000000177 15 6 -0.000000583 0.000000851 -0.000000065 16 6 -0.000000063 0.000000447 0.000000143 17 6 -0.000000161 0.000000288 0.000000118 18 6 -0.000000117 -0.000000047 -0.000000282 19 6 -0.000000672 -0.000001592 -0.000001195 20 6 -0.000000228 -0.000000512 -0.000000332 21 6 -0.000000084 -0.000000695 -0.000000222 22 6 0.000000029 -0.000001182 -0.000000594 23 6 -0.000000305 -0.000001380 -0.000000670 24 6 -0.000000522 -0.000001182 -0.000000575 25 6 -0.000000339 -0.000000793 -0.000000596 26 6 0.000000035 0.000000531 0.000000200 27 6 -0.000000244 0.000000426 0.000000066 28 6 -0.000000208 0.000000564 0.000000187 29 6 -0.000000006 0.000000953 0.000000320 30 6 0.000000119 0.000001149 0.000000526 31 6 0.000000258 0.000000832 0.000000551 32 1 0.000000993 -0.000001127 0.000000164 33 1 0.000000854 0.000000272 0.000000606 34 1 -0.000000158 -0.000000151 -0.000000149 35 1 -0.000000010 0.000000922 0.000000348 36 1 -0.000000053 0.000000239 0.000000095 37 1 0.000000037 -0.000000487 -0.000000165 38 1 -0.000000074 -0.000001221 -0.000000553 39 1 -0.000000674 -0.000001344 -0.000000953 40 1 -0.000000550 -0.000000607 -0.000000593 41 1 -0.000000295 0.000000104 -0.000000168 42 1 -0.000000058 0.000001107 0.000000387 43 1 0.000000263 0.000001434 0.000000720 44 1 0.000000645 0.000000440 0.000000601 45 1 0.000000522 0.000000051 0.000000299 46 1 -0.000000778 0.000000552 -0.000000273 47 1 -0.000000762 0.000001037 -0.000000075 48 1 -0.000000635 0.000001006 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002172 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 0.000000277 RMS 0.000000065 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -8.64D-12 DEPred=-5.86D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.71478786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 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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 0.000175 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.929074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926464 6.673661 2 9 0 -1.989247 10.819220 2.821699 3 9 0 2.367752 9.376061 -0.054745 4 8 0 1.084477 8.418390 4.470008 5 7 0 1.125838 11.197526 5.089232 6 7 0 2.143312 10.918505 5.935483 7 7 0 2.702077 12.623142 4.566761 8 7 0 -0.492350 7.381510 6.489987 9 7 0 3.769293 4.254645 11.990094 10 6 0 3.060300 11.796655 5.583520 11 6 0 1.480170 12.213116 4.284122 12 6 0 -0.101808 10.427944 5.115927 13 6 0 -0.055067 9.191350 4.179727 14 6 0 -1.351185 8.339265 4.373895 15 6 0 -1.368955 7.117931 3.443993 16 6 0 -1.478351 7.879581 5.803363 17 6 0 -2.193850 7.228698 8.034176 18 6 0 -0.874540 7.012735 7.765499 19 6 0 2.985376 4.722458 11.278612 20 6 0 0.121009 6.429803 8.682271 21 6 0 -0.114479 6.371332 10.060185 22 6 0 0.818200 5.810009 10.914155 23 6 0 2.013874 5.301813 10.397247 24 6 0 2.264403 5.361844 9.023770 25 6 0 1.322471 5.922344 8.177982 26 6 0 0.069857 9.649354 2.730016 27 6 0 1.179027 9.294907 1.966265 28 6 0 1.283491 9.734325 0.658425 29 6 0 0.320701 10.524807 0.057918 30 6 0 -0.791100 10.885658 0.808391 31 6 0 -0.892887 10.445725 2.114712 32 1 0 4.018866 11.848040 6.080714 33 1 0 0.825083 12.618420 3.526628 34 1 0 0.912732 7.973402 5.322990 35 1 0 -2.207684 8.974785 4.140688 36 1 0 -2.744116 7.002921 8.934790 37 1 0 -1.027568 6.782104 10.475299 38 1 0 0.628857 5.770788 11.980403 39 1 0 3.191674 4.967651 8.624611 40 1 0 1.511238 5.963523 7.112534 41 1 0 1.954038 8.677462 2.398990 42 1 0 0.441071 10.847318 -0.969029 43 1 0 -1.579566 11.502615 0.394539 44 1 0 -0.929751 11.081029 4.841429 45 1 0 -0.239961 10.104673 6.146917 46 1 0 -0.486835 6.499178 3.616906 47 1 0 -2.259944 6.514106 3.627460 48 1 0 -1.377244 7.427878 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917662 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.481991 3.871508 5.596480 2.847586 0.000000 6 N 5.977094 5.175284 6.189696 3.085340 1.352497 7 N 7.665622 5.320517 5.658058 4.506210 2.188581 8 N 2.551363 5.245464 7.415655 2.764384 4.375229 9 N 9.342027 12.661513 13.163258 9.005371 10.139692 10 C 7.254555 5.837890 6.174862 4.068963 2.084567 11 C 6.630316 4.014784 5.259510 3.819826 1.343569 12 C 4.117858 2.996499 5.825894 2.421320 1.449167 13 C 4.045184 2.869713 4.882103 1.407228 2.499296 14 C 2.847112 2.994430 5.875227 2.438842 3.849286 15 C 3.697796 3.804149 5.594935 2.960275 5.057064 16 C 1.734572 4.218153 7.165849 2.938747 4.277913 17 C 1.718390 6.332743 9.531528 4.986591 5.953539 18 C 2.540040 6.338223 8.789425 4.083366 5.355035 19 C 8.187416 11.551483 12.267129 7.976867 9.148378 20 C 3.984813 7.620136 9.490192 4.756670 6.053990 21 C 4.699688 8.700238 10.839819 6.072727 7.038530 22 C 6.072294 9.922792 11.637638 6.957125 7.940385 23 C 6.758201 10.190961 11.223585 6.760842 7.982673 24 C 6.291557 9.292049 9.926936 5.609942 7.129664 25 C 4.977352 7.977258 8.988802 4.476154 6.116092 26 C 5.273564 2.370001 3.620760 2.360572 3.012944 27 C 6.427563 3.618460 2.346089 2.654421 3.657282 28 C 7.590272 4.070328 1.346323 4.037258 4.668818 29 C 7.835895 3.614004 2.350049 4.948423 5.139544 30 C 6.923944 2.343796 3.605861 4.797149 4.700798 31 C 5.610582 1.356958 4.059864 3.683406 3.672632 32 H 8.042842 6.912096 6.817676 4.792443 3.126630 33 H 6.810445 3.413869 5.071386 4.312483 2.133337 34 H 4.118831 4.772486 5.744960 0.977286 3.239603 35 H 2.847526 2.278023 6.220715 3.355048 4.117363 36 H 2.453644 7.245954 10.610124 6.049459 6.881829 37 H 4.423395 8.706361 11.363918 6.572799 7.289913 38 H 6.768921 10.780677 12.683318 7.976429 8.785484 39 H 7.115222 9.734300 9.769552 5.797293 7.455061 40 H 4.919301 7.364948 7.984292 3.632002 5.624684 41 H 6.569808 4.507250 2.584573 2.261055 3.778100 42 H 8.867499 4.502982 2.590871 5.991393 6.106887 43 H 7.360163 2.554598 4.506152 5.763594 5.427009 44 H 4.183769 2.295732 6.144344 3.359273 2.073746 45 H 3.538253 3.824612 6.766953 2.722078 2.044121 46 H 4.193696 4.642451 5.468651 2.623009 5.181016 47 H 3.433625 4.388226 6.570007 3.939713 5.961101 48 H 4.592895 3.472101 4.882121 3.366819 5.264958 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445732 6.432564 0.000000 9 N 9.149271 11.237285 7.628241 0.000000 10 C 1.317532 1.358382 5.739035 9.921128 0.000000 11 C 2.200629 1.319493 5.665783 11.311912 2.087746 12 C 2.439854 3.603089 3.364718 10.017446 3.477203 13 C 3.301306 4.419144 2.967160 9.999931 4.296948 14 C 4.615469 5.900656 2.476437 10.045393 5.733929 15 C 5.743510 6.938390 3.180565 10.374770 6.788691 16 C 4.729584 6.442557 1.300663 8.885582 5.999263 17 C 6.068786 8.068030 2.302818 7.749410 7.380924 18 C 5.264165 7.382465 1.381664 6.857072 6.567335 19 C 8.224907 10.370632 6.488148 1.157403 9.082067 20 C 5.637642 7.871263 2.467401 5.383584 6.858921 21 C 6.541221 8.786115 3.729551 4.825827 7.717116 22 C 7.255331 9.500379 4.874466 3.505104 8.323618 23 C 7.174351 9.384564 5.086549 2.591374 8.151684 24 C 6.358354 8.531292 4.254268 3.505661 7.339998 25 C 5.537527 7.735950 2.876120 4.827044 6.652729 26 C 4.023057 4.375572 4.426803 11.337449 4.657911 27 C 4.395522 4.489923 5.188319 11.514811 4.783562 28 C 5.476214 5.062878 6.534253 12.830153 5.627327 29 C 6.166254 5.513949 7.205060 13.913467 6.297244 30 C 5.907531 5.417239 6.681979 13.776719 6.202020 31 C 4.903093 4.865949 5.356574 12.553429 5.430039 32 H 2.098292 2.150992 6.361484 9.625109 1.081060 33 H 3.229555 2.145928 6.159737 12.257707 3.146792 34 H 3.250093 5.039218 1.920020 8.151035 4.392856 35 H 5.092201 6.131705 3.316640 10.936962 6.147875 36 H 6.943673 8.962566 3.345271 7.701455 8.240276 37 H 6.911890 9.107074 4.065520 5.629612 8.110850 38 H 8.082922 10.306071 5.830626 3.487280 9.118284 39 H 6.613860 8.678272 4.894422 3.488337 7.476684 40 H 5.131941 7.228387 2.532314 5.640006 6.225986 41 H 4.191048 4.563681 4.939693 10.716610 4.592865 42 H 7.111609 6.237841 8.277682 14.915739 7.120217 43 H 6.700975 6.082391 7.437744 14.683332 6.967089 44 H 3.266051 3.955216 4.073759 10.944586 4.121083 45 H 2.527255 4.182723 2.756269 9.189106 3.751258 46 H 5.641270 6.969527 3.005517 9.657268 6.671806 47 H 6.641865 7.926176 3.474312 10.554171 7.748322 48 H 6.090518 6.952429 4.187083 11.338848 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.391006 1.551715 0.000000 14 C 4.799099 2.544432 1.563225 0.000000 15 C 5.897816 3.918827 2.562551 1.535152 0.000000 16 C 5.462643 2.976842 2.526394 1.506937 2.481674 17 C 7.239182 4.809157 4.825264 3.916772 4.665030 18 C 6.686450 4.391014 4.275004 3.672854 4.350969 19 C 10.358498 8.947735 8.922413 8.919763 9.277917 20 C 7.391735 5.362237 5.284889 4.937156 5.489361 21 C 8.368527 6.395463 6.521948 6.142971 6.775331 22 C 9.240959 7.469350 7.586078 7.340189 7.892885 23 C 9.242361 7.658046 7.620142 7.538601 7.942894 24 C 8.367748 6.821698 6.596197 6.599913 6.886149 25 C 7.400056 5.630735 5.345096 5.240327 5.575290 26 C 3.313172 2.515600 1.525463 2.537328 2.998006 27 C 3.738862 3.583948 2.536361 3.621037 3.662665 28 C 4.396449 4.719055 3.806065 4.763657 4.651921 29 C 4.696334 5.076549 4.348405 5.118540 5.091880 30 C 4.359073 4.386284 3.844259 4.417084 4.634229 31 C 3.668980 3.103774 2.557281 3.122678 3.614947 32 H 3.131453 4.464017 5.221943 6.637935 7.639034 33 H 1.080374 2.860627 3.598057 4.874954 5.922500 34 H 4.401864 2.664009 1.930565 2.481927 3.077102 35 H 4.909952 2.738152 2.163835 1.091724 2.153313 36 H 8.162074 5.770294 5.884796 4.952559 5.661551 37 H 8.609025 6.547675 6.810613 6.305285 7.047595 38 H 10.072789 8.327305 8.545089 8.269015 8.869969 39 H 8.617764 7.278234 6.938152 7.076295 7.229236 40 H 6.859905 5.149700 4.633955 4.619282 4.804827 41 H 4.034739 3.830461 2.733424 3.865116 3.816601 42 H 5.526366 6.123502 5.431213 6.168415 6.054690 43 H 4.999565 5.062626 4.689743 5.088635 5.344995 44 H 2.720282 1.089660 2.184905 2.813088 4.225148 45 H 3.297634 1.089280 2.176736 2.737717 4.183426 46 H 6.079751 4.222619 2.784058 2.169344 1.091279 47 H 6.848239 4.710755 3.511996 2.171224 1.091846 48 H 5.884025 4.244486 2.834335 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717572 3.027138 2.500934 3.716511 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418992 23 C 6.320150 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933605 3.763196 2.452127 2.418944 25 C 4.161033 3.753899 2.487157 3.717376 1.398332 26 C 3.869691 6.254444 5.761922 10.288491 6.767383 27 C 4.877307 7.243277 6.561750 10.530432 7.377870 28 C 6.126845 8.530637 7.910414 11.866068 8.755189 29 C 6.576013 8.989327 8.553950 12.910140 9.549262 30 C 5.870141 8.219065 7.962905 12.722905 9.093106 31 C 4.531447 6.861620 6.611895 11.479276 7.764564 32 H 6.785646 7.984496 7.082662 8.880325 7.163706 33 H 5.739854 7.647291 7.230523 11.274145 8.085503 34 H 2.440664 4.189984 3.175386 7.094640 3.780780 35 H 2.120350 4.267114 4.331993 9.797964 5.703132 36 H 3.489489 1.079293 2.205143 6.597052 2.932776 37 H 4.820233 2.742032 2.723898 4.581612 2.158308 38 H 6.858802 5.066151 4.644141 2.672955 3.401453 39 H 6.184489 5.870674 4.631904 2.673274 3.401499 40 H 3.784554 4.022159 2.686846 4.590155 2.148075 41 H 4.899761 7.145573 6.290595 9.775141 6.920375 42 H 7.639171 10.054597 9.629478 13.928104 10.619062 43 H 6.510913 8.775407 8.659511 13.611475 9.864678 44 H 3.387558 5.160624 5.010415 9.858853 6.122914 45 H 2.569567 3.956092 3.547193 8.105882 4.479173 46 H 2.769334 4.791490 4.198200 8.597367 5.102177 47 H 2.685138 4.464769 4.392192 9.447937 5.588128 48 H 3.436934 5.698764 5.407206 10.257758 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398246 0.000000 24 C 2.784295 2.421964 1.397428 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070872 9.025893 7.925283 6.718629 27 C 8.702413 9.609342 9.366068 8.152019 7.069667 28 C 10.082516 10.990757 10.724983 9.489983 8.430685 29 C 10.839100 11.846296 11.706760 10.527140 9.387313 30 C 10.316619 11.422720 11.445233 10.360554 9.133046 31 C 8.963098 10.091971 10.173961 9.140537 7.882387 32 H 7.931902 8.370439 8.093549 7.335562 6.839806 33 H 9.088248 10.046396 10.106996 9.216730 8.168227 34 H 5.105174 5.995860 5.839348 4.726841 3.539167 35 H 6.797051 8.065459 8.393855 7.543036 6.170829 36 H 2.929233 4.246295 5.260325 5.271272 4.275224 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154324 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263831 9.056514 8.681630 7.414672 6.433218 42 H 11.915814 12.912272 12.744354 11.544306 10.425931 43 H 11.040889 12.199072 12.305158 11.267155 10.007158 44 H 7.076816 8.229034 8.539987 7.771980 6.543480 45 H 5.409921 6.503107 6.797980 6.086259 4.904925 46 H 6.455295 7.444992 7.325316 6.172278 4.940621 47 H 6.782577 7.941452 8.097234 7.135656 5.821609 48 H 7.837340 8.942414 8.944938 7.838006 6.554866 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626373 5.613543 6.430496 7.190372 7.201343 33 H 3.165488 3.688597 4.093254 4.082838 3.606011 34 H 3.200432 3.617305 4.999647 5.880574 5.636123 35 H 2.762650 4.037376 4.989124 5.046218 4.094185 36 H 7.308986 8.318930 9.601063 10.029738 9.215654 37 H 8.331559 9.142587 10.508454 11.151120 10.504484 38 H 10.046165 10.630384 12.013549 12.839055 12.368995 39 H 8.149254 8.192037 9.477471 10.607201 10.581994 40 H 5.905031 6.139428 7.478392 8.484710 8.322884 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739886 3.987950 4.920322 4.975438 4.040146 45 H 3.461000 4.488552 5.708030 6.129173 5.423426 46 H 3.319651 3.649084 4.727879 5.433617 5.217426 47 H 4.007887 4.724293 5.633907 5.957103 5.405101 48 H 2.671977 3.194759 3.927395 4.236598 3.850434 31 32 33 34 35 31 C 0.000000 32 H 6.466914 0.000000 33 H 3.108943 4.161381 0.000000 34 H 4.434601 5.023448 4.981043 0.000000 35 H 2.827886 7.126656 4.780254 3.483906 0.000000 36 H 7.860879 8.795389 8.574452 5.230629 5.211470 37 H 9.129057 8.393008 9.261692 5.632960 6.806454 38 H 11.022822 9.123130 10.880942 7.018066 8.931556 39 H 9.437782 7.382102 9.493391 5.012866 8.081816 40 H 7.130791 6.479228 7.590599 2.756863 5.632934 41 H 3.363413 5.279315 4.251736 3.182733 4.521265 42 H 3.383811 7.968747 4.847184 6.933351 6.052396 43 H 2.132495 7.987136 4.103332 6.554122 4.562684 44 H 2.799992 5.158774 2.678006 3.644721 2.561331 45 H 4.098940 4.602316 3.784066 2.559271 3.028785 46 H 4.242252 7.414985 6.258945 2.653836 3.060114 47 H 4.428869 8.596090 6.840337 3.882041 2.514174 48 H 3.069545 7.887973 5.750335 3.754819 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708594 2.455981 0.000000 39 H 6.282686 4.951695 4.298185 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221522 8.815277 10.099917 7.352061 5.457017 42 H 11.091007 12.233377 13.910220 11.583360 9.503072 43 H 9.723133 11.144938 13.113474 11.541428 9.239376 44 H 6.056277 7.087371 9.032878 8.286858 6.107800 45 H 4.864555 5.513137 7.318946 6.656131 4.598721 46 H 5.799049 6.885491 8.468967 6.399540 4.061851 47 H 5.351740 6.963008 8.869575 7.555342 5.164368 48 H 6.691931 8.110871 9.929642 8.105654 5.719872 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478714 5.974545 4.513847 0.000000 45 H 4.571380 7.186933 6.069484 1.770136 0.000000 46 H 3.490859 6.387341 6.050792 4.763296 4.411518 47 H 4.893556 6.870220 5.983302 4.909167 4.829096 48 H 3.557934 5.131664 4.545023 4.417847 4.744993 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299131 0.0724512 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511380551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000026 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000113 0.000000671 0.000000253 2 9 0.000000427 0.000001128 0.000000626 3 9 -0.000000337 0.000000389 -0.000000080 4 8 0.000000048 -0.000000172 -0.000000028 5 7 0.000000774 0.000000268 0.000000076 6 7 0.000000729 -0.000000396 0.000000903 7 7 0.000000794 -0.000000578 0.000000416 8 7 -0.000000151 0.000000112 -0.000000044 9 7 -0.000000590 -0.000001989 -0.000001253 10 6 0.000001095 -0.000001027 0.000000104 11 6 0.000000838 -0.000000160 0.000000315 12 6 0.000000418 -0.000000010 0.000000283 13 6 -0.000000198 0.000000379 0.000000173 14 6 -0.000000122 0.000000769 0.000000146 15 6 -0.000000686 0.000000829 -0.000000037 16 6 -0.000000073 0.000000369 0.000000033 17 6 -0.000000023 0.000000173 -0.000000018 18 6 -0.000000184 -0.000000096 0.000000046 19 6 -0.000000010 -0.000002065 -0.000000571 20 6 -0.000000255 -0.000000526 -0.000000337 21 6 -0.000000142 -0.000000640 -0.000000488 22 6 -0.000000436 -0.000000978 -0.000000478 23 6 -0.000000408 -0.000001281 -0.000000827 24 6 -0.000000492 -0.000001113 -0.000001089 25 6 -0.000000545 -0.000000729 -0.000000541 26 6 -0.000000022 0.000000521 0.000000250 27 6 -0.000000036 0.000000297 0.000000030 28 6 -0.000000268 0.000000634 0.000000084 29 6 -0.000000029 0.000000973 0.000000351 30 6 0.000000200 0.000001088 0.000000585 31 6 -0.000000028 0.000001045 0.000000397 32 1 0.000001003 -0.000001124 0.000000218 33 1 0.000001056 0.000000191 0.000000765 34 1 -0.000000175 -0.000000072 -0.000000210 35 1 -0.000000026 0.000000972 0.000000368 36 1 -0.000000007 0.000000236 0.000000039 37 1 0.000000102 -0.000000520 -0.000000153 38 1 -0.000000043 -0.000001243 -0.000000449 39 1 -0.000000585 -0.000001365 -0.000000930 40 1 -0.000000502 -0.000000617 -0.000000570 41 1 -0.000000283 0.000000084 -0.000000136 42 1 -0.000000062 0.000001099 0.000000424 43 1 0.000000286 0.000001415 0.000000752 44 1 0.000000634 0.000000530 0.000000579 45 1 0.000000533 -0.000000066 0.000000377 46 1 -0.000000728 0.000000542 -0.000000261 47 1 -0.000000748 0.000001047 -0.000000064 48 1 -0.000000632 0.000001005 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000437 RMS 0.000000085 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 8.23D-11 DEPred=-2.93D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.20432016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42208 0.57792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 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-0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 -0.00000 -0.00000 -0.00000 1.91524 A22 1.92452 -0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86987 0.00000 -0.00000 0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 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 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 0.00000 -0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 -0.00000 -0.00000 0.00000 -0.00000 2.12216 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 2.08143 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 0.00000 2.07798 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 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 A85 3.14187 -0.00000 -0.00000 -0.00000 -0.00000 3.14187 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 -3.11454 D5 1.27100 0.00000 -0.00000 -0.00000 -0.00000 1.27100 D6 -0.83645 -0.00000 -0.00000 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0.00000 0.00000 0.00131 D25 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 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 0.01303 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 0.92703 -0.00000 -0.00001 0.00000 -0.00001 0.92702 D31 3.04213 -0.00000 -0.00001 0.00000 -0.00001 3.04211 D32 -1.12247 -0.00000 -0.00001 0.00000 -0.00001 -1.12249 D33 3.05280 -0.00000 -0.00001 0.00000 -0.00001 3.05278 D34 -1.11530 -0.00000 -0.00001 0.00000 -0.00001 -1.11531 D35 1.00329 -0.00000 -0.00001 0.00000 -0.00001 1.00328 D36 -1.14010 -0.00000 -0.00001 0.00000 -0.00001 -1.14011 D37 0.97499 -0.00000 -0.00001 0.00000 -0.00001 0.97498 D38 3.09358 -0.00000 -0.00001 0.00000 -0.00001 3.09357 D39 -1.05510 0.00000 -0.00000 -0.00000 -0.00000 -1.05510 D40 1.07478 -0.00000 -0.00000 -0.00000 -0.00000 1.07478 D41 3.14022 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D42 3.11861 -0.00000 -0.00000 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0.00050 D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.661157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926441 6.673653 2 9 0 -1.989252 10.819224 2.821697 3 9 0 2.367746 9.376060 -0.054746 4 8 0 1.084471 8.418394 4.470008 5 7 0 1.125839 11.197519 5.089241 6 7 0 2.143294 10.918502 5.935518 7 7 0 2.702109 12.623101 4.566769 8 7 0 -0.492352 7.381515 6.489986 9 7 0 3.769308 4.254673 11.990093 10 6 0 3.060301 11.796631 5.583552 11 6 0 1.480201 12.213087 4.284116 12 6 0 -0.101814 10.427948 5.115925 13 6 0 -0.055073 9.191353 4.179726 14 6 0 -1.351191 8.339269 4.373894 15 6 0 -1.368964 7.117938 3.443988 16 6 0 -1.478355 7.879579 5.803361 17 6 0 -2.193855 7.228678 8.034169 18 6 0 -0.874541 7.012730 7.765496 19 6 0 2.985388 4.722480 11.278611 20 6 0 0.121011 6.429806 8.682268 21 6 0 -0.114479 6.371332 10.060181 22 6 0 0.818204 5.810016 10.914152 23 6 0 2.013882 5.301829 10.397245 24 6 0 2.264411 5.361862 9.023769 25 6 0 1.322477 5.922356 8.177980 26 6 0 0.069851 9.649356 2.730014 27 6 0 1.179020 9.294908 1.966263 28 6 0 1.283486 9.734326 0.658424 29 6 0 0.320696 10.524810 0.057917 30 6 0 -0.791104 10.885663 0.808390 31 6 0 -0.892892 10.445729 2.114711 32 1 0 4.018859 11.848013 6.080763 33 1 0 0.825134 12.618385 3.526601 34 1 0 0.912727 7.973409 5.322991 35 1 0 -2.207690 8.974790 4.140692 36 1 0 -2.744122 7.002890 8.934780 37 1 0 -1.027570 6.782098 10.475295 38 1 0 0.628860 5.770793 11.980400 39 1 0 3.191686 4.967676 8.624611 40 1 0 1.511244 5.963536 7.112532 41 1 0 1.954030 8.677462 2.398989 42 1 0 0.441067 10.847322 -0.969029 43 1 0 -1.579569 11.502620 0.394539 44 1 0 -0.929750 11.081039 4.841421 45 1 0 -0.239976 10.104678 6.146914 46 1 0 -0.486843 6.499185 3.616897 47 1 0 -2.259953 6.514112 3.627457 48 1 0 -1.377257 7.427887 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917674 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647826 4.234228 4.799721 0.000000 5 N 5.482003 3.871518 5.596485 2.847578 0.000000 6 N 5.977090 5.175294 6.189731 3.085347 1.352498 7 N 7.665635 5.320537 5.658045 4.506182 2.188581 8 N 2.551363 5.245465 7.415652 2.764381 4.375216 9 N 9.342027 12.661510 13.163250 9.005365 10.139665 10 C 7.254555 5.837906 6.174885 4.068952 2.084567 11 C 6.630337 4.014801 5.259485 3.819797 1.343568 12 C 4.117873 2.996498 5.825894 2.421320 1.449167 13 C 4.045190 2.869713 4.882103 1.407228 2.499295 14 C 2.847111 2.994431 5.875227 2.438842 3.849285 15 C 3.697787 3.804146 5.594932 2.960278 5.057063 16 C 1.734572 4.218157 7.165847 2.938746 4.277911 17 C 1.718390 6.332752 9.531527 4.986591 5.953543 18 C 2.540040 6.338227 8.789422 4.083364 5.355027 19 C 8.187416 11.551481 12.267121 7.976862 9.148352 20 C 3.984813 7.620138 9.490188 4.756667 6.053975 21 C 4.699688 8.700239 10.839815 6.072724 7.038516 22 C 6.072294 9.922793 11.637633 6.957121 7.940367 23 C 6.758201 10.190960 11.223578 6.760838 7.982649 24 C 6.291556 9.292047 9.926928 5.609936 7.129639 25 C 4.977352 7.977257 8.988795 4.476149 6.116071 26 C 5.273569 2.370001 3.620760 2.360572 3.012951 27 C 6.427565 3.618460 2.346089 2.654421 3.657287 28 C 7.590274 4.070327 1.346324 4.037258 4.668825 29 C 7.835900 3.614004 2.350049 4.948423 5.139554 30 C 6.923952 2.343795 3.605861 4.797149 4.700809 31 C 5.610590 1.356957 4.059864 3.683406 3.672641 32 H 8.042836 6.912113 6.817712 4.792437 3.126631 33 H 6.810477 3.413888 5.071328 4.312446 2.133337 34 H 4.118831 4.772486 5.744960 0.977286 3.239590 35 H 2.847527 2.278026 6.220718 3.355049 4.117364 36 H 2.453644 7.245965 10.610123 6.049460 6.881837 37 H 4.423396 8.706364 11.363916 6.572797 7.289903 38 H 6.768922 10.780678 12.683313 7.976426 8.785467 39 H 7.115221 9.734297 9.769543 5.797287 7.455032 40 H 4.919301 7.364947 7.984285 3.631996 5.624662 41 H 6.569807 4.507250 2.584573 2.261055 3.778101 42 H 8.867503 4.502982 2.590871 5.991392 6.106897 43 H 7.360172 2.554598 4.506152 5.763594 5.427020 44 H 4.183798 2.295730 6.144337 3.359273 2.073748 45 H 3.538263 3.824606 6.766956 2.722082 2.044120 46 H 4.193687 4.642448 5.468644 2.623012 5.181012 47 H 3.433609 4.388226 6.570006 3.939715 5.961099 48 H 4.592886 3.472096 4.882121 3.366825 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445710 6.432540 0.000000 9 N 9.149230 11.237226 7.628241 0.000000 10 C 1.317532 1.358382 5.739008 9.921068 0.000000 11 C 2.200629 1.319493 5.665767 11.311872 2.087747 12 C 2.439854 3.603090 3.364716 10.017439 3.477203 13 C 3.301313 4.419135 2.967158 9.999927 4.296948 14 C 4.615468 5.900649 2.476438 10.045393 5.733924 15 C 5.743515 6.938379 3.180570 10.374779 6.788689 16 C 4.729573 6.442549 1.300663 8.885582 5.999251 17 C 6.068773 8.068031 2.302818 7.749410 7.380913 18 C 5.264143 7.382448 1.381664 6.857073 6.567310 19 C 8.224868 10.370577 6.488148 1.157403 9.082010 20 C 5.637612 7.871233 2.467400 5.383584 6.858884 21 C 6.541188 8.786089 3.729551 4.825827 7.717078 22 C 7.255295 9.500343 4.874465 3.505104 8.323573 23 C 7.174314 9.384516 5.086548 2.591374 8.151631 24 C 6.358318 8.531238 4.254268 3.505662 7.339944 25 C 5.537495 7.735904 2.876121 4.827045 6.652683 26 C 4.023077 4.375570 4.426801 11.337444 4.657924 27 C 4.395550 4.489911 5.188316 11.514805 4.783577 28 C 5.476245 5.062872 6.534251 12.830146 5.627349 29 C 6.166283 5.513955 7.205059 13.913460 6.297270 30 C 5.907555 5.417254 6.681978 13.776714 6.202044 31 C 4.903112 4.865961 5.356573 12.553424 5.430058 32 H 2.098292 2.150992 6.361453 9.625034 1.081060 33 H 3.229555 2.145928 6.159726 12.257672 3.146792 34 H 3.250086 5.039186 1.920016 8.151031 4.392834 35 H 5.092198 6.131708 3.316639 10.936961 6.147875 36 H 6.943660 8.962573 3.345271 7.701455 8.240267 37 H 6.911859 9.107058 4.065519 5.629612 8.110819 38 H 8.082885 10.306038 5.830625 3.487281 9.118240 39 H 6.613825 8.678208 4.894423 3.488337 7.476625 40 H 5.131913 7.228338 2.532316 5.640006 6.225942 41 H 4.191076 4.563657 4.939689 10.716603 4.592874 42 H 7.111640 6.237850 8.277681 14.915732 7.120246 43 H 6.700997 6.082413 7.437744 14.683328 6.967116 44 H 3.266048 3.955223 4.073765 10.944585 4.121085 45 H 2.527247 4.182724 2.756266 9.189105 3.751255 46 H 5.641276 6.969507 3.005525 9.657280 6.671799 47 H 6.641866 7.926167 3.474317 10.554181 7.748317 48 H 6.090530 6.952422 4.187088 11.338858 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390994 1.551715 0.000000 14 C 4.799094 2.544432 1.563224 0.000000 15 C 5.897805 3.918828 2.562552 1.535152 0.000000 16 C 5.462641 2.976846 2.526395 1.506938 2.481674 17 C 7.239193 4.809169 4.825268 3.916772 4.665026 18 C 6.686443 4.391018 4.275005 3.672854 4.350971 19 C 10.358462 8.947730 8.922409 8.919764 9.277925 20 C 7.391717 5.362238 5.284888 4.937157 5.489365 21 C 8.368514 6.395464 6.521947 6.142971 6.775335 22 C 9.240939 7.469349 7.586076 7.340189 7.892890 23 C 9.242329 7.658042 7.620139 7.538602 7.942901 24 C 8.367710 6.821692 6.596193 6.599914 6.886157 25 C 7.400023 5.630732 5.345093 5.240328 5.575297 26 C 3.313161 2.515600 1.525463 2.537327 2.998004 27 C 3.738839 3.583948 2.536361 3.621036 3.662662 28 C 4.396430 4.719055 3.806065 4.763657 4.651918 29 C 4.696327 5.076549 4.348405 5.118541 5.091877 30 C 4.359077 4.386283 3.844259 4.417084 4.634226 31 C 3.668984 3.103773 2.557281 3.122679 3.614944 32 H 3.131453 4.464016 5.221945 6.637931 7.639033 33 H 1.080374 2.860629 3.598039 4.874949 5.922483 34 H 4.401836 2.664007 1.930565 2.481928 3.077108 35 H 4.909957 2.738149 2.163835 1.091724 2.153313 36 H 8.162091 5.770308 5.884801 4.952559 5.661544 37 H 8.609022 6.547678 6.810613 6.305284 7.047596 38 H 10.072771 8.327304 8.545087 8.269015 8.869974 39 H 8.617717 7.278227 6.938148 7.076296 7.229246 40 H 6.859867 5.149696 4.633951 4.619284 4.804837 41 H 4.034707 3.830462 2.733424 3.865115 3.816599 42 H 5.526360 6.123501 5.431213 6.168416 6.054688 43 H 4.999577 5.062625 4.689743 5.088636 5.344992 44 H 2.720291 1.089660 2.184905 2.813094 4.225151 45 H 3.297638 1.089280 2.176736 2.737712 4.183424 46 H 6.079730 4.222619 2.784057 2.169344 1.091279 47 H 6.848231 4.710755 3.511996 2.171224 1.091846 48 H 5.884014 4.244486 2.834336 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452127 2.418944 25 C 4.161033 3.753898 2.487157 3.717376 1.398332 26 C 3.869691 6.254447 5.761922 10.288487 6.767381 27 C 4.877306 7.243278 6.561748 10.530426 7.377867 28 C 6.126845 8.530638 7.910413 11.866062 8.755186 29 C 6.576014 8.989330 8.553950 12.910135 9.549261 30 C 5.870143 8.219071 7.962906 12.722901 9.093106 31 C 4.531449 6.861626 6.611897 11.479272 7.764564 32 H 6.785630 7.984477 7.082630 8.880254 7.163660 33 H 5.739858 7.647313 7.230524 11.274114 8.085493 34 H 2.440662 4.189984 3.175384 7.094636 3.780776 35 H 2.120350 4.267114 4.331993 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672955 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784554 4.022158 2.686846 4.590155 2.148075 41 H 4.899759 7.145571 6.290591 9.775135 6.920370 42 H 7.639172 10.054600 9.629478 13.928099 10.619060 43 H 6.510916 8.775413 8.659514 13.611471 9.864679 44 H 3.387572 5.160648 5.010429 9.858853 6.122923 45 H 2.569567 3.956103 3.547198 8.105882 4.479176 46 H 2.769334 4.791486 4.198203 8.597379 5.102184 47 H 2.685136 4.464760 4.392192 9.447946 5.588131 48 H 3.436934 5.698760 5.407208 10.257767 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031859 9.070870 9.025889 7.925279 6.718625 27 C 8.702410 9.609338 9.366063 8.152012 7.069661 28 C 10.082513 10.990754 10.724978 9.489976 8.430679 29 C 10.839098 11.846293 11.706755 10.527135 9.387309 30 C 10.316619 11.422718 11.445230 10.360549 9.133043 31 C 8.963098 10.091970 10.173958 9.140533 7.882385 32 H 7.931852 8.370380 8.093484 7.335498 6.839752 33 H 9.088245 10.046385 10.106971 9.216696 8.168199 34 H 5.105171 5.995856 5.839344 4.726836 3.539163 35 H 6.797049 8.065457 8.393853 7.543035 6.170829 36 H 2.929234 4.246296 5.260324 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263827 9.056509 8.681623 7.414664 6.433211 42 H 11.915813 12.912269 12.744349 11.544300 10.425927 43 H 11.040890 12.199071 12.305155 11.267152 10.007156 44 H 7.076826 8.229040 8.539990 7.771981 6.543483 45 H 5.409924 6.503109 6.797981 6.086259 4.904926 46 H 6.455301 7.445001 7.325326 6.172290 4.940632 47 H 6.782579 7.941456 8.097242 7.135666 5.821618 48 H 7.837343 8.942420 8.944946 7.838015 6.554874 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626390 5.613567 6.430529 7.190407 7.201373 33 H 3.165459 3.688548 4.093204 4.082803 3.605998 34 H 3.200432 3.617305 4.999647 5.880574 5.636123 35 H 2.762652 4.037378 4.989127 5.046222 4.094189 36 H 7.308990 8.318931 9.601064 10.029742 9.215661 37 H 8.331559 9.142586 10.508453 11.151120 10.504485 38 H 10.046163 10.630381 12.013546 12.839052 12.368993 39 H 8.149248 8.192030 9.477463 10.607194 10.581988 40 H 5.905027 6.139421 7.478385 8.484705 8.322880 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739882 3.987945 4.920316 4.975431 4.040139 45 H 3.460999 4.488554 5.708031 6.129173 5.423423 46 H 3.319646 3.649077 4.727871 5.433611 5.217420 47 H 4.007886 4.724291 5.633906 5.957103 5.405101 48 H 2.671976 3.194760 3.927394 4.236596 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466936 0.000000 33 H 3.108935 4.161381 0.000000 34 H 4.434602 5.023428 4.981013 0.000000 35 H 2.827889 7.126654 4.780262 3.483906 0.000000 36 H 7.860886 8.795370 8.574483 5.230628 5.211471 37 H 9.129058 8.392964 9.261700 5.632958 6.806451 38 H 11.022821 9.123071 10.880935 7.018062 8.931553 39 H 9.437777 7.382034 9.493346 5.012861 8.081816 40 H 7.130788 6.479178 7.590563 2.756858 5.632935 41 H 3.363414 5.279335 4.251681 3.182733 4.521266 42 H 3.383811 7.968786 4.847150 6.933351 6.052400 43 H 2.132495 7.987167 4.103333 6.554122 4.562688 44 H 2.799986 5.158773 2.678021 3.644722 2.561335 45 H 4.098937 4.602311 3.784075 2.559274 3.028774 46 H 4.242246 7.414982 6.258917 2.653844 3.060114 47 H 4.428868 8.596086 6.840327 3.882046 2.514176 48 H 3.069541 7.887981 5.750315 3.754827 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221520 8.815274 10.099913 7.352052 5.457009 42 H 11.091011 12.233376 13.910217 11.583353 9.503067 43 H 9.723141 11.144940 13.113474 11.541424 9.239373 44 H 6.056305 7.087383 9.032885 8.286855 6.107801 45 H 4.864568 5.513140 7.318947 6.656130 4.598722 46 H 5.799043 6.885495 8.468975 6.399554 4.061864 47 H 5.351728 6.963007 8.869578 7.555354 5.164379 48 H 6.691925 8.110872 9.929647 8.105666 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478710 5.974537 4.513840 0.000000 45 H 4.571384 7.186932 6.069479 1.770137 0.000000 46 H 3.490853 6.387334 6.050786 4.763299 4.411520 47 H 4.893554 6.870219 5.983302 4.909172 4.829092 48 H 3.557937 5.131662 4.545018 4.417846 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4516157615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000013 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000052 0.000000730 0.000000223 2 9 0.000000337 0.000001114 0.000000659 3 9 -0.000000384 0.000000416 -0.000000059 4 8 -0.000000129 -0.000000039 -0.000000086 5 7 0.000000662 0.000000151 0.000000114 6 7 0.000001013 -0.000000887 0.000000485 7 7 0.000000538 -0.000000577 0.000000399 8 7 -0.000000201 0.000000031 -0.000000210 9 7 -0.000000566 -0.000002062 -0.000001209 10 6 0.000000904 -0.000000725 0.000000249 11 6 0.000001237 0.000000154 0.000000440 12 6 0.000000306 -0.000000013 0.000000359 13 6 0.000000026 0.000000301 0.000000157 14 6 -0.000000171 0.000000668 0.000000214 15 6 -0.000000604 0.000000820 -0.000000069 16 6 -0.000000234 0.000000467 0.000000045 17 6 -0.000000121 0.000000274 0.000000047 18 6 -0.000000177 -0.000000096 -0.000000047 19 6 -0.000000186 -0.000001897 -0.000000748 20 6 -0.000000224 -0.000000507 -0.000000347 21 6 -0.000000096 -0.000000689 -0.000000285 22 6 -0.000000223 -0.000001066 -0.000000521 23 6 -0.000000466 -0.000001274 -0.000000848 24 6 -0.000000487 -0.000001165 -0.000000834 25 6 -0.000000394 -0.000000772 -0.000000580 26 6 0.000000060 0.000000536 0.000000239 27 6 -0.000000156 0.000000386 0.000000021 28 6 -0.000000174 0.000000572 0.000000131 29 6 -0.000000008 0.000000942 0.000000347 30 6 0.000000136 0.000001143 0.000000522 31 6 0.000000153 0.000000952 0.000000492 32 1 0.000001008 -0.000001157 0.000000205 33 1 0.000000991 0.000000148 0.000000818 34 1 -0.000000161 -0.000000117 -0.000000188 35 1 -0.000000012 0.000000934 0.000000361 36 1 -0.000000035 0.000000248 0.000000088 37 1 0.000000067 -0.000000495 -0.000000163 38 1 -0.000000045 -0.000001234 -0.000000507 39 1 -0.000000633 -0.000001365 -0.000000935 40 1 -0.000000533 -0.000000615 -0.000000587 41 1 -0.000000297 0.000000098 -0.000000148 42 1 -0.000000059 0.000001105 0.000000396 43 1 0.000000270 0.000001425 0.000000732 44 1 0.000000650 0.000000490 0.000000588 45 1 0.000000527 0.000000030 0.000000386 46 1 -0.000000771 0.000000558 -0.000000271 47 1 -0.000000753 0.000001049 -0.000000073 48 1 -0.000000638 0.000001011 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 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 0.000000447 RMS 0.000000061 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -3.73D-11 DEPred=-3.66D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.98195335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89731 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91524 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 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2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 -0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -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 0.000023 0.000004 NO Predicted change in Energy=-1.392717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.926471 6.673663 2 9 0 -1.989246 10.819219 2.821698 3 9 0 2.367755 9.376059 -0.054743 4 8 0 1.084478 8.418390 4.470009 5 7 0 1.125835 11.197530 5.089230 6 7 0 2.143313 10.918510 5.935479 7 7 0 2.702068 12.623152 4.566758 8 7 0 -0.492351 7.381507 6.489987 9 7 0 3.769291 4.254636 11.990091 10 6 0 3.060297 11.796664 5.583514 11 6 0 1.480162 12.213123 4.284122 12 6 0 -0.101809 10.427943 5.115928 13 6 0 -0.055066 9.191349 4.179728 14 6 0 -1.351184 8.339264 4.373895 15 6 0 -1.368952 7.117930 3.443994 16 6 0 -1.478350 7.879581 5.803363 17 6 0 -2.193849 7.228704 8.034179 18 6 0 -0.874539 7.012736 7.765500 19 6 0 2.985375 4.722451 11.278610 20 6 0 0.121009 6.429802 8.682272 21 6 0 -0.114478 6.371335 10.060185 22 6 0 0.818201 5.810010 10.914155 23 6 0 2.013872 5.301808 10.397246 24 6 0 2.264399 5.361835 9.023768 25 6 0 1.322468 5.922337 8.177981 26 6 0 0.069859 9.649353 2.730016 27 6 0 1.179029 9.294906 1.966266 28 6 0 1.283494 9.734323 0.658427 29 6 0 0.320703 10.524805 0.057918 30 6 0 -0.791098 10.885657 0.808391 31 6 0 -0.892885 10.445725 2.114712 32 1 0 4.018864 11.848052 6.080705 33 1 0 0.825070 12.618427 3.526631 34 1 0 0.912733 7.973401 5.322990 35 1 0 -2.207683 8.974783 4.140687 36 1 0 -2.744114 7.002931 8.934794 37 1 0 -1.027563 6.782112 10.475301 38 1 0 0.628861 5.770792 11.980404 39 1 0 3.191668 4.967638 8.624609 40 1 0 1.511232 5.963514 7.112533 41 1 0 1.954039 8.677461 2.398992 42 1 0 0.441074 10.847316 -0.969028 43 1 0 -1.579563 11.502613 0.394539 44 1 0 -0.929754 11.081026 4.841432 45 1 0 -0.239957 10.104671 6.146918 46 1 0 -0.486832 6.499177 3.616909 47 1 0 -2.259941 6.514104 3.627460 48 1 0 -1.377240 7.427876 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917659 0.000000 3 F 8.714956 5.416649 0.000000 4 O 4.647823 4.234228 4.799720 0.000000 5 N 5.481987 3.871505 5.596480 2.847589 0.000000 6 N 5.977093 5.175281 6.189693 3.085342 1.352498 7 N 7.665616 5.320510 5.658061 4.506215 2.188581 8 N 2.551363 5.245465 7.415655 2.764385 4.375234 9 N 9.342028 12.661514 13.163256 9.005371 10.139700 10 C 7.254552 5.837885 6.174860 4.068966 2.084567 11 C 6.630309 4.014778 5.259515 3.819832 1.343569 12 C 4.117852 2.996499 5.825894 2.421320 1.449167 13 C 4.045182 2.869713 4.882103 1.407228 2.499296 14 C 2.847112 2.994431 5.875226 2.438842 3.849287 15 C 3.697799 3.804151 5.594934 2.960275 5.057065 16 C 1.734571 4.218153 7.165848 2.938748 4.277914 17 C 1.718390 6.332741 9.531528 4.986590 5.953537 18 C 2.540040 6.338223 8.789424 4.083366 5.355037 19 C 8.187417 11.551484 12.267127 7.976868 9.148385 20 C 3.984813 7.620137 9.490191 4.756670 6.053994 21 C 4.699688 8.700237 10.839817 6.072726 7.038531 22 C 6.072294 9.922792 11.637635 6.957124 7.940388 23 C 6.758201 10.190962 11.223584 6.760842 7.982679 24 C 6.291557 9.292051 9.926935 5.609943 7.129673 25 C 4.977352 7.977259 8.988802 4.476156 6.116101 26 C 5.273562 2.370001 3.620760 2.360572 3.012943 27 C 6.427562 3.618461 2.346089 2.654421 3.657282 28 C 7.590271 4.070328 1.346323 4.037258 4.668817 29 C 7.835894 3.614004 2.350049 4.948423 5.139543 30 C 6.923943 2.343796 3.605861 4.797149 4.700796 31 C 5.610580 1.356957 4.059864 3.683406 3.672629 32 H 8.042841 6.912091 6.817671 4.792446 3.126630 33 H 6.810436 3.413862 5.071397 4.312489 2.133336 34 H 4.118830 4.772486 5.744959 0.977286 3.239608 35 H 2.847525 2.278024 6.220715 3.355049 4.117363 36 H 2.453644 7.245952 10.610124 6.049458 6.881826 37 H 4.423396 8.706360 11.363915 6.572796 7.289910 38 H 6.768922 10.780677 12.683315 7.976427 8.785485 39 H 7.115221 9.734302 9.769553 5.797295 7.455073 40 H 4.919301 7.364950 7.984293 3.632006 5.624696 41 H 6.569807 4.507250 2.584573 2.261054 3.778101 42 H 8.867498 4.502982 2.590871 5.991392 6.106885 43 H 7.360162 2.554598 4.506152 5.763594 5.427005 44 H 4.183759 2.295733 6.144347 3.359273 2.073746 45 H 3.538249 3.824615 6.766952 2.722076 2.044122 46 H 4.193699 4.642453 5.468651 2.623009 5.181018 47 H 3.433631 4.388228 6.570006 3.939713 5.961101 48 H 4.592898 3.472103 4.882119 3.366818 5.264958 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.445739 6.432570 0.000000 9 N 9.149282 11.237299 7.628241 0.000000 10 C 1.317532 1.358383 5.739042 9.921144 0.000000 11 C 2.200630 1.319493 5.665788 11.311923 2.087746 12 C 2.439855 3.603089 3.364719 10.017448 3.477204 13 C 3.301306 4.419146 2.967161 9.999931 4.296949 14 C 4.615471 5.900656 2.476437 10.045392 5.733930 15 C 5.743511 6.938391 3.180563 10.374767 6.788693 16 C 4.729587 6.442558 1.300663 8.885582 5.999266 17 C 6.068788 8.068028 2.302818 7.749411 7.380925 18 C 5.264170 7.382468 1.381664 6.857073 6.567341 19 C 8.224918 10.370646 6.488148 1.157403 9.082082 20 C 5.637649 7.871271 2.467401 5.383585 6.858930 21 C 6.541225 8.786119 3.729551 4.825828 7.717122 22 C 7.255337 9.500385 4.874466 3.505104 8.323627 23 C 7.174361 9.384576 5.086548 2.591375 8.151697 24 C 6.358367 8.531308 4.254267 3.505662 7.340015 25 C 5.537540 7.735964 2.876120 4.827045 6.652745 26 C 4.023054 4.375571 4.426803 11.337450 4.657909 27 C 4.395519 4.489925 5.188319 11.514810 4.783560 28 C 5.476210 5.062879 6.534253 12.830152 5.627323 29 C 6.166249 5.513945 7.205060 13.913466 6.297238 30 C 5.907527 5.417233 6.681979 13.776720 6.202014 31 C 4.903090 4.865944 5.356574 12.553429 5.430035 32 H 2.098292 2.150992 6.361493 9.625128 1.081060 33 H 3.229555 2.145928 6.159740 12.257716 3.146792 34 H 3.250098 5.039225 1.920021 8.151035 4.392863 35 H 5.092202 6.131703 3.316640 10.936963 6.147876 36 H 6.943673 8.962562 3.345271 7.701456 8.240276 37 H 6.911891 9.107073 4.065520 5.629612 8.110851 38 H 8.082926 10.306075 5.830626 3.487281 9.118290 39 H 6.613876 8.678292 4.894422 3.488337 7.476705 40 H 5.131956 7.228405 2.532314 5.640006 6.226005 41 H 4.191046 4.563686 4.939692 10.716609 4.592866 42 H 7.111604 6.237838 8.277682 14.915738 7.120211 43 H 6.700971 6.082383 7.437744 14.683333 6.967082 44 H 3.266051 3.955215 4.073757 10.944586 4.121083 45 H 2.527255 4.182722 2.756269 9.189105 3.751259 46 H 5.641271 6.969531 3.005514 9.657264 6.671808 47 H 6.641867 7.926177 3.474309 10.554167 7.748324 48 H 6.090518 6.952429 4.187081 11.338844 6.994797 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.391008 1.551715 0.000000 14 C 4.799100 2.544432 1.563225 0.000000 15 C 5.897818 3.918827 2.562551 1.535151 0.000000 16 C 5.462643 2.976841 2.526394 1.506937 2.481674 17 C 7.239179 4.809153 4.825262 3.916772 4.665032 18 C 6.686452 4.391012 4.275004 3.672854 4.350969 19 C 10.358508 8.947737 8.922413 8.919763 9.277914 20 C 7.391740 5.362237 5.284889 4.937156 5.489359 21 C 8.368529 6.395460 6.521947 6.142971 6.775331 22 C 9.240963 7.469349 7.586077 7.340189 7.892884 23 C 9.242370 7.658047 7.620142 7.538601 7.942891 24 C 8.367761 6.821701 6.596198 6.599912 6.886145 25 C 7.400067 5.630738 5.345097 5.240326 5.575286 26 C 3.313173 2.515601 1.525463 2.537328 2.998007 27 C 3.738867 3.583948 2.536361 3.621036 3.662664 28 C 4.396452 4.719056 3.806065 4.763656 4.651921 29 C 4.696334 5.076550 4.348405 5.118540 5.091880 30 C 4.359070 4.386285 3.844259 4.417084 4.634230 31 C 3.668976 3.103774 2.557281 3.122678 3.614948 32 H 3.131453 4.464017 5.221943 6.637937 7.639036 33 H 1.080374 2.860627 3.598060 4.874954 5.922502 34 H 4.401870 2.664009 1.930565 2.481926 3.077100 35 H 4.909951 2.738152 2.163835 1.091724 2.153313 36 H 8.162068 5.770288 5.884795 4.952559 5.661553 37 H 8.609022 6.547670 6.810610 6.305284 7.047595 38 H 10.072790 8.327303 8.545087 8.269015 8.869968 39 H 8.617780 7.278239 6.938154 7.076294 7.229231 40 H 6.859919 5.149705 4.633957 4.619281 4.804822 41 H 4.034746 3.830462 2.733424 3.865116 3.816600 42 H 5.526366 6.123503 5.431213 6.168415 6.054690 43 H 4.999560 5.062627 4.689743 5.088635 5.344996 44 H 2.720281 1.089660 2.184905 2.813086 4.225147 45 H 3.297634 1.089280 2.176736 2.737718 4.183426 46 H 6.079754 4.222618 2.784058 2.169344 1.091279 47 H 6.848240 4.710755 3.511996 2.171224 1.091846 48 H 5.884026 4.244486 2.834335 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500934 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933605 3.763196 2.452128 2.418945 25 C 4.161033 3.753899 2.487157 3.717377 1.398332 26 C 3.869691 6.254442 5.761921 10.288491 6.767383 27 C 4.877307 7.243277 6.561750 10.530431 7.377870 28 C 6.126845 8.530636 7.910414 11.866068 8.755188 29 C 6.576013 8.989326 8.553950 12.910140 9.549262 30 C 5.870141 8.219064 7.962904 12.722906 9.093106 31 C 4.531447 6.861619 6.611895 11.479276 7.764564 32 H 6.785650 7.984499 7.082670 8.880344 7.163718 33 H 5.739853 7.647285 7.230522 11.274153 8.085506 34 H 2.440664 4.189984 3.175386 7.094641 3.780780 35 H 2.120350 4.267114 4.331994 9.797965 5.703133 36 H 3.489489 1.079293 2.205143 6.597053 2.932776 37 H 4.820233 2.742033 2.723898 4.581613 2.158308 38 H 6.858802 5.066151 4.644142 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673275 3.401499 40 H 3.784553 4.022159 2.686846 4.590156 2.148075 41 H 4.899761 7.145572 6.290594 9.775140 6.920374 42 H 7.639171 10.054596 9.629477 13.928104 10.619061 43 H 6.510913 8.775406 8.659511 13.611476 9.864678 44 H 3.387554 5.160616 5.010411 9.858853 6.122911 45 H 2.569567 3.956088 3.547191 8.105882 4.479171 46 H 2.769334 4.791492 4.198199 8.597363 5.102175 47 H 2.685138 4.464772 4.392192 9.447934 5.588126 48 H 3.436934 5.698766 5.407206 10.257755 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031859 9.070871 9.025893 7.925284 6.718630 27 C 8.702411 9.609340 9.366067 8.152019 7.069667 28 C 10.082514 10.990756 10.724982 9.489983 8.430685 29 C 10.839098 11.846294 11.706759 10.527140 9.387314 30 C 10.316618 11.422719 11.445233 10.360554 9.133047 31 C 8.963097 10.091971 10.173961 9.140538 7.882388 32 H 7.931910 8.370450 8.093567 7.335583 6.839825 33 H 9.088247 10.046398 10.107003 9.216740 8.168235 34 H 5.105173 5.995859 5.839348 4.726842 3.539169 35 H 6.797051 8.065459 8.393855 7.543035 6.170829 36 H 2.929233 4.246295 5.260325 5.271272 4.275224 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263828 9.056512 8.681629 7.414672 6.433218 42 H 11.915813 12.912271 12.744353 11.544306 10.425931 43 H 11.040888 12.199071 12.305158 11.267156 10.007159 44 H 7.076811 8.229030 8.539986 7.771981 6.543480 45 H 5.409917 6.503104 6.797980 6.086260 4.904926 46 H 6.455293 7.444990 7.325311 6.172273 4.940616 47 H 6.782577 7.941451 8.097231 7.135651 5.821605 48 H 7.837339 8.942413 8.944935 7.838002 6.554862 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626370 5.613540 6.430491 7.190364 7.201335 33 H 3.165492 3.688606 4.093263 4.082843 3.606012 34 H 3.200432 3.617304 4.999647 5.880574 5.636122 35 H 2.762650 4.037375 4.989124 5.046217 4.094185 36 H 7.308985 8.318929 9.601062 10.029737 9.215653 37 H 8.331557 9.142585 10.508452 11.151118 10.504482 38 H 10.046163 10.630382 12.013547 12.839053 12.368993 39 H 8.149256 8.192039 9.477472 10.607202 10.581995 40 H 5.905033 6.139430 7.478393 8.484711 8.322885 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739888 3.987952 4.920326 4.975442 4.040150 45 H 3.461000 4.488551 5.708030 6.129174 5.423427 46 H 3.319652 3.649084 4.727879 5.433618 5.217428 47 H 4.007887 4.724293 5.633907 5.957103 5.405102 48 H 2.671977 3.194758 3.927394 4.236598 3.850435 31 32 33 34 35 31 C 0.000000 32 H 6.466909 0.000000 33 H 3.108942 4.161381 0.000000 34 H 4.434601 5.023455 4.981049 0.000000 35 H 2.827886 7.126656 4.780251 3.483906 0.000000 36 H 7.860877 8.795391 8.574444 5.230628 5.211470 37 H 9.129055 8.393012 9.261686 5.632959 6.806454 38 H 11.022821 9.123139 10.880941 7.018064 8.931556 39 H 9.437784 7.382127 9.493405 5.012868 8.081816 40 H 7.130793 6.479249 7.590611 2.756866 5.632933 41 H 3.363414 5.279314 4.251747 3.182732 4.521264 42 H 3.383811 7.968739 4.847189 6.933350 6.052395 43 H 2.132495 7.987128 4.103329 6.554122 4.562684 44 H 2.799994 5.158774 2.678004 3.644721 2.561329 45 H 4.098941 4.602317 3.784066 2.559270 3.028788 46 H 4.242253 7.414988 6.258950 2.653834 3.060114 47 H 4.428870 8.596093 6.840338 3.882040 2.514174 48 H 3.069547 7.887972 5.750337 3.754817 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708595 2.455981 0.000000 39 H 6.282686 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470224 0.000000 41 H 8.221521 8.815274 10.099915 7.352062 5.457019 42 H 11.091006 12.233374 13.910218 11.583361 9.503073 43 H 9.723131 11.144936 13.113473 11.541430 9.239377 44 H 6.056268 7.087363 9.032873 8.286861 6.107802 45 H 4.864550 5.513131 7.318942 6.656133 4.598724 46 H 5.799051 6.885491 8.468965 6.399534 4.061845 47 H 5.351744 6.963010 8.869575 7.555335 5.164362 48 H 6.691933 8.110871 9.929641 8.105649 5.719867 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478716 5.974549 4.513850 0.000000 45 H 4.571378 7.186934 6.069486 1.770137 0.000000 46 H 3.490858 6.387342 6.050793 4.763295 4.411517 47 H 4.893555 6.870219 5.983303 4.909165 4.829097 48 H 3.557933 5.131664 4.545024 4.417847 4.744994 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299131 0.0724512 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4510051684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000016 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. 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 3.11D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2788 367. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000150 0.000000663 0.000000275 2 9 0.000000417 0.000001129 0.000000647 3 9 -0.000000310 0.000000386 -0.000000103 4 8 0.000000001 -0.000000141 -0.000000044 5 7 0.000000466 -0.000000282 0.000000469 6 7 0.000000590 -0.000000200 0.000000413 7 7 0.000001412 -0.000000474 0.000000626 8 7 -0.000000182 0.000000174 -0.000000096 9 7 -0.000000472 -0.000002072 -0.000001138 10 6 0.000001016 -0.000000856 0.000000044 11 6 0.000000817 -0.000000401 0.000000539 12 6 0.000000571 0.000000174 0.000000328 13 6 -0.000000167 0.000000430 0.000000175 14 6 -0.000000101 0.000000762 0.000000123 15 6 -0.000000704 0.000000821 -0.000000053 16 6 0.000000027 0.000000328 0.000000134 17 6 -0.000000036 0.000000182 -0.000000001 18 6 -0.000000209 -0.000000084 -0.000000043 19 6 -0.000000383 -0.000001826 -0.000000918 20 6 -0.000000228 -0.000000520 -0.000000357 21 6 -0.000000108 -0.000000668 -0.000000427 22 6 -0.000000250 -0.000001058 -0.000000514 23 6 -0.000000331 -0.000001333 -0.000000744 24 6 -0.000000493 -0.000001136 -0.000000876 25 6 -0.000000505 -0.000000734 -0.000000540 26 6 -0.000000021 0.000000538 0.000000200 27 6 -0.000000109 0.000000330 0.000000071 28 6 -0.000000297 0.000000643 0.000000089 29 6 -0.000000019 0.000000970 0.000000346 30 6 0.000000185 0.000001098 0.000000587 31 6 0.000000066 0.000000959 0.000000408 32 1 0.000000947 -0.000001117 0.000000177 33 1 0.000000888 0.000000281 0.000000545 34 1 -0.000000176 -0.000000106 -0.000000152 35 1 -0.000000008 0.000000968 0.000000366 36 1 -0.000000030 0.000000229 0.000000043 37 1 0.000000077 -0.000000522 -0.000000151 38 1 -0.000000051 -0.000001241 -0.000000492 39 1 -0.000000616 -0.000001350 -0.000000934 40 1 -0.000000507 -0.000000625 -0.000000568 41 1 -0.000000290 0.000000091 -0.000000144 42 1 -0.000000060 0.000001103 0.000000415 43 1 0.000000279 0.000001424 0.000000745 44 1 0.000000629 0.000000490 0.000000586 45 1 0.000000533 -0.000000019 0.000000294 46 1 -0.000000728 0.000000546 -0.000000257 47 1 -0.000000746 0.000001043 -0.000000068 48 1 -0.000000634 0.000001003 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 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 0.000000074 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 5.46D-12 DEPred=-1.39D-11 R=-3.92D-01 Trust test=-3.92D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.11417259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 -0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89731 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 0.00000 0.00000 -0.00000 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2.09439 A59 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000252 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.857512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978078 7.926408 6.673642 2 9 0 -1.989257 10.819232 2.821696 3 9 0 2.367736 9.376059 -0.054750 4 8 0 1.084464 8.418398 4.470006 5 7 0 1.125843 11.197508 5.089254 6 7 0 2.143273 10.918493 5.935563 7 7 0 2.702153 12.623047 4.566785 8 7 0 -0.492353 7.381524 6.489985 9 7 0 3.769329 4.254716 11.990094 10 6 0 3.060305 11.796595 5.583597 11 6 0 1.480245 12.213048 4.284112 12 6 0 -0.101820 10.427952 5.115923 13 6 0 -0.055081 9.191357 4.179724 14 6 0 -1.351199 8.339274 4.373893 15 6 0 -1.368978 7.117947 3.443982 16 6 0 -1.478360 7.879576 5.803358 17 6 0 -2.193862 7.228648 8.034157 18 6 0 -0.874544 7.012724 7.765490 19 6 0 2.985404 4.722514 11.278611 20 6 0 0.121013 6.429810 8.682264 21 6 0 -0.114479 6.371333 10.060176 22 6 0 0.818208 5.810025 10.914149 23 6 0 2.013893 5.301852 10.397244 24 6 0 2.264425 5.361890 9.023767 25 6 0 1.322486 5.922374 8.177977 26 6 0 0.069843 9.649359 2.730012 27 6 0 1.179011 9.294908 1.966260 28 6 0 1.283477 9.734327 0.658421 29 6 0 0.320690 10.524814 0.057915 30 6 0 -0.791109 10.885669 0.808389 31 6 0 -0.892898 10.445735 2.114709 32 1 0 4.018851 11.847972 6.080830 33 1 0 0.825204 12.618340 3.526571 34 1 0 0.912721 7.973417 5.322992 35 1 0 -2.207697 8.974798 4.140697 36 1 0 -2.744130 7.002845 8.934764 37 1 0 -1.027576 6.782088 10.475288 38 1 0 0.628863 5.770800 11.980397 39 1 0 3.191705 4.967714 8.624611 40 1 0 1.511255 5.963558 7.112530 41 1 0 1.954020 8.677460 2.398985 42 1 0 0.441061 10.847326 -0.969031 43 1 0 -1.579573 11.502629 0.394538 44 1 0 -0.929746 11.081053 4.841410 45 1 0 -0.239996 10.104682 6.146910 46 1 0 -0.486856 6.499193 3.616883 47 1 0 -2.259966 6.514120 3.627453 48 1 0 -1.377277 7.427900 2.397733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917691 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647829 4.234228 4.799721 0.000000 5 N 5.482020 3.871532 5.596495 2.847566 0.000000 6 N 5.977086 5.175308 6.189777 3.085354 1.352498 7 N 7.665656 5.320564 5.658035 4.506147 2.188581 8 N 2.551363 5.245465 7.415648 2.764376 4.375196 9 N 9.342028 12.661505 13.163240 9.005358 10.139624 10 C 7.254558 5.837928 6.174917 4.068937 2.084568 11 C 6.630367 4.014825 5.259456 3.819760 1.343568 12 C 4.117896 2.996496 5.825894 2.421319 1.449167 13 C 4.045198 2.869713 4.882103 1.407229 2.499294 14 C 2.847110 2.994432 5.875226 2.438843 3.849283 15 C 3.697772 3.804142 5.594929 2.960283 5.057062 16 C 1.734572 4.218163 7.165846 2.938745 4.277907 17 C 1.718390 6.332764 9.531525 4.986592 5.953549 18 C 2.540040 6.338232 8.789419 4.083362 5.355016 19 C 8.187416 11.551477 12.267113 7.976856 9.148314 20 C 3.984812 7.620139 9.490183 4.756663 6.053954 21 C 4.699688 8.700241 10.839811 6.072721 7.038497 22 C 6.072294 9.922792 11.637628 6.957117 7.940341 23 C 6.758200 10.190957 11.223571 6.760831 7.982615 24 C 6.291556 9.292044 9.926918 5.609928 7.129601 25 C 4.977351 7.977256 8.988787 4.476141 6.116038 26 C 5.273576 2.370001 3.620760 2.360572 3.012960 27 C 6.427567 3.618460 2.346089 2.654421 3.657295 28 C 7.590277 4.070327 1.346324 4.037258 4.668836 29 C 7.835906 3.614004 2.350049 4.948423 5.139569 30 C 6.923962 2.343795 3.605861 4.797149 4.700825 31 C 5.610601 1.356957 4.059864 3.683406 3.672655 32 H 8.042829 6.912136 6.817762 4.792427 3.126631 33 H 6.810523 3.413916 5.071258 4.312401 2.133337 34 H 4.118833 4.772486 5.744961 0.977286 3.239571 35 H 2.847529 2.278029 6.220722 3.355049 4.117365 36 H 2.453644 7.245981 10.610121 6.049461 6.881848 37 H 4.423397 8.706367 11.363914 6.572795 7.289891 38 H 6.768922 10.780678 12.683309 7.976422 8.785442 39 H 7.115221 9.734292 9.769531 5.797277 7.454989 40 H 4.919300 7.364945 7.984274 3.631987 5.624627 41 H 6.569807 4.507250 2.584573 2.261055 3.778104 42 H 8.867509 4.502982 2.590872 5.991393 6.106912 43 H 7.360185 2.554598 4.506152 5.763594 5.427037 44 H 4.183840 2.295725 6.144329 3.359273 2.073749 45 H 3.538278 3.824597 6.766960 2.722087 2.044119 46 H 4.193674 4.642442 5.468633 2.623016 5.181008 47 H 3.433585 4.388225 6.570003 3.939718 5.961098 48 H 4.592872 3.472089 4.882122 3.366834 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445678 6.432506 0.000000 9 N 9.149171 11.237142 7.628241 0.000000 10 C 1.317533 1.358382 5.738969 9.920981 0.000000 11 C 2.200630 1.319493 5.665743 11.311813 2.087747 12 C 2.439853 3.603090 3.364712 10.017429 3.477203 13 C 3.301323 4.419124 2.967155 9.999921 4.296947 14 C 4.615465 5.900642 2.476439 10.045394 5.733918 15 C 5.743521 6.938366 3.180579 10.374793 6.788685 16 C 4.729558 6.442539 1.300663 8.885582 5.999234 17 C 6.068756 8.068034 2.302818 7.749410 7.380899 18 C 5.264112 7.382424 1.381664 6.857073 6.567276 19 C 8.224810 10.370499 6.488148 1.157403 9.081928 20 C 5.637569 7.871190 2.467400 5.383585 6.858831 21 C 6.541142 8.786051 3.729549 4.825828 7.717026 22 C 7.255243 9.500291 4.874464 3.505105 8.323509 23 C 7.174258 9.384446 5.086548 2.591375 8.151555 24 C 6.358264 8.531161 4.254268 3.505662 7.339866 25 C 5.537447 7.735839 2.876122 4.827045 6.652616 26 C 4.023105 4.375570 4.426798 11.337438 4.657943 27 C 4.395588 4.489900 5.188312 11.514797 4.783600 28 C 5.476288 5.062871 6.534248 12.830137 5.627382 29 C 6.166323 5.513970 7.205057 13.913452 6.297308 30 C 5.907587 5.417278 6.681977 13.776707 6.202079 31 C 4.903138 4.865980 5.356572 12.553418 5.430085 32 H 2.098292 2.150992 6.361409 9.624926 1.081060 33 H 3.229556 2.145928 6.159709 12.257623 3.146792 34 H 3.250073 5.039144 1.920012 8.151025 4.392803 35 H 5.092194 6.131713 3.316638 10.936959 6.147874 36 H 6.943645 8.962583 3.345271 7.701455 8.240256 37 H 6.911818 9.107035 4.065517 5.629613 8.110776 38 H 8.082833 10.305991 5.830624 3.487281 9.118178 39 H 6.613770 8.678118 4.894424 3.488337 7.476539 40 H 5.131869 7.228268 2.532318 5.640006 6.225875 41 H 4.191113 4.563630 4.939683 10.716594 4.592888 42 H 7.111682 6.237867 8.277679 14.915724 7.120287 43 H 6.701026 6.082447 7.437744 14.683321 6.967153 44 H 3.266044 3.955231 4.073773 10.944582 4.121086 45 H 2.527237 4.182726 2.756261 9.189102 3.751250 46 H 5.641282 6.969482 3.005537 9.657300 6.671790 47 H 6.641866 7.926156 3.474325 10.554197 7.748311 48 H 6.090546 6.952416 4.187096 11.338873 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799089 2.544431 1.563224 0.000000 15 C 5.897792 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976852 2.526396 1.506938 2.481673 17 C 7.239209 4.809187 4.825273 3.916772 4.665018 18 C 6.686433 4.391024 4.275006 3.672855 4.350973 19 C 10.358408 8.947720 8.922404 8.919765 9.277939 20 C 7.391691 5.362237 5.284886 4.937158 5.489372 21 C 8.368495 6.395464 6.521946 6.142971 6.775340 22 C 9.240908 7.469346 7.586074 7.340189 7.892898 23 C 9.242282 7.658034 7.620135 7.538603 7.942913 24 C 8.367655 6.821682 6.596187 6.599916 6.886172 25 C 7.399977 5.630725 5.345088 5.240330 5.575310 26 C 3.313150 2.515601 1.525463 2.537327 2.998001 27 C 3.738812 3.583949 2.536362 3.621035 3.662659 28 C 4.396409 4.719056 3.806065 4.763656 4.651915 29 C 4.696322 5.076548 4.348405 5.118541 5.091873 30 C 4.359086 4.386282 3.844259 4.417085 4.634222 31 C 3.668993 3.103772 2.557281 3.122679 3.614940 32 H 3.131453 4.464016 5.221947 6.637924 7.639032 33 H 1.080374 2.860631 3.598017 4.874945 5.922464 34 H 4.401798 2.664004 1.930565 2.481930 3.077119 35 H 4.909964 2.738145 2.163834 1.091724 2.153314 36 H 8.162115 5.770329 5.884808 4.952559 5.661535 37 H 8.609016 6.547682 6.810613 6.305282 7.047597 38 H 10.072746 8.327302 8.545085 8.269015 8.869980 39 H 8.617650 7.278214 6.938141 7.076298 7.229263 40 H 6.859814 5.149687 4.633946 4.619287 4.804852 41 H 4.034668 3.830464 2.733425 3.865114 3.816598 42 H 5.526356 6.123501 5.431213 6.168416 6.054684 43 H 4.999596 5.062623 4.689743 5.088638 5.344988 44 H 2.720303 1.089660 2.184906 2.813102 4.225155 45 H 3.297643 1.089280 2.176735 2.737705 4.183421 46 H 6.079706 4.222620 2.784056 2.169343 1.091279 47 H 6.848223 4.710755 3.511996 2.171224 1.091846 48 H 5.884003 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254451 5.761922 10.288481 6.767379 27 C 4.877305 7.243278 6.561746 10.530419 7.377863 28 C 6.126844 8.530639 7.910411 11.866055 8.755182 29 C 6.576015 8.989334 8.553951 12.910128 9.549258 30 C 5.870146 8.219078 7.962909 12.722896 9.093105 31 C 4.531452 6.861634 6.611900 11.479267 7.764564 32 H 6.785609 7.984451 7.082585 8.880151 7.163595 33 H 5.739864 7.647344 7.230526 11.274070 8.085479 34 H 2.440661 4.189983 3.175381 7.094630 3.780772 35 H 2.120350 4.267114 4.331992 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742036 2.723898 4.581613 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673275 3.401499 40 H 3.784556 4.022157 2.686846 4.590156 2.148075 41 H 4.899755 7.145568 6.290588 9.775127 6.920364 42 H 7.639173 10.054603 9.629478 13.928092 10.619058 43 H 6.510920 8.775423 8.659517 13.611466 9.864679 44 H 3.387591 5.160683 5.010448 9.858852 6.122934 45 H 2.569566 3.956118 3.547204 8.105880 4.479178 46 H 2.769333 4.791480 4.198208 8.597398 5.102196 47 H 2.685133 4.464746 4.392191 9.447961 5.588137 48 H 3.436933 5.698753 5.407211 10.257782 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031858 9.070867 9.025884 7.925272 6.718620 27 C 8.702407 9.609334 9.366056 8.152004 7.069654 28 C 10.082510 10.990749 10.724971 9.489968 8.430672 29 C 10.839097 11.846290 11.706750 10.527127 9.387304 30 C 10.316619 11.422716 11.445225 10.360544 9.133039 31 C 8.963098 10.091968 10.173954 9.140528 7.882382 32 H 7.931784 8.370298 8.093390 7.335404 6.839673 33 H 9.088240 10.046368 10.106934 9.216648 8.168160 34 H 5.105167 5.995851 5.839338 4.726829 3.539156 35 H 6.797046 8.065454 8.393851 7.543034 6.170828 36 H 2.929236 4.246297 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056504 8.681616 7.414654 6.433202 42 H 11.915811 12.912266 12.744343 11.544293 10.425921 43 H 11.040890 12.199070 12.305151 11.267147 10.007153 44 H 7.076839 8.229048 8.539992 7.771980 6.543485 45 H 5.409927 6.503110 6.797980 6.086256 4.904925 46 H 6.455311 7.445014 7.325343 6.172309 4.940649 47 H 6.782582 7.941463 8.097254 7.135682 5.821631 48 H 7.837349 8.942428 8.944959 7.838031 6.554888 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626415 5.613601 6.430575 7.190456 7.201415 33 H 3.165426 3.688489 4.093145 4.082764 3.605985 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037380 4.989131 5.046226 4.094194 36 H 7.308996 8.318932 9.601065 10.029747 9.215670 37 H 8.331559 9.142584 10.508452 11.151120 10.504486 38 H 10.046161 10.630378 12.013542 12.839050 12.368992 39 H 8.149240 8.192019 9.477453 10.607185 10.581981 40 H 5.905021 6.139412 7.478376 8.484699 8.322876 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975421 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319639 3.649068 4.727861 5.433601 5.217411 47 H 4.007884 4.724289 5.633904 5.957101 5.405100 48 H 2.671974 3.194761 3.927393 4.236593 3.850425 31 32 33 34 35 31 C 0.000000 32 H 6.466967 0.000000 33 H 3.108929 4.161381 0.000000 34 H 4.434602 5.023399 4.980974 0.000000 35 H 2.827893 7.126651 4.780276 3.483906 0.000000 36 H 7.860896 8.795345 8.574524 5.230628 5.211472 37 H 9.129059 8.392906 9.261711 5.632955 6.806446 38 H 11.022820 9.122989 10.880925 7.018058 8.931549 39 H 9.437771 7.381933 9.493283 5.012854 8.081816 40 H 7.130784 6.479103 7.590514 2.756851 5.632937 41 H 3.363414 5.279361 4.251613 3.182734 4.521268 42 H 3.383811 7.968841 4.847112 6.933352 6.052405 43 H 2.132495 7.987210 4.103339 6.554123 4.562694 44 H 2.799979 5.158773 2.678041 3.644723 2.561341 45 H 4.098932 4.602304 3.784085 2.559276 3.028758 46 H 4.242239 7.414976 6.258883 2.653857 3.060114 47 H 4.428867 8.596079 6.840318 3.882054 2.514177 48 H 3.069536 7.887993 5.750293 3.754840 2.473948 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708598 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470223 0.000000 41 H 8.221517 8.815272 10.099909 7.352040 5.456997 42 H 11.091016 12.233376 13.910215 11.583344 9.503060 43 H 9.723153 11.144942 13.113473 11.541417 9.239370 44 H 6.056345 7.087401 9.032894 8.286850 6.107801 45 H 4.864587 5.513145 7.318949 6.656126 4.598719 46 H 5.799034 6.885501 8.468987 6.399576 4.061884 47 H 5.351711 6.963005 8.869584 7.555374 5.164396 48 H 6.691915 8.110873 9.929654 8.105684 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974526 4.513831 0.000000 45 H 4.571390 7.186931 6.069473 1.770137 0.000000 46 H 3.490845 6.387324 6.050778 4.763303 4.411522 47 H 4.893552 6.870218 5.983301 4.909180 4.829086 48 H 3.557941 5.131659 4.545011 4.417846 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521828051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000036 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2852 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1103 308. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 0.000000742 0.000000247 2 9 0.000000260 0.000001072 0.000000660 3 9 -0.000000469 0.000000441 -0.000000001 4 8 -0.000000346 0.000000131 -0.000000228 5 7 0.000001079 -0.000000201 0.000000465 6 7 0.000000633 -0.000000903 -0.000000275 7 7 0.000000933 -0.000000486 0.000000069 8 7 -0.000000160 -0.000000140 0.000000092 9 7 -0.000000438 -0.000002156 -0.000001088 10 6 0.000000643 -0.000000712 0.000000821 11 6 0.000000836 0.000000016 0.000000641 12 6 0.000000578 0.000000422 0.000000552 13 6 0.000000404 0.000000237 0.000000221 14 6 -0.000000258 0.000000527 0.000000092 15 6 -0.000000485 0.000000805 -0.000000100 16 6 -0.000000377 0.000000587 0.000000069 17 6 -0.000000016 0.000000282 0.000000085 18 6 -0.000000107 -0.000000032 -0.000000367 19 6 -0.000000477 -0.000001680 -0.000001010 20 6 -0.000000237 -0.000000494 -0.000000314 21 6 -0.000000085 -0.000000704 -0.000000350 22 6 -0.000000144 -0.000001106 -0.000000486 23 6 -0.000000357 -0.000001357 -0.000000760 24 6 -0.000000448 -0.000001191 -0.000000740 25 6 -0.000000433 -0.000000727 -0.000000572 26 6 0.000000028 0.000000590 0.000000277 27 6 -0.000000248 0.000000430 0.000000041 28 6 0.000000040 0.000000506 0.000000016 29 6 -0.000000126 0.000000960 0.000000414 30 6 0.000000113 0.000001166 0.000000508 31 6 0.000000312 0.000000940 0.000000491 32 1 0.000001056 -0.000001131 0.000000198 33 1 0.000000933 0.000000126 0.000000690 34 1 -0.000000195 -0.000000179 -0.000000168 35 1 -0.000000044 0.000000913 0.000000339 36 1 -0.000000064 0.000000256 0.000000069 37 1 0.000000061 -0.000000508 -0.000000163 38 1 -0.000000040 -0.000001236 -0.000000534 39 1 -0.000000661 -0.000001353 -0.000000924 40 1 -0.000000556 -0.000000620 -0.000000557 41 1 -0.000000278 0.000000070 -0.000000141 42 1 -0.000000039 0.000001101 0.000000375 43 1 0.000000289 0.000001421 0.000000725 44 1 0.000000664 0.000000378 0.000000594 45 1 0.000000468 0.000000142 0.000000354 46 1 -0.000000802 0.000000566 -0.000000274 47 1 -0.000000784 0.000001043 -0.000000072 48 1 -0.000000650 0.000001046 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 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 0.000000351 RMS 0.000000063 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 8.64D-12 DEPred=-5.86D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.62878143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67292 0.32708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 -0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 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 1.86276 -0.00000 0.00000 -0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 0.00000 2.00638 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 1.96771 -0.00000 0.00000 -0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 -0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 -0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 -0.00000 -0.00000 -0.00000 2.15749 A42 1.92821 0.00000 -0.00000 0.00000 -0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 0.00000 -0.00000 0.00000 2.09439 A59 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 -0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 -0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 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 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 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 -3.11454 D5 1.27099 -0.00000 0.00000 0.00000 0.00000 1.27100 D6 -0.83645 0.00000 0.00000 0.00000 0.00000 -0.83645 D7 -2.93527 0.00000 0.00000 0.00000 0.00000 -2.93527 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11823 0.00000 0.00001 0.00000 0.00001 3.11824 D10 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D11 -3.13402 -0.00000 -0.00000 -0.00000 -0.00000 -3.13402 D12 -3.11612 -0.00000 -0.00001 -0.00000 -0.00001 -3.11613 D13 0.03454 -0.00000 -0.00001 -0.00000 -0.00001 0.03453 D14 -1.55929 0.00000 0.00001 -0.00000 0.00001 -1.55928 D15 2.58154 0.00000 0.00002 -0.00000 0.00001 2.58155 D16 0.54191 0.00000 0.00002 -0.00000 0.00001 0.54193 D17 1.55260 0.00000 0.00002 -0.00000 0.00002 1.55262 D18 -0.58975 0.00000 0.00002 -0.00000 0.00002 -0.58973 D19 -2.62938 0.00000 0.00002 -0.00000 0.00002 -2.62935 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 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 -0.00000 -0.00000 -0.00000 -0.00000 -3.13512 D24 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 -0.00000 -0.00000 0.00000 -0.00000 3.13344 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 0.01303 D29 -3.14058 0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 0.92700 0.00000 0.00001 -0.00000 0.00001 0.92701 D31 3.04210 0.00000 0.00001 -0.00000 0.00001 3.04211 D32 -1.12250 0.00000 0.00001 -0.00000 0.00001 -1.12250 D33 3.05277 0.00000 0.00001 -0.00000 0.00001 3.05278 D34 -1.11532 0.00000 0.00001 -0.00000 0.00001 -1.11531 D35 1.00326 0.00000 0.00001 -0.00000 0.00001 1.00327 D36 -1.14012 -0.00000 0.00001 -0.00000 0.00001 -1.14012 D37 0.97497 -0.00000 0.00001 -0.00000 0.00001 0.97498 D38 3.09355 0.00000 0.00001 -0.00000 0.00001 3.09356 D39 -1.05511 0.00000 0.00000 0.00000 0.00000 -1.05511 D40 1.07477 0.00000 0.00000 0.00000 0.00000 1.07477 D41 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D42 3.11860 -0.00000 0.00000 0.00000 0.00000 3.11860 D43 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0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 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 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.487512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926431 6.673650 2 9 0 -1.989255 10.819226 2.821695 3 9 0 2.367743 9.376060 -0.054747 4 8 0 1.084467 8.418395 4.470007 5 7 0 1.125840 11.197513 5.089248 6 7 0 2.143282 10.918497 5.935541 7 7 0 2.702127 12.623078 4.566782 8 7 0 -0.492353 7.381517 6.489984 9 7 0 3.769319 4.254692 11.990091 10 6 0 3.060300 11.796615 5.583578 11 6 0 1.480220 12.213069 4.284117 12 6 0 -0.101818 10.427949 5.115924 13 6 0 -0.055078 9.191354 4.179725 14 6 0 -1.351195 8.339270 4.373893 15 6 0 -1.368970 7.117940 3.443985 16 6 0 -1.478358 7.879578 5.803359 17 6 0 -2.193857 7.228669 8.034165 18 6 0 -0.874542 7.012729 7.765492 19 6 0 2.985397 4.722495 11.278608 20 6 0 0.121012 6.429808 8.682265 21 6 0 -0.114476 6.371337 10.060178 22 6 0 0.818209 5.810024 10.914150 23 6 0 2.013888 5.301839 10.397243 24 6 0 2.264416 5.361871 9.023766 25 6 0 1.322479 5.922360 8.177976 26 6 0 0.069848 9.649357 2.730013 27 6 0 1.179017 9.294908 1.966262 28 6 0 1.283483 9.734326 0.658423 29 6 0 0.320695 10.524811 0.057916 30 6 0 -0.791105 10.885665 0.808389 31 6 0 -0.892895 10.445731 2.114709 32 1 0 4.018851 11.847996 6.080801 33 1 0 0.825165 12.618364 3.526589 34 1 0 0.912723 7.973410 5.322990 35 1 0 -2.207694 8.974792 4.140692 36 1 0 -2.744123 7.002878 8.934775 37 1 0 -1.027568 6.782101 10.475292 38 1 0 0.628867 5.770803 11.980398 39 1 0 3.191691 4.967686 8.624607 40 1 0 1.511245 5.963540 7.112529 41 1 0 1.954026 8.677461 2.398988 42 1 0 0.441066 10.847323 -0.969030 43 1 0 -1.579570 11.502623 0.394537 44 1 0 -0.929749 11.081045 4.841414 45 1 0 -0.239988 10.104679 6.146912 46 1 0 -0.486848 6.499187 3.616891 47 1 0 -2.259958 6.514114 3.627454 48 1 0 -1.377264 7.427891 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917680 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647826 4.234228 4.799720 0.000000 5 N 5.482006 3.871526 5.596490 2.847572 0.000000 6 N 5.977083 5.175302 6.189753 3.085350 1.352498 7 N 7.665639 5.320551 5.658045 4.506167 2.188581 8 N 2.551363 5.245465 7.415650 2.764378 4.375207 9 N 9.342028 12.661507 13.163242 9.005361 10.139644 10 C 7.254550 5.837918 6.174903 4.068946 2.084567 11 C 6.630346 4.014814 5.259473 3.819781 1.343568 12 C 4.117879 2.996498 5.825894 2.421319 1.449167 13 C 4.045192 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875226 2.438842 3.849284 15 C 3.697783 3.804145 5.594931 2.960280 5.057062 16 C 1.734572 4.218159 7.165846 2.938746 4.277908 17 C 1.718390 6.332756 9.531525 4.986590 5.953541 18 C 2.540040 6.338229 8.789419 4.083362 5.355020 19 C 8.187417 11.551479 12.267114 7.976858 9.148333 20 C 3.984813 7.620138 9.490184 4.756664 6.053963 21 C 4.699688 8.700239 10.839810 6.072721 7.038502 22 C 6.072294 9.922791 11.637627 6.957117 7.940350 23 C 6.758201 10.190958 11.223572 6.760833 7.982632 24 C 6.291556 9.292046 9.926922 5.609932 7.129622 25 C 4.977351 7.977257 8.988790 4.476146 6.116057 26 C 5.273571 2.370001 3.620760 2.360572 3.012955 27 C 6.427566 3.618460 2.346089 2.654421 3.657290 28 C 7.590275 4.070328 1.346324 4.037258 4.668830 29 C 7.835902 3.614004 2.350049 4.948422 5.139561 30 C 6.923956 2.343795 3.605861 4.797149 4.700817 31 C 5.610594 1.356957 4.059864 3.683406 3.672648 32 H 8.042826 6.912125 6.817739 4.792434 3.126631 33 H 6.810494 3.413903 5.071297 4.312425 2.133337 34 H 4.118830 4.772486 5.744960 0.977286 3.239582 35 H 2.847528 2.278027 6.220720 3.355049 4.117365 36 H 2.453644 7.245970 10.610122 6.049459 6.881836 37 H 4.423396 8.706364 11.363912 6.572793 7.289891 38 H 6.768922 10.780676 12.683308 7.976421 8.785450 39 H 7.115221 9.734296 9.769536 5.797283 7.455015 40 H 4.919300 7.364947 7.984280 3.631994 5.624650 41 H 6.569806 4.507250 2.584573 2.261054 3.778102 42 H 8.867506 4.502982 2.590871 5.991392 6.106904 43 H 7.360177 2.554598 4.506152 5.763593 5.427029 44 H 4.183814 2.295728 6.144332 3.359273 2.073748 45 H 3.538264 3.824602 6.766958 2.722085 2.044119 46 H 4.193684 4.642446 5.468639 2.623013 5.181010 47 H 3.433604 4.388225 6.570004 3.939716 5.961099 48 H 4.592883 3.472093 4.882121 3.366828 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432524 0.000000 9 N 9.149201 11.237184 7.628241 0.000000 10 C 1.317532 1.358382 5.738990 9.921025 0.000000 11 C 2.200630 1.319493 5.665756 11.311843 2.087747 12 C 2.439853 3.603090 3.364715 10.017434 3.477203 13 C 3.301317 4.419131 2.967157 9.999923 4.296948 14 C 4.615466 5.900647 2.476438 10.045393 5.733922 15 C 5.743517 6.938375 3.180573 10.374784 6.788688 16 C 4.729564 6.442544 1.300663 8.885582 5.999242 17 C 6.068759 8.068027 2.302818 7.749410 7.380900 18 C 5.264125 7.382434 1.381664 6.857073 6.567291 19 C 8.224838 10.370538 6.488148 1.157403 9.081969 20 C 5.637589 7.871211 2.467400 5.383585 6.858856 21 C 6.541160 8.786065 3.729550 4.825828 7.717047 22 C 7.255265 9.500313 4.874465 3.505105 8.323536 23 C 7.174285 9.384481 5.086548 2.591375 8.151593 24 C 6.358294 8.531203 4.254268 3.505662 7.339909 25 C 5.537474 7.735876 2.876121 4.827045 6.652654 26 C 4.023090 4.375572 4.426799 11.337440 4.657935 27 C 4.395568 4.489909 5.188314 11.514798 4.783590 28 C 5.476265 5.062875 6.534249 12.830139 5.627367 29 C 6.166302 5.513965 7.205057 13.913454 6.297290 30 C 5.907571 5.417268 6.681978 13.776710 6.202063 31 C 4.903124 4.865971 5.356573 12.553420 5.430072 32 H 2.098292 2.150992 6.361433 9.624980 1.081060 33 H 3.229555 2.145928 6.159718 12.257647 3.146792 34 H 3.250081 5.039169 1.920014 8.151027 4.392822 35 H 5.092196 6.131711 3.316639 10.936960 6.147875 36 H 6.943645 8.962570 3.345271 7.701455 8.240253 37 H 6.911831 9.107038 4.065518 5.629613 8.110789 38 H 8.082853 10.306008 5.830624 3.487281 9.118202 39 H 6.613803 8.678171 4.894423 3.488337 7.476590 40 H 5.131898 7.228311 2.532317 5.640006 6.225917 41 H 4.191093 4.563647 4.939685 10.716596 4.592883 42 H 7.111660 6.237862 8.277680 14.915726 7.120268 43 H 6.701011 6.082431 7.437744 14.683323 6.967135 44 H 3.266046 3.955226 4.073770 10.944584 4.121085 45 H 2.527242 4.182724 2.756266 9.189104 3.751252 46 H 5.641278 6.969497 3.005528 9.657287 6.671796 47 H 6.641865 7.926163 3.474319 10.554187 7.748315 48 H 6.090537 6.952421 4.187090 11.338863 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390988 1.551715 0.000000 14 C 4.799093 2.544432 1.563224 0.000000 15 C 5.897800 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976848 2.526395 1.506938 2.481673 17 C 7.239195 4.809174 4.825269 3.916772 4.665024 18 C 6.686436 4.391019 4.275004 3.672855 4.350972 19 C 10.358435 8.947725 8.922406 8.919764 9.277930 20 C 7.391703 5.362236 5.284886 4.937157 5.489368 21 C 8.368500 6.395461 6.521945 6.142970 6.775337 22 C 9.240920 7.469345 7.586073 7.340189 7.892893 23 C 9.242305 7.658038 7.620136 7.538602 7.942905 24 C 8.367685 6.821689 6.596190 6.599914 6.886162 25 C 7.400003 5.630730 5.345091 5.240328 5.575301 26 C 3.313157 2.515600 1.525463 2.537328 2.998003 27 C 3.738828 3.583948 2.536361 3.621036 3.662661 28 C 4.396422 4.719055 3.806065 4.763657 4.651917 29 C 4.696327 5.076548 4.348405 5.118541 5.091876 30 C 4.359083 4.386283 3.844259 4.417085 4.634225 31 C 3.668990 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464016 5.221947 6.637928 7.639034 33 H 1.080374 2.860629 3.598029 4.874948 5.922475 34 H 4.401820 2.664006 1.930565 2.481928 3.077111 35 H 4.909961 2.738148 2.163835 1.091724 2.153313 36 H 8.162095 5.770313 5.884802 4.952559 5.661543 37 H 8.609011 6.547675 6.810610 6.305282 7.047597 38 H 10.072753 8.327300 8.545084 8.269014 8.869977 39 H 8.617690 7.278223 6.938145 7.076297 7.229251 40 H 6.859847 5.149695 4.633950 4.619285 4.804841 41 H 4.034690 3.830463 2.733424 3.865114 3.816598 42 H 5.526360 6.123501 5.431213 6.168416 6.054686 43 H 4.999588 5.062625 4.689743 5.088637 5.344991 44 H 2.720296 1.089660 2.184906 2.813098 4.225153 45 H 3.297640 1.089280 2.176736 2.737709 4.183423 46 H 6.079720 4.222620 2.784057 2.169344 1.091279 47 H 6.848228 4.710755 3.511996 2.171224 1.091846 48 H 5.884011 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761921 10.288482 6.767379 27 C 4.877305 7.243277 6.561747 10.530420 7.377864 28 C 6.126844 8.530637 7.910411 11.866056 8.755183 29 C 6.576014 8.989331 8.553950 12.910130 9.549258 30 C 5.870144 8.219073 7.962907 12.722897 9.093104 31 C 4.531451 6.861628 6.611898 11.479269 7.764563 32 H 6.785619 7.984457 7.082605 8.880203 7.163626 33 H 5.739860 7.647323 7.230523 11.274092 8.085485 34 H 2.440661 4.189982 3.175381 7.094633 3.780773 35 H 2.120350 4.267114 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290588 9.775128 6.920366 42 H 7.639172 10.054601 9.629477 13.928093 10.619058 43 H 6.510918 8.775417 8.659515 13.611468 9.864678 44 H 3.387580 5.160661 5.010437 9.858853 6.122928 45 H 2.569566 3.956105 3.547199 8.105882 4.479176 46 H 2.769334 4.791485 4.198205 8.597385 5.102188 47 H 2.685135 4.464757 4.392193 9.447952 5.588134 48 H 3.436934 5.698759 5.407209 10.257772 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031856 9.070867 9.025885 7.925275 6.718623 27 C 8.702406 9.609334 9.366057 8.152007 7.069657 28 C 10.082509 10.990749 10.724972 9.489971 8.430675 29 C 10.839095 11.846289 11.706751 10.527130 9.387306 30 C 10.316617 11.422715 11.445226 10.360546 9.133042 31 C 8.963097 10.091968 10.173955 9.140531 7.882384 32 H 7.931812 8.370334 8.093437 7.335456 6.839717 33 H 9.088238 10.046373 10.106952 9.216674 8.168182 34 H 5.105167 5.995852 5.839340 4.726833 3.539160 35 H 6.797048 8.065456 8.393852 7.543035 6.170829 36 H 2.929235 4.246297 5.260324 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056504 8.681617 7.414658 6.433206 42 H 11.915810 12.912265 12.744344 11.544295 10.425923 43 H 11.040889 12.199069 12.305152 11.267149 10.007155 44 H 7.076830 8.229042 8.539991 7.771982 6.543486 45 H 5.409922 6.503107 6.797980 6.086260 4.904928 46 H 6.455305 7.445006 7.325332 6.172296 4.940637 47 H 6.782582 7.941460 8.097247 7.135671 5.821622 48 H 7.837345 8.942423 8.944950 7.838020 6.554878 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626404 5.613586 6.430554 7.190433 7.201395 33 H 3.165445 3.688522 4.093178 4.082787 3.605994 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037379 4.989129 5.046224 4.094191 36 H 7.308992 8.318930 9.601064 10.029744 9.215664 37 H 8.331556 9.142582 10.508449 11.151118 10.504483 38 H 10.046159 10.630376 12.013541 12.839048 12.368990 39 H 8.149245 8.192025 9.477458 10.607189 10.581985 40 H 5.905025 6.139418 7.478381 8.484703 8.322879 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987941 4.920311 4.975426 4.040134 45 H 3.460999 4.488556 5.708032 6.129172 5.423421 46 H 3.319644 3.649073 4.727867 5.433607 5.217417 47 H 4.007885 4.724291 5.633905 5.957102 5.405100 48 H 2.671975 3.194760 3.927394 4.236594 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466952 0.000000 33 H 3.108934 4.161381 0.000000 34 H 4.434602 5.023418 4.980996 0.000000 35 H 2.827891 7.126653 4.780269 3.483905 0.000000 36 H 7.860889 8.795349 8.574496 5.230626 5.211471 37 H 9.129056 8.392926 9.261699 5.632953 6.806449 38 H 11.022819 9.123022 10.880925 7.018058 8.931552 39 H 9.437775 7.381993 9.493319 5.012859 8.081816 40 H 7.130788 6.479150 7.590544 2.756857 5.632936 41 H 3.363414 5.279350 4.251650 3.182733 4.521267 42 H 3.383811 7.968815 4.847135 6.933351 6.052402 43 H 2.132495 7.987189 4.103338 6.554122 4.562691 44 H 2.799982 5.158773 2.678029 3.644723 2.561339 45 H 4.098934 4.602307 3.784079 2.559277 3.028767 46 H 4.242244 7.414981 6.258903 2.653848 3.060114 47 H 4.428868 8.596084 6.840324 3.882048 2.514176 48 H 3.069540 7.887988 5.750306 3.754830 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708597 2.455982 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950949 2.470223 0.000000 41 H 8.221517 8.815270 10.099907 7.352046 5.457004 42 H 11.091012 12.233374 13.910213 11.583348 9.503064 43 H 9.723145 11.144939 13.113472 11.541421 9.239372 44 H 6.056319 7.087388 9.032887 8.286855 6.107804 45 H 4.864571 5.513138 7.318945 6.656132 4.598725 46 H 5.799042 6.885498 8.468980 6.399560 4.061869 47 H 5.351725 6.963009 8.869583 7.555360 5.164383 48 H 6.691923 8.110873 9.929650 8.105671 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478707 5.974531 4.513836 0.000000 45 H 4.571387 7.186932 6.069476 1.770137 0.000000 46 H 3.490850 6.387330 6.050783 4.763301 4.411521 47 H 4.893553 6.870218 5.983302 4.909176 4.829090 48 H 3.557938 5.131661 4.545016 4.417847 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519859566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000011 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000026 0.000000618 0.000000267 2 9 0.000000354 0.000001118 0.000000667 3 9 -0.000000363 0.000000404 -0.000000074 4 8 -0.000000127 -0.000000027 -0.000000106 5 7 0.000000554 -0.000000361 0.000000388 6 7 0.000000766 -0.000000382 0.000000432 7 7 0.000001220 -0.000000748 0.000000506 8 7 -0.000000143 0.000000141 -0.000000142 9 7 -0.000000440 -0.000002103 -0.000001096 10 6 0.000000926 -0.000000668 0.000000170 11 6 0.000000975 0.000000071 0.000000484 12 6 0.000000429 0.000000163 0.000000393 13 6 0.000000077 0.000000282 0.000000150 14 6 -0.000000175 0.000000645 0.000000168 15 6 -0.000000606 0.000000852 -0.000000041 16 6 -0.000000215 0.000000507 0.000000020 17 6 -0.000000132 0.000000230 0.000000021 18 6 -0.000000238 -0.000000083 -0.000000046 19 6 -0.000000530 -0.000001711 -0.000001058 20 6 -0.000000225 -0.000000513 -0.000000327 21 6 -0.000000101 -0.000000710 -0.000000313 22 6 -0.000000100 -0.000001132 -0.000000560 23 6 -0.000000330 -0.000001351 -0.000000719 24 6 -0.000000478 -0.000001155 -0.000000686 25 6 -0.000000389 -0.000000754 -0.000000562 26 6 0.000000010 0.000000581 0.000000216 27 6 -0.000000141 0.000000378 0.000000004 28 6 -0.000000216 0.000000588 0.000000125 29 6 -0.000000022 0.000000953 0.000000364 30 6 0.000000173 0.000001138 0.000000517 31 6 0.000000136 0.000000934 0.000000465 32 1 0.000000918 -0.000001140 0.000000158 33 1 0.000000891 0.000000174 0.000000597 34 1 -0.000000153 -0.000000155 -0.000000128 35 1 -0.000000015 0.000000936 0.000000356 36 1 -0.000000041 0.000000221 0.000000044 37 1 0.000000049 -0.000000528 -0.000000161 38 1 -0.000000065 -0.000001241 -0.000000532 39 1 -0.000000648 -0.000001324 -0.000000938 40 1 -0.000000527 -0.000000608 -0.000000601 41 1 -0.000000297 0.000000086 -0.000000150 42 1 -0.000000055 0.000001104 0.000000403 43 1 0.000000278 0.000001432 0.000000738 44 1 0.000000624 0.000000468 0.000000579 45 1 0.000000515 0.000000057 0.000000362 46 1 -0.000000760 0.000000548 -0.000000271 47 1 -0.000000756 0.000001045 -0.000000072 48 1 -0.000000639 0.000001022 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 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 0.000000429 RMS 0.000000079 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 7.73D-12 DEPred=-1.49D-11 R=-5.20D-01 Trust test=-5.20D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.10961024D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 -0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 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 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 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D120 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000197 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.334105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978091 7.926371 6.673631 2 9 0 -1.989261 10.819241 2.821698 3 9 0 2.367725 9.376056 -0.054754 4 8 0 1.084455 8.418396 4.470002 5 7 0 1.125852 11.197493 5.089264 6 7 0 2.143260 10.918479 5.935599 7 7 0 2.702198 12.622991 4.566793 8 7 0 -0.492355 7.381534 6.489986 9 7 0 3.769350 4.254764 11.990099 10 6 0 3.060315 11.796556 5.583631 11 6 0 1.480288 12.213008 4.284105 12 6 0 -0.101822 10.427955 5.115921 13 6 0 -0.055089 9.191359 4.179723 14 6 0 -1.351209 8.339281 4.373893 15 6 0 -1.368998 7.117958 3.443975 16 6 0 -1.478367 7.879574 5.803355 17 6 0 -2.193872 7.228613 8.034145 18 6 0 -0.874548 7.012717 7.765485 19 6 0 2.985421 4.722553 11.278613 20 6 0 0.121014 6.429813 8.682261 21 6 0 -0.114486 6.371321 10.060171 22 6 0 0.818206 5.810025 10.914146 23 6 0 2.013905 5.301879 10.397244 24 6 0 2.264444 5.361932 9.023770 25 6 0 1.322500 5.922404 8.177978 26 6 0 0.069836 9.649361 2.730010 27 6 0 1.179001 9.294907 1.966257 28 6 0 1.283468 9.734327 0.658419 29 6 0 0.320684 10.524820 0.057914 30 6 0 -0.791113 10.885678 0.808390 31 6 0 -0.892903 10.445742 2.114710 32 1 0 4.018852 11.847927 6.080882 33 1 0 0.825270 12.618294 3.526541 34 1 0 0.912714 7.973420 5.322991 35 1 0 -2.207706 8.974810 4.140704 36 1 0 -2.744141 7.002793 8.934746 37 1 0 -1.027594 6.782055 10.475280 38 1 0 0.628855 5.770787 11.980392 39 1 0 3.191735 4.967778 8.624617 40 1 0 1.511276 5.963600 7.112533 41 1 0 1.954008 8.677456 2.398981 42 1 0 0.441056 10.847333 -0.969031 43 1 0 -1.579575 11.502642 0.394541 44 1 0 -0.929738 11.081065 4.841400 45 1 0 -0.240011 10.104688 6.146907 46 1 0 -0.486876 6.499201 3.616868 47 1 0 -2.259986 6.514133 3.627450 48 1 0 -1.377303 7.427917 2.397728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917710 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647832 4.234228 4.799720 0.000000 5 N 5.482045 3.871544 5.596499 2.847557 0.000000 6 N 5.977093 5.175322 6.189812 3.085361 1.352498 7 N 7.665683 5.320588 5.658017 4.506116 2.188581 8 N 2.551363 5.245464 7.415645 2.764371 4.375176 9 N 9.342028 12.661498 13.163231 9.005351 10.139580 10 C 7.254570 5.837948 6.174940 4.068926 2.084568 11 C 6.630403 4.014846 5.259423 3.819728 1.343568 12 C 4.117925 2.996496 5.825893 2.421320 1.449167 13 C 4.045209 2.869713 4.882103 1.407229 2.499292 14 C 2.847110 2.994432 5.875227 2.438843 3.849281 15 C 3.697754 3.804136 5.594927 2.960288 5.057060 16 C 1.734573 4.218168 7.165844 2.938744 4.277905 17 C 1.718390 6.332778 9.531525 4.986594 5.953562 18 C 2.540040 6.338237 8.789416 4.083360 5.355009 19 C 8.187417 11.551471 12.267104 7.976849 9.148273 20 C 3.984813 7.620140 9.490178 4.756659 6.053933 21 C 4.699688 8.700246 10.839811 6.072723 7.038487 22 C 6.072294 9.922794 11.637626 6.957117 7.940322 23 C 6.758201 10.190953 11.223563 6.760825 7.982579 24 C 6.291556 9.292036 9.926906 5.609915 7.129552 25 C 4.977351 7.977250 8.988775 4.476128 6.115995 26 C 5.273585 2.370001 3.620760 2.360572 3.012965 27 C 6.427571 3.618460 2.346089 2.654421 3.657298 28 C 7.590281 4.070327 1.346324 4.037258 4.668842 29 C 7.835914 3.614004 2.350049 4.948423 5.139578 30 C 6.923974 2.343795 3.605862 4.797149 4.700836 31 C 5.610615 1.356957 4.059864 3.683406 3.672666 32 H 8.042833 6.912156 6.817800 4.792421 3.126631 33 H 6.810571 3.413938 5.071188 4.312359 2.133337 34 H 4.118835 4.772486 5.744962 0.977286 3.239553 35 H 2.847531 2.278031 6.220726 3.355049 4.117365 36 H 2.453644 7.245998 10.610121 6.049464 6.881867 37 H 4.423397 8.706377 11.363919 6.572802 7.289897 38 H 6.768923 10.780682 12.683310 7.976425 8.785431 39 H 7.115221 9.734280 9.769513 5.797260 7.454928 40 H 4.919301 7.364936 7.984257 3.631965 5.624572 41 H 6.569807 4.507250 2.584573 2.261054 3.778102 42 H 8.867517 4.502982 2.590872 5.991392 6.106922 43 H 7.360199 2.554597 4.506153 5.763594 5.427050 44 H 4.183888 2.295722 6.144318 3.359273 2.073750 45 H 3.538302 3.824589 6.766964 2.722095 2.044118 46 H 4.193657 4.642435 5.468624 2.623019 5.181003 47 H 3.433556 4.388221 6.570003 3.939721 5.961096 48 H 4.592856 3.472078 4.882125 3.366842 5.264965 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445648 6.432474 0.000000 9 N 9.149111 11.237059 7.628241 0.000000 10 C 1.317532 1.358382 5.738934 9.920896 0.000000 11 C 2.200630 1.319494 5.665719 11.311754 2.087747 12 C 2.439852 3.603090 3.364706 10.017413 3.477202 13 C 3.301330 4.419113 2.967150 9.999913 4.296947 14 C 4.615463 5.900635 2.476440 10.045396 5.733914 15 C 5.743527 6.938353 3.180590 10.374812 6.788683 16 C 4.729547 6.442532 1.300663 8.885582 5.999222 17 C 6.068749 8.068045 2.302818 7.749410 7.380895 18 C 5.264088 7.382406 1.381664 6.857073 6.567248 19 C 8.224751 10.370423 6.488148 1.157403 9.081848 20 C 5.637530 7.871152 2.467400 5.383584 6.858785 21 C 6.541113 8.786028 3.729550 4.825828 7.716991 22 C 7.255205 9.500254 4.874465 3.505105 8.323461 23 C 7.174204 9.384380 5.086548 2.591374 8.151483 24 C 6.358199 8.531076 4.254269 3.505662 7.339779 25 C 5.537388 7.735767 2.876122 4.827045 6.652541 26 C 4.023126 4.375566 4.426795 11.337430 4.657957 27 C 4.395617 4.489884 5.188309 11.514788 4.783616 28 C 5.476321 5.062861 6.534245 12.830128 5.627405 29 C 6.166354 5.513975 7.205055 13.913444 6.297336 30 C 5.907613 5.417294 6.681976 13.776699 6.202106 31 C 4.903159 4.865993 5.356571 12.553410 5.430106 32 H 2.098292 2.150992 6.361370 9.624823 1.081060 33 H 3.229556 2.145928 6.159691 12.257571 3.146792 34 H 3.250062 5.039107 1.920006 8.151018 4.392777 35 H 5.092190 6.131716 3.316636 10.936956 6.147872 36 H 6.943642 8.962603 3.345271 7.701455 8.240258 37 H 6.911803 9.107036 4.065517 5.629613 8.110761 38 H 8.082801 10.305964 5.830624 3.487281 9.118138 39 H 6.613695 8.678011 4.894424 3.488337 7.476435 40 H 5.131803 7.228180 2.532319 5.640005 6.225788 41 H 4.191142 4.563601 4.939679 10.716585 4.592896 42 H 7.111714 6.237874 8.277678 14.915715 7.120317 43 H 6.701050 6.082471 7.437743 14.683313 6.967182 44 H 3.266040 3.955238 4.073778 10.944574 4.121087 45 H 2.527229 4.182728 2.756256 9.189095 3.751247 46 H 5.641289 6.969459 3.005553 9.657326 6.671783 47 H 6.641866 7.926146 3.474337 10.554219 7.748306 48 H 6.090560 6.952408 4.187106 11.338894 6.994815 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390965 1.551715 0.000000 14 C 4.799083 2.544432 1.563223 0.000000 15 C 5.897778 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976858 2.526397 1.506938 2.481672 17 C 7.239230 4.809209 4.825281 3.916773 4.665010 18 C 6.686426 4.391030 4.275007 3.672856 4.350977 19 C 10.358354 8.947707 8.922397 8.919767 9.277957 20 C 7.391667 5.362235 5.284884 4.937159 5.489382 21 C 8.368486 6.395471 6.521949 6.142972 6.775346 22 C 9.240887 7.469346 7.586074 7.340191 7.892908 23 C 9.242236 7.658024 7.620129 7.538605 7.942929 24 C 8.367591 6.821663 6.596176 6.599918 6.886192 25 C 7.399922 5.630708 5.345078 5.240332 5.575329 26 C 3.313136 2.515600 1.525463 2.537327 2.997998 27 C 3.738783 3.583949 2.536362 3.621035 3.662657 28 C 4.396384 4.719054 3.806065 4.763657 4.651912 29 C 4.696312 5.076547 4.348405 5.118542 5.091870 30 C 4.359089 4.386280 3.844260 4.417087 4.634217 31 C 3.668998 3.103771 2.557282 3.122680 3.614935 32 H 3.131453 4.464015 5.221950 6.637919 7.639032 33 H 1.080374 2.860632 3.597994 4.874938 5.922442 34 H 4.401764 2.664001 1.930564 2.481932 3.077129 35 H 4.909968 2.738142 2.163833 1.091724 2.153314 36 H 8.162145 5.770356 5.884817 4.952559 5.661524 37 H 8.609028 6.547699 6.810621 6.305284 7.047598 38 H 10.072735 8.327308 8.545088 8.269017 8.869988 39 H 8.617567 7.278186 6.938125 7.076300 7.229288 40 H 6.859743 5.149661 4.633930 4.619289 4.804877 41 H 4.034629 3.830464 2.733425 3.865113 3.816597 42 H 5.526347 6.123499 5.431213 6.168418 6.054680 43 H 4.999609 5.062622 4.689743 5.088639 5.344983 44 H 2.720312 1.089660 2.184907 2.813109 4.225158 45 H 3.297647 1.089280 2.176736 2.737700 4.183421 46 H 6.079682 4.222621 2.784054 2.169343 1.091279 47 H 6.848213 4.710755 3.511996 2.171225 1.091846 48 H 5.883990 4.244485 2.834340 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363600 0.000000 19 C 7.737611 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542403 4.933603 3.763196 2.452128 2.418944 25 C 4.161034 3.753897 2.487157 3.717376 1.398332 26 C 3.869694 6.254457 5.761923 10.288474 6.767377 27 C 4.877304 7.243280 6.561745 10.530411 7.377859 28 C 6.126844 8.530641 7.910410 11.866046 8.755179 29 C 6.576017 8.989339 8.553952 12.910120 9.549256 30 C 5.870149 8.219086 7.962911 12.722888 9.093104 31 C 4.531456 6.861643 6.611903 11.479260 7.764563 32 H 6.785592 7.984437 7.082550 8.880053 7.163537 33 H 5.739869 7.647377 7.230527 11.274023 8.085463 34 H 2.440660 4.189984 3.175379 7.094624 3.780768 35 H 2.120350 4.267115 4.331992 9.797959 5.703129 36 H 3.489490 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742036 2.723898 4.581613 2.158308 38 H 6.858800 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673275 3.401499 40 H 3.784556 4.022157 2.686847 4.590155 2.148076 41 H 4.899753 7.145567 6.290584 9.775118 6.920359 42 H 7.639175 10.054608 9.629479 13.928084 10.619056 43 H 6.510924 8.775433 8.659521 13.611459 9.864679 44 H 3.387609 5.160721 5.010467 9.858847 6.122943 45 H 2.569569 3.956140 3.547212 8.105874 4.479180 46 H 2.769334 4.791473 4.198215 8.597422 5.102211 47 H 2.685130 4.464730 4.392193 9.447982 5.588147 48 H 3.436933 5.698746 5.407215 10.257801 6.537318 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070867 9.025878 7.925261 6.718610 27 C 8.702408 9.609333 9.366049 8.151992 7.069642 28 C 10.082511 10.990748 10.724964 9.489956 8.430661 29 C 10.839099 11.846290 11.706744 10.527117 9.387294 30 C 10.316622 11.422717 11.445220 10.360534 9.133032 31 C 8.963102 10.091969 10.173949 9.140519 7.882374 32 H 7.931736 8.370235 8.093302 7.335303 6.839587 33 H 9.088242 10.046357 10.106896 9.216591 8.168111 34 H 5.105167 5.995850 5.839332 4.726818 3.539144 35 H 6.797044 8.065452 8.393849 7.543033 6.170827 36 H 2.929236 4.246297 5.260324 5.271269 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056502 8.681608 7.414641 6.433189 42 H 11.915813 12.912266 12.744337 11.544282 10.425912 43 H 11.040894 12.199071 12.305146 11.267138 10.007147 44 H 7.076856 8.229059 8.539990 7.771969 6.543478 45 H 5.409937 6.503116 6.797975 6.086244 4.904914 46 H 6.455322 7.445030 7.325366 6.172337 4.940675 47 H 6.782586 7.941472 8.097272 7.135707 5.821654 48 H 7.837355 8.942439 8.944976 7.838052 6.554906 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626434 5.613626 6.430610 7.190494 7.201449 33 H 3.165392 3.688430 4.093084 4.082721 3.605967 34 H 3.200433 3.617306 4.999649 5.880576 5.636124 35 H 2.762657 4.037384 4.989135 5.046232 4.094199 36 H 7.309004 8.318935 9.601068 10.029754 9.215681 37 H 8.331566 9.142590 10.508458 11.151128 10.504494 38 H 10.046163 10.630380 12.013544 12.839052 12.368995 39 H 8.149225 8.192002 9.477436 10.607169 10.581967 40 H 5.905006 6.139395 7.478360 8.484685 8.322864 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739870 3.987930 4.920296 4.975409 4.040119 45 H 3.460999 4.488561 5.708035 6.129170 5.423414 46 H 3.319631 3.649060 4.727852 5.433591 5.217402 47 H 4.007883 4.724288 5.633903 5.957101 5.405098 48 H 2.671973 3.194763 3.927394 4.236590 3.850419 31 32 33 34 35 31 C 0.000000 32 H 6.466992 0.000000 33 H 3.108918 4.161381 0.000000 34 H 4.434602 5.023375 4.980937 0.000000 35 H 2.827897 7.126648 4.780284 3.483906 0.000000 36 H 7.860908 8.795336 8.574569 5.230629 5.211473 37 H 9.129068 8.392878 9.261736 5.632959 6.806445 38 H 11.022823 9.122934 10.880925 7.018059 8.931547 39 H 9.437757 7.381813 9.493205 5.012839 8.081815 40 H 7.130772 6.479008 7.590448 2.756831 5.632937 41 H 3.363414 5.279382 4.251547 3.182734 4.521270 42 H 3.383811 7.968883 4.847070 6.933353 6.052411 43 H 2.132495 7.987245 4.103338 6.554123 4.562699 44 H 2.799970 5.158772 2.678055 3.644724 2.561345 45 H 4.098927 4.602299 3.784093 2.559280 3.028745 46 H 4.242230 7.414973 6.258849 2.653871 3.060114 47 H 4.428865 8.596075 6.840305 3.882062 2.514179 48 H 3.069529 7.888004 5.750266 3.754853 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282682 4.951695 4.298186 0.000000 40 H 4.744361 4.292295 4.950949 2.470223 0.000000 41 H 8.221516 8.815277 10.099910 7.352022 5.456977 42 H 11.091022 12.233384 13.910217 11.583328 9.503047 43 H 9.723166 11.144951 13.113476 11.541403 9.239359 44 H 6.056388 7.087430 9.032910 8.286830 6.107785 45 H 4.864613 5.513164 7.318959 6.656108 4.598701 46 H 5.799024 6.885507 8.469001 6.399609 4.061916 47 H 5.351690 6.962999 8.869589 7.555406 5.164427 48 H 6.691905 8.110875 9.929662 8.105710 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478699 5.974514 4.513820 0.000000 45 H 4.571397 7.186929 6.069467 1.770137 0.000000 46 H 3.490839 6.387314 6.050768 4.763306 4.411528 47 H 4.893552 6.870217 5.983300 4.909186 4.829084 48 H 3.557947 5.131657 4.545003 4.417844 4.744985 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299124 0.0724520 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4528186726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000029 -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3427 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3125 1509. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000079 0.000000757 0.000000225 2 9 0.000000270 0.000001050 0.000000671 3 9 -0.000000521 0.000000461 0.000000034 4 8 -0.000000386 0.000000187 -0.000000180 5 7 0.000000982 -0.000000126 0.000000340 6 7 0.000000671 -0.000000930 -0.000000270 7 7 0.000000693 -0.000000435 0.000000149 8 7 -0.000000083 -0.000000293 0.000000126 9 7 -0.000000433 -0.000002165 -0.000001083 10 6 0.000000810 -0.000000760 0.000000798 11 6 0.000001043 0.000000089 0.000000625 12 6 0.000000449 0.000000314 0.000000522 13 6 0.000000529 0.000000261 0.000000201 14 6 -0.000000298 0.000000408 0.000000149 15 6 -0.000000411 0.000000834 -0.000000085 16 6 -0.000000584 0.000000714 0.000000077 17 6 -0.000000034 0.000000338 0.000000074 18 6 -0.000000068 -0.000000026 -0.000000435 19 6 -0.000000521 -0.000001650 -0.000001040 20 6 -0.000000227 -0.000000501 -0.000000289 21 6 -0.000000085 -0.000000693 -0.000000364 22 6 -0.000000068 -0.000001129 -0.000000526 23 6 -0.000000353 -0.000001361 -0.000000743 24 6 -0.000000474 -0.000001198 -0.000000678 25 6 -0.000000422 -0.000000746 -0.000000572 26 6 -0.000000074 0.000000609 0.000000308 27 6 -0.000000223 0.000000434 0.000000015 28 6 0.000000130 0.000000477 -0.000000020 29 6 -0.000000167 0.000000976 0.000000428 30 6 0.000000135 0.000001158 0.000000485 31 6 0.000000307 0.000000940 0.000000518 32 1 0.000001082 -0.000001120 0.000000202 33 1 0.000000928 0.000000085 0.000000738 34 1 -0.000000182 -0.000000198 -0.000000167 35 1 -0.000000069 0.000000901 0.000000313 36 1 -0.000000057 0.000000269 0.000000072 37 1 0.000000051 -0.000000491 -0.000000171 38 1 -0.000000046 -0.000001225 -0.000000536 39 1 -0.000000676 -0.000001356 -0.000000929 40 1 -0.000000577 -0.000000609 -0.000000565 41 1 -0.000000269 0.000000066 -0.000000140 42 1 -0.000000039 0.000001099 0.000000378 43 1 0.000000297 0.000001411 0.000000721 44 1 0.000000651 0.000000406 0.000000592 45 1 0.000000510 0.000000121 0.000000369 46 1 -0.000000828 0.000000562 -0.000000287 47 1 -0.000000799 0.000001032 -0.000000075 48 1 -0.000000647 0.000001054 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002165 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 0.000000082 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -3.59D-11 DEPred=-4.33D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.30892958D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45669 0.54331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 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 2.95406 0.00000 0.00000 0.00000 0.00000 2.95406 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 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000100 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.125458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978079 7.926407 6.673643 2 9 0 -1.989259 10.819231 2.821695 3 9 0 2.367736 9.376059 -0.054749 4 8 0 1.084461 8.418397 4.470006 5 7 0 1.125845 11.197505 5.089255 6 7 0 2.143269 10.918491 5.935570 7 7 0 2.702160 12.623036 4.566785 8 7 0 -0.492355 7.381525 6.489985 9 7 0 3.769333 4.254722 11.990092 10 6 0 3.060305 11.796590 5.583604 11 6 0 1.480253 12.213039 4.284108 12 6 0 -0.101821 10.427953 5.115922 13 6 0 -0.055083 9.191357 4.179724 14 6 0 -1.351202 8.339275 4.373893 15 6 0 -1.368981 7.117948 3.443981 16 6 0 -1.478362 7.879577 5.803358 17 6 0 -2.193863 7.228647 8.034157 18 6 0 -0.874545 7.012724 7.765490 19 6 0 2.985408 4.722520 11.278609 20 6 0 0.121013 6.429810 8.682263 21 6 0 -0.114480 6.371329 10.060175 22 6 0 0.818208 5.810023 10.914147 23 6 0 2.013896 5.301856 10.397242 24 6 0 2.264429 5.361898 9.023767 25 6 0 1.322488 5.922380 8.177977 26 6 0 0.069842 9.649359 2.730012 27 6 0 1.179010 9.294908 1.966261 28 6 0 1.283477 9.734327 0.658422 29 6 0 0.320690 10.524815 0.057915 30 6 0 -0.791109 10.885670 0.808389 31 6 0 -0.892899 10.445735 2.114709 32 1 0 4.018848 11.847968 6.080843 33 1 0 0.825217 12.618327 3.526561 34 1 0 0.912718 7.973415 5.322991 35 1 0 -2.207700 8.974799 4.140697 36 1 0 -2.744131 7.002844 8.934764 37 1 0 -1.027579 6.782079 10.475287 38 1 0 0.628862 5.770794 11.980395 39 1 0 3.191711 4.967727 8.624610 40 1 0 1.511259 5.963567 7.112530 41 1 0 1.954019 8.677460 2.398986 42 1 0 0.441062 10.847327 -0.969030 43 1 0 -1.579573 11.502630 0.394538 44 1 0 -0.929745 11.081055 4.841406 45 1 0 -0.240001 10.104686 6.146910 46 1 0 -0.486860 6.499193 3.616882 47 1 0 -2.259970 6.514122 3.627452 48 1 0 -1.377280 7.427902 2.397732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917692 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647828 4.234228 4.799720 0.000000 5 N 5.482021 3.871535 5.596492 2.847564 0.000000 6 N 5.977084 5.175312 6.189782 3.085356 1.352498 7 N 7.665657 5.320570 5.658027 4.506141 2.188581 8 N 2.551363 5.245465 7.415647 2.764375 4.375194 9 N 9.342028 12.661503 13.163235 9.005355 10.139616 10 C 7.254556 5.837933 6.174921 4.068937 2.084567 11 C 6.630371 4.014830 5.259444 3.819753 1.343568 12 C 4.117898 2.996497 5.825893 2.421319 1.449167 13 C 4.045199 2.869713 4.882103 1.407229 2.499293 14 C 2.847111 2.994432 5.875227 2.438843 3.849283 15 C 3.697772 3.804140 5.594930 2.960283 5.057061 16 C 1.734572 4.218163 7.165846 2.938745 4.277907 17 C 1.718390 6.332766 9.531525 4.986591 5.953549 18 C 2.540040 6.338232 8.789418 4.083361 5.355014 19 C 8.187417 11.551476 12.267108 7.976853 9.148306 20 C 3.984813 7.620139 9.490181 4.756661 6.053950 21 C 4.699688 8.700243 10.839810 6.072721 7.038497 22 C 6.072295 9.922793 11.637626 6.957116 7.940339 23 C 6.758201 10.190956 11.223567 6.760829 7.982609 24 C 6.291556 9.292042 9.926913 5.609924 7.129591 25 C 4.977351 7.977253 8.988782 4.476137 6.116029 26 C 5.273577 2.370001 3.620760 2.360572 3.012959 27 C 6.427568 3.618460 2.346089 2.654421 3.657292 28 C 7.590278 4.070327 1.346324 4.037258 4.668834 29 C 7.835908 3.614004 2.350049 4.948423 5.139568 30 C 6.923964 2.343795 3.605862 4.797149 4.700826 31 C 5.610603 1.356957 4.059864 3.683406 3.672656 32 H 8.042826 6.912141 6.817769 4.792429 3.126631 33 H 6.810528 3.413920 5.071237 4.312390 2.133337 34 H 4.118832 4.772486 5.744961 0.977286 3.239569 35 H 2.847530 2.278028 6.220723 3.355049 4.117366 36 H 2.453644 7.245982 10.610121 6.049460 6.881848 37 H 4.423397 8.706371 11.363915 6.572797 7.289895 38 H 6.768923 10.780680 12.683308 7.976422 8.785442 39 H 7.115221 9.734288 9.769524 5.797272 7.454976 40 H 4.919301 7.364941 7.984268 3.631980 5.624614 41 H 6.569807 4.507250 2.584573 2.261054 3.778100 42 H 8.867511 4.502982 2.590871 5.991392 6.106911 43 H 7.360187 2.554598 4.506152 5.763593 5.427039 44 H 4.183846 2.295725 6.144324 3.359272 2.073750 45 H 3.538279 3.824596 6.766961 2.722090 2.044119 46 H 4.193674 4.642440 5.468633 2.623016 5.181006 47 H 3.433585 4.388223 6.570004 3.939718 5.961097 48 H 4.592872 3.472085 4.882124 3.366834 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445675 6.432501 0.000000 9 N 9.149161 11.237127 7.628241 0.000000 10 C 1.317532 1.358382 5.738965 9.920966 0.000000 11 C 2.200630 1.319493 5.665739 11.311803 2.087747 12 C 2.439853 3.603090 3.364712 10.017426 3.477202 13 C 3.301324 4.419121 2.967154 9.999918 4.296948 14 C 4.615465 5.900641 2.476439 10.045394 5.733919 15 C 5.743522 6.938363 3.180580 10.374794 6.788686 16 C 4.729556 6.442538 1.300663 8.885582 5.999232 17 C 6.068751 8.068033 2.302818 7.749411 7.380894 18 C 5.264107 7.382421 1.381664 6.857073 6.567270 19 C 8.224799 10.370486 6.488148 1.157403 9.081914 20 C 5.637562 7.871184 2.467400 5.383584 6.858823 21 C 6.541138 8.786049 3.729550 4.825828 7.717021 22 C 7.255238 9.500286 4.874465 3.505104 8.323501 23 C 7.174249 9.384435 5.086548 2.591374 8.151543 24 C 6.358252 8.531144 4.254268 3.505662 7.339850 25 C 5.537436 7.735825 2.876121 4.827045 6.652602 26 C 4.023108 4.375568 4.426797 11.337435 4.657946 27 C 4.395592 4.489894 5.188312 11.514792 4.783603 28 C 5.476292 5.062866 6.534247 12.830133 5.627386 29 C 6.166328 5.513968 7.205056 13.913448 6.297312 30 C 5.907591 5.417279 6.681977 13.776704 6.202084 31 C 4.903141 4.865981 5.356572 12.553416 5.430089 32 H 2.098292 2.150992 6.361404 9.624909 1.081060 33 H 3.229555 2.145928 6.159706 12.257613 3.146792 34 H 3.250074 5.039140 1.920010 8.151022 4.392803 35 H 5.092194 6.131714 3.316638 10.936958 6.147874 36 H 6.943640 8.962583 3.345271 7.701455 8.240251 37 H 6.911817 9.107038 4.065518 5.629613 8.110775 38 H 8.082829 10.305989 5.830624 3.487281 9.118172 39 H 6.613755 8.678097 4.894423 3.488337 7.476520 40 H 5.131856 7.228250 2.532317 5.640006 6.225858 41 H 4.191117 4.563622 4.939682 10.716589 4.592890 42 H 7.111686 6.237865 8.277679 14.915719 7.120292 43 H 6.701030 6.082450 7.437743 14.683318 6.967158 44 H 3.266043 3.955232 4.073776 10.944582 4.121085 45 H 2.527235 4.182726 2.756264 9.189103 3.751249 46 H 5.641284 6.969478 3.005538 9.657302 6.671790 47 H 6.641866 7.926154 3.474326 10.554199 7.748311 48 H 6.090548 6.952413 4.187096 11.338874 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390976 1.551715 0.000000 14 C 4.799088 2.544432 1.563224 0.000000 15 C 5.897788 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976853 2.526396 1.506938 2.481673 17 C 7.239210 4.809189 4.825273 3.916772 4.665019 18 C 6.686431 4.391024 4.275005 3.672855 4.350974 19 C 10.358398 8.947718 8.922402 8.919765 9.277940 20 C 7.391687 5.362237 5.284885 4.937158 5.489373 21 C 8.368495 6.395467 6.521947 6.142971 6.775340 22 C 9.240906 7.469347 7.586074 7.340190 7.892899 23 C 9.242274 7.658033 7.620132 7.538603 7.942914 24 C 8.367642 6.821679 6.596183 6.599915 6.886174 25 C 7.399965 5.630721 5.345085 5.240329 5.575312 26 C 3.313145 2.515600 1.525463 2.537328 2.998001 27 C 3.738803 3.583948 2.536362 3.621036 3.662660 28 C 4.396400 4.719054 3.806065 4.763657 4.651915 29 C 4.696316 5.076547 4.348405 5.118542 5.091874 30 C 4.359084 4.386281 3.844260 4.417086 4.634222 31 C 3.668992 3.103772 2.557282 3.122680 3.614940 32 H 3.131453 4.464015 5.221949 6.637925 7.639034 33 H 1.080374 2.860631 3.598010 4.874942 5.922457 34 H 4.401793 2.664005 1.930565 2.481929 3.077118 35 H 4.909965 2.738146 2.163834 1.091724 2.153313 36 H 8.162117 5.770331 5.884808 4.952559 5.661535 37 H 8.609021 6.547688 6.810615 6.305284 7.047597 38 H 10.072746 8.327305 8.545086 8.269015 8.869981 39 H 8.617632 7.278208 6.938136 7.076297 7.229265 40 H 6.859798 5.149680 4.633940 4.619286 4.804855 41 H 4.034657 3.830463 2.733424 3.865114 3.816598 42 H 5.526350 6.123499 5.431213 6.168417 6.054684 43 H 4.999597 5.062623 4.689743 5.088638 5.344987 44 H 2.720304 1.089660 2.184906 2.813104 4.225156 45 H 3.297644 1.089280 2.176737 2.737706 4.183423 46 H 6.079700 4.222621 2.784056 2.169343 1.091279 47 H 6.848220 4.710756 3.511996 2.171224 1.091846 48 H 5.883999 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717572 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542403 4.933604 3.763196 2.452127 2.418944 25 C 4.161033 3.753897 2.487157 3.717376 1.398332 26 C 3.869692 6.254452 5.761922 10.288478 6.767378 27 C 4.877305 7.243278 6.561746 10.530415 7.377861 28 C 6.126844 8.530639 7.910410 11.866050 8.755181 29 C 6.576016 8.989335 8.553950 12.910124 9.549257 30 C 5.870147 8.219079 7.962909 12.722893 9.093104 31 C 4.531453 6.861635 6.611900 11.479265 7.764563 32 H 6.785606 7.984444 7.082578 8.880134 7.163584 33 H 5.739863 7.647347 7.230525 11.274061 8.085475 34 H 2.440660 4.189982 3.175379 7.094628 3.780770 35 H 2.120350 4.267115 4.331993 9.797961 5.703130 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784555 4.022157 2.686846 4.590155 2.148075 41 H 4.899755 7.145568 6.290586 9.775122 6.920362 42 H 7.639174 10.054604 9.629478 13.928088 10.619056 43 H 6.510921 8.775424 8.659518 13.611464 9.864679 44 H 3.387594 5.160689 5.010452 9.858853 6.122937 45 H 2.569568 3.956120 3.547207 8.105881 4.479181 46 H 2.769334 4.791480 4.198209 8.597399 5.102197 47 H 2.685133 4.464746 4.392193 9.447964 5.588139 48 H 3.436933 5.698754 5.407211 10.257783 6.537308 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031858 9.070867 9.025882 7.925268 6.718617 27 C 8.702407 9.609333 9.366053 8.151999 7.069649 28 C 10.082510 10.990748 10.724968 9.489963 8.430668 29 C 10.839097 11.846289 11.706747 10.527123 9.387300 30 C 10.316620 11.422716 11.445223 10.360540 9.133037 31 C 8.963100 10.091969 10.173952 9.140525 7.882379 32 H 7.931776 8.370288 8.093375 7.335386 6.839658 33 H 9.088241 10.046367 10.106927 9.216635 8.168148 34 H 5.105167 5.995851 5.839336 4.726826 3.539152 35 H 6.797047 8.065455 8.393851 7.543034 6.170828 36 H 2.929236 4.246297 5.260325 5.271270 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056502 8.681612 7.414649 6.433197 42 H 11.915812 12.912265 12.744340 11.544288 10.425917 43 H 11.040892 12.199070 12.305150 11.267144 10.007151 44 H 7.076845 8.229053 8.539993 7.771978 6.543484 45 H 5.409931 6.503114 6.797981 6.086256 4.904925 46 H 6.455311 7.445014 7.325345 6.172312 4.940651 47 H 6.782583 7.941464 8.097257 7.135685 5.821635 48 H 7.837349 8.942428 8.944960 7.838032 6.554889 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626420 5.613606 6.430582 7.190463 7.201422 33 H 3.165415 3.688471 4.093126 4.082749 3.605977 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762655 4.037381 4.989132 5.046227 4.094195 36 H 7.308997 8.318932 9.601066 10.029748 9.215671 37 H 8.331561 9.142586 10.508453 11.151123 10.504489 38 H 10.046161 10.630377 12.013542 12.839050 12.368993 39 H 8.149235 8.192013 9.477446 10.607179 10.581976 40 H 5.905015 6.139406 7.478371 8.484693 8.322871 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739874 3.987935 4.920303 4.975416 4.040126 45 H 3.460999 4.488558 5.708034 6.129171 5.423418 46 H 3.319638 3.649068 4.727861 5.433600 5.217411 47 H 4.007884 4.724290 5.633904 5.957102 5.405099 48 H 2.671974 3.194762 3.927394 4.236593 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466973 0.000000 33 H 3.108923 4.161381 0.000000 34 H 4.434602 5.023399 4.980966 0.000000 35 H 2.827893 7.126652 4.780276 3.483905 0.000000 36 H 7.860897 8.795338 8.574529 5.230626 5.211472 37 H 9.129062 8.392902 9.261719 5.632956 6.806448 38 H 11.022821 9.122980 10.880927 7.018058 8.931550 39 H 9.437766 7.381912 9.493265 5.012849 8.081815 40 H 7.130780 6.479086 7.590498 2.756844 5.632935 41 H 3.363414 5.279366 4.251594 3.182733 4.521268 42 H 3.383811 7.968848 4.847098 6.933352 6.052406 43 H 2.132495 7.987217 4.103335 6.554122 4.562695 44 H 2.799976 5.158772 2.678042 3.644725 2.561343 45 H 4.098931 4.602303 3.784086 2.559280 3.028758 46 H 4.242238 7.414978 6.258874 2.653857 3.060114 47 H 4.428866 8.596080 6.840312 3.882053 2.514177 48 H 3.069535 7.887996 5.750283 3.754839 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708598 2.455981 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950948 2.470223 0.000000 41 H 8.221517 8.815273 10.099908 7.352033 5.456991 42 H 11.091016 12.233379 13.910215 11.583337 9.503055 43 H 9.723154 11.144945 13.113474 11.541412 9.239365 44 H 6.056351 7.087410 9.032901 8.286845 6.107797 45 H 4.864589 5.513152 7.318954 6.656124 4.598716 46 H 5.799034 6.885501 8.468987 6.399579 4.061887 47 H 5.351711 6.963004 8.869585 7.555378 5.164401 48 H 6.691916 8.110874 9.929654 8.105686 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478702 5.974522 4.513827 0.000000 45 H 4.571392 7.186930 6.069471 1.770137 0.000000 46 H 3.490846 6.387324 6.050777 4.763304 4.411525 47 H 4.893553 6.870218 5.983301 4.909181 4.829088 48 H 3.557942 5.131660 4.545010 4.417845 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724518 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524685735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000019 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000021 0.000000683 0.000000251 2 9 0.000000344 0.000001098 0.000000657 3 9 -0.000000389 0.000000417 -0.000000057 4 8 -0.000000194 0.000000030 -0.000000108 5 7 0.000000764 -0.000000331 0.000000464 6 7 0.000000543 -0.000000458 0.000000049 7 7 0.000001221 -0.000000482 0.000000467 8 7 -0.000000187 0.000000008 -0.000000046 9 7 -0.000000495 -0.000002087 -0.000001143 10 6 0.000000968 -0.000000797 0.000000353 11 6 0.000000767 -0.000000149 0.000000610 12 6 0.000000547 0.000000282 0.000000403 13 6 0.000000139 0.000000316 0.000000128 14 6 -0.000000196 0.000000606 0.000000147 15 6 -0.000000571 0.000000852 -0.000000047 16 6 -0.000000203 0.000000494 0.000000093 17 6 -0.000000091 0.000000256 0.000000065 18 6 -0.000000118 -0.000000055 -0.000000243 19 6 -0.000000365 -0.000001795 -0.000000902 20 6 -0.000000230 -0.000000516 -0.000000321 21 6 -0.000000104 -0.000000688 -0.000000364 22 6 -0.000000183 -0.000001087 -0.000000529 23 6 -0.000000358 -0.000001337 -0.000000763 24 6 -0.000000483 -0.000001158 -0.000000778 25 6 -0.000000453 -0.000000732 -0.000000570 26 6 -0.000000017 0.000000577 0.000000218 27 6 -0.000000200 0.000000397 0.000000055 28 6 -0.000000127 0.000000555 0.000000097 29 6 -0.000000055 0.000000965 0.000000361 30 6 0.000000147 0.000001137 0.000000540 31 6 0.000000209 0.000000905 0.000000500 32 1 0.000000990 -0.000001120 0.000000168 33 1 0.000000893 0.000000204 0.000000612 34 1 -0.000000162 -0.000000170 -0.000000138 35 1 -0.000000028 0.000000926 0.000000342 36 1 -0.000000054 0.000000242 0.000000062 37 1 0.000000057 -0.000000519 -0.000000160 38 1 -0.000000057 -0.000001241 -0.000000510 39 1 -0.000000637 -0.000001341 -0.000000934 40 1 -0.000000536 -0.000000609 -0.000000574 41 1 -0.000000289 0.000000084 -0.000000154 42 1 -0.000000050 0.000001105 0.000000391 43 1 0.000000281 0.000001427 0.000000728 44 1 0.000000638 0.000000447 0.000000592 45 1 0.000000520 0.000000047 0.000000338 46 1 -0.000000772 0.000000548 -0.000000272 47 1 -0.000000766 0.000001037 -0.000000074 48 1 -0.000000637 0.000001026 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 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 0.000000183 RMS 0.000000030 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 126 DE= 7.19D-11 DEPred=-4.13D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-8.54904185D-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= 2.49234561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 0.00000 0.00000 -0.00000 -0.00000 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14201 0.00000 0.00000 -0.00000 -0.00000 2.14201 A41 2.15749 -0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 -0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 -0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 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 -3.11454 D5 1.27099 0.00000 0.00000 -0.00000 -0.00000 1.27099 D6 -0.83645 -0.00000 0.00000 -0.00000 -0.00000 -0.83646 D7 -2.93527 0.00000 0.00000 -0.00000 -0.00000 -2.93528 D8 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 -0.00000 0.00000 -0.00000 -0.00000 3.11823 D10 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 -0.00000 0.00000 -0.00000 -0.00000 -3.13402 D12 -3.11612 0.00000 0.00000 0.00000 0.00000 -3.11612 D13 0.03454 -0.00000 0.00000 0.00000 0.00000 0.03454 D14 -1.55930 -0.00000 0.00000 -0.00000 -0.00000 -1.55930 D15 2.58154 0.00000 0.00000 -0.00000 -0.00000 2.58153 D16 0.54191 -0.00000 0.00000 -0.00000 -0.00000 0.54191 D17 1.55260 -0.00000 0.00000 -0.00000 -0.00000 1.55259 D18 -0.58975 -0.00000 0.00000 -0.00000 -0.00000 -0.58976 D19 -2.62938 -0.00000 0.00000 -0.00000 -0.00000 -2.62939 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 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 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 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92700 -0.00000 0.00000 -0.00000 -0.00000 0.92700 D31 3.04209 -0.00000 0.00000 -0.00000 -0.00000 3.04209 D32 -1.12251 -0.00000 0.00000 -0.00000 -0.00000 -1.12251 D33 3.05277 -0.00000 0.00000 -0.00000 -0.00000 3.05276 D34 -1.11533 -0.00000 0.00000 -0.00000 -0.00000 -1.11533 D35 1.00326 -0.00000 0.00000 -0.00000 -0.00000 1.00326 D36 -1.14013 0.00000 0.00000 -0.00000 -0.00000 -1.14013 D37 0.97497 0.00000 0.00000 -0.00000 -0.00000 0.97496 D38 3.09355 0.00000 0.00000 -0.00000 -0.00000 3.09355 D39 -1.05511 -0.00000 0.00000 -0.00000 -0.00000 -1.05511 D40 1.07477 -0.00000 0.00000 -0.00000 -0.00000 1.07477 D41 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14020 D42 3.11860 -0.00000 0.00000 -0.00000 -0.00000 3.11860 D43 -1.03471 -0.00000 0.00000 -0.00000 -0.00000 -1.03471 D44 1.03073 0.00000 0.00000 -0.00000 -0.00000 1.03073 D45 1.00840 0.00000 0.00000 -0.00000 -0.00000 1.00839 D46 3.13827 -0.00000 0.00000 -0.00000 -0.00000 3.13827 D47 -1.07947 0.00000 0.00000 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0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01162 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.550004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978083 7.926396 6.673639 2 9 0 -1.989259 10.819235 2.821697 3 9 0 2.367732 9.376059 -0.054751 4 8 0 1.084459 8.418395 4.470004 5 7 0 1.125849 11.197500 5.089256 6 7 0 2.143270 10.918484 5.935575 7 7 0 2.702172 12.623023 4.566786 8 7 0 -0.492355 7.381527 6.489985 9 7 0 3.769338 4.254738 11.990096 10 6 0 3.060311 11.796578 5.583609 11 6 0 1.480263 12.213030 4.284108 12 6 0 -0.101820 10.427952 5.115922 13 6 0 -0.055085 9.191357 4.179724 14 6 0 -1.351204 8.339276 4.373893 15 6 0 -1.368988 7.117951 3.443979 16 6 0 -1.478364 7.879576 5.803357 17 6 0 -2.193866 7.228636 8.034153 18 6 0 -0.874546 7.012721 7.765488 19 6 0 2.985412 4.722532 11.278611 20 6 0 0.121013 6.429811 8.682263 21 6 0 -0.114485 6.371322 10.060174 22 6 0 0.818205 5.810020 10.914147 23 6 0 2.013898 5.301864 10.397244 24 6 0 2.264435 5.361914 9.023769 25 6 0 1.322494 5.922392 8.177978 26 6 0 0.069840 9.649359 2.730012 27 6 0 1.179007 9.294908 1.966259 28 6 0 1.283474 9.734328 0.658421 29 6 0 0.320688 10.524818 0.057916 30 6 0 -0.791111 10.885673 0.808390 31 6 0 -0.892900 10.445737 2.114710 32 1 0 4.018853 11.847952 6.080849 33 1 0 0.825231 12.618319 3.526558 34 1 0 0.912717 7.973415 5.322990 35 1 0 -2.207702 8.974803 4.140700 36 1 0 -2.744135 7.002828 8.934758 37 1 0 -1.027588 6.782064 10.475284 38 1 0 0.628855 5.770784 11.980393 39 1 0 3.191722 4.967752 8.624615 40 1 0 1.511268 5.963585 7.112533 41 1 0 1.954015 8.677458 2.398984 42 1 0 0.441060 10.847330 -0.969030 43 1 0 -1.579573 11.502635 0.394540 44 1 0 -0.929741 11.081058 4.841405 45 1 0 -0.240002 10.104686 6.146909 46 1 0 -0.486867 6.499195 3.616878 47 1 0 -2.259976 6.514126 3.627451 48 1 0 -1.377288 7.427907 2.397731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917697 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647830 4.234228 4.799720 0.000000 5 N 5.482030 3.871538 5.596493 2.847562 0.000000 6 N 5.977089 5.175314 6.189787 3.085356 1.352498 7 N 7.665666 5.320575 5.658024 4.506135 2.188581 8 N 2.551363 5.245464 7.415647 2.764374 4.375188 9 N 9.342028 12.661501 13.163235 9.005354 10.139604 10 C 7.254563 5.837937 6.174923 4.068934 2.084568 11 C 6.630381 4.014834 5.259439 3.819748 1.343568 12 C 4.117907 2.996497 5.825893 2.421320 1.449167 13 C 4.045202 2.869713 4.882103 1.407229 2.499293 14 C 2.847110 2.994431 5.875227 2.438843 3.849283 15 C 3.697766 3.804139 5.594930 2.960284 5.057061 16 C 1.734572 4.218164 7.165846 2.938745 4.277907 17 C 1.718390 6.332769 9.531525 4.986593 5.953554 18 C 2.540040 6.338233 8.789418 4.083361 5.355013 19 C 8.187417 11.551474 12.267108 7.976852 9.148295 20 C 3.984813 7.620139 9.490181 4.756661 6.053945 21 C 4.699688 8.700244 10.839813 6.072724 7.038497 22 C 6.072294 9.922794 11.637628 6.957118 7.940336 23 C 6.758201 10.190954 11.223567 6.760828 7.982599 24 C 6.291557 9.292038 9.926911 5.609920 7.129575 25 C 4.977352 7.977250 8.988780 4.476133 6.116014 26 C 5.273579 2.370001 3.620760 2.360572 3.012960 27 C 6.427570 3.618460 2.346089 2.654421 3.657293 28 C 7.590279 4.070327 1.346324 4.037258 4.668835 29 C 7.835910 3.614004 2.350049 4.948423 5.139569 30 C 6.923967 2.343795 3.605862 4.797149 4.700828 31 C 5.610607 1.356957 4.059864 3.683406 3.672659 32 H 8.042831 6.912145 6.817774 4.792427 3.126631 33 H 6.810541 3.413925 5.071226 4.312383 2.133337 34 H 4.118833 4.772486 5.744961 0.977286 3.239564 35 H 2.847530 2.278028 6.220724 3.355049 4.117366 36 H 2.453644 7.245986 10.610122 6.049462 6.881855 37 H 4.423396 8.706375 11.363919 6.572801 7.289902 38 H 6.768922 10.780681 12.683312 7.976426 8.785443 39 H 7.115222 9.734283 9.769519 5.797265 7.454955 40 H 4.919301 7.364937 7.984263 3.631971 5.624594 41 H 6.569807 4.507250 2.584573 2.261054 3.778100 42 H 8.867513 4.502982 2.590871 5.991392 6.106913 43 H 7.360190 2.554598 4.506152 5.763593 5.427041 44 H 4.183860 2.295724 6.144322 3.359272 2.073750 45 H 3.538288 3.824594 6.766961 2.722092 2.044119 46 H 4.193668 4.642439 5.468632 2.623017 5.181005 47 H 3.433576 4.388222 6.570005 3.939719 5.961097 48 H 4.592867 3.472083 4.882125 3.366836 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445667 6.432494 0.000000 9 N 9.149145 11.237107 7.628241 0.000000 10 C 1.317532 1.358382 5.738957 9.920945 0.000000 11 C 2.200629 1.319494 5.665734 11.311788 2.087747 12 C 2.439853 3.603090 3.364710 10.017421 3.477202 13 C 3.301325 4.419120 2.967153 9.999917 4.296948 14 C 4.615464 5.900640 2.476439 10.045395 5.733917 15 C 5.743523 6.938361 3.180583 10.374801 6.788685 16 C 4.729554 6.442537 1.300663 8.885582 5.999230 17 C 6.068753 8.068038 2.302818 7.749411 7.380897 18 C 5.264103 7.382417 1.381664 6.857073 6.567265 19 C 8.224784 10.370467 6.488148 1.157403 9.081894 20 C 5.637553 7.871175 2.467400 5.383585 6.858813 21 C 6.541136 8.786047 3.729550 4.825828 7.717018 22 C 7.255232 9.500281 4.874465 3.505105 8.323494 23 C 7.174235 9.384419 5.086548 2.591374 8.151525 24 C 6.358231 8.531120 4.254268 3.505662 7.339824 25 C 5.537417 7.735804 2.876121 4.827045 6.652579 26 C 4.023111 4.375567 4.426797 11.337433 4.657948 27 C 4.395596 4.489891 5.188311 11.514792 4.783604 28 C 5.476297 5.062864 6.534247 12.830132 5.627389 29 C 6.166333 5.513969 7.205056 13.913447 6.297316 30 C 5.907596 5.417283 6.681977 13.776703 6.202089 31 C 4.903145 4.865984 5.356571 12.553414 5.430093 32 H 2.098292 2.150992 6.361395 9.624883 1.081060 33 H 3.229555 2.145928 6.159701 12.257599 3.146792 34 H 3.250070 5.039132 1.920009 8.151021 4.392796 35 H 5.092193 6.131714 3.316637 10.936958 6.147874 36 H 6.943644 8.962590 3.345271 7.701456 8.240256 37 H 6.911822 9.107045 4.065518 5.629613 8.110780 38 H 8.082827 10.305988 5.830625 3.487281 9.118169 39 H 6.613729 8.678064 4.894423 3.488337 7.476486 40 H 5.131830 7.228222 2.532317 5.640006 6.225829 41 H 4.191121 4.563616 4.939682 10.716589 4.592890 42 H 7.111691 6.237866 8.277679 14.915719 7.120296 43 H 6.701034 6.082455 7.437743 14.683317 6.967163 44 H 3.266042 3.955233 4.073776 10.944577 4.121086 45 H 2.527235 4.182726 2.756261 9.189098 3.751249 46 H 5.641285 6.969474 3.005543 9.657311 6.671788 47 H 6.641866 7.926152 3.474330 10.554207 7.748310 48 H 6.090550 6.952412 4.187100 11.338881 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390973 1.551715 0.000000 14 C 4.799087 2.544432 1.563224 0.000000 15 C 5.897786 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976855 2.526396 1.506938 2.481673 17 C 7.239216 4.809195 4.825276 3.916772 4.665016 18 C 6.686430 4.391026 4.275006 3.672856 4.350975 19 C 10.358384 8.947713 8.922400 8.919766 9.277947 20 C 7.391681 5.362236 5.284884 4.937158 5.489376 21 C 8.368495 6.395470 6.521949 6.142972 6.775342 22 C 9.240903 7.469348 7.586075 7.340190 7.892902 23 C 9.242262 7.658029 7.620131 7.538603 7.942920 24 C 8.367623 6.821670 6.596180 6.599916 6.886181 25 C 7.399949 5.630713 5.345081 5.240330 5.575319 26 C 3.313143 2.515600 1.525463 2.537327 2.998000 27 C 3.738798 3.583948 2.536362 3.621036 3.662660 28 C 4.396396 4.719054 3.806065 4.763657 4.651915 29 C 4.696315 5.076546 4.348405 5.118542 5.091873 30 C 4.359085 4.386281 3.844260 4.417086 4.634221 31 C 3.668994 3.103772 2.557282 3.122680 3.614938 32 H 3.131453 4.464015 5.221949 6.637923 7.639033 33 H 1.080374 2.860631 3.598007 4.874941 5.922454 34 H 4.401786 2.664003 1.930565 2.481930 3.077121 35 H 4.909966 2.738145 2.163834 1.091724 2.153314 36 H 8.162125 5.770339 5.884811 4.952559 5.661531 37 H 8.609029 6.547696 6.810620 6.305285 7.047597 38 H 10.072747 8.327309 8.545088 8.269016 8.869983 39 H 8.617607 7.278196 6.938130 7.076298 7.229275 40 H 6.859775 5.149668 4.633933 4.619286 4.804864 41 H 4.034650 3.830462 2.733424 3.865114 3.816599 42 H 5.526349 6.123499 5.431213 6.168417 6.054684 43 H 4.999600 5.062622 4.689743 5.088638 5.344986 44 H 2.720305 1.089660 2.184906 2.813105 4.225157 45 H 3.297644 1.089280 2.176737 2.737705 4.183422 46 H 6.079696 4.222621 2.784055 2.169343 1.091279 47 H 6.848219 4.710756 3.511996 2.171225 1.091846 48 H 5.883997 4.244485 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869693 6.254453 5.761922 10.288477 6.767378 27 C 4.877305 7.243279 6.561746 10.530414 7.377861 28 C 6.126844 8.530640 7.910411 11.866050 8.755181 29 C 6.576016 8.989336 8.553951 12.910124 9.549257 30 C 5.870147 8.219081 7.962909 12.722891 9.093104 31 C 4.531454 6.861637 6.611901 11.479263 7.764563 32 H 6.785603 7.984445 7.082572 8.880110 7.163572 33 H 5.739865 7.647356 7.230525 11.274049 8.085471 34 H 2.440661 4.189983 3.175380 7.094627 3.780770 35 H 2.120350 4.267115 4.331992 9.797960 5.703130 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022158 2.686847 4.590155 2.148075 41 H 4.899755 7.145568 6.290586 9.775122 6.920362 42 H 7.639174 10.054606 9.629478 13.928087 10.619056 43 H 6.510922 8.775426 8.659518 13.611462 9.864678 44 H 3.387599 5.160698 5.010456 9.858849 6.122938 45 H 2.569569 3.956127 3.547208 8.105877 4.479180 46 H 2.769334 4.791477 4.198211 8.597408 5.102201 47 H 2.685132 4.464741 4.392193 9.447971 5.588143 48 H 3.436933 5.698751 5.407212 10.257789 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070868 9.025881 7.925265 6.718613 27 C 8.702409 9.609335 9.366052 8.151996 7.069646 28 C 10.082512 10.990750 10.724967 9.489960 8.430665 29 C 10.839099 11.846291 11.706746 10.527120 9.387297 30 C 10.316622 11.422717 11.445222 10.360537 9.133034 31 C 8.963101 10.091970 10.173951 9.140522 7.882376 32 H 7.931771 8.370278 8.093354 7.335357 6.839632 33 H 9.088244 10.046366 10.106917 9.216619 8.168134 34 H 5.105169 5.995852 5.839335 4.726822 3.539148 35 H 6.797046 8.065454 8.393851 7.543033 6.170827 36 H 2.929235 4.246296 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263824 9.056504 8.681612 7.414646 6.433194 42 H 11.915814 12.912267 12.744340 11.544286 10.425915 43 H 11.040893 12.199071 12.305148 11.267141 10.007148 44 H 7.076850 8.229055 8.539990 7.771971 6.543478 45 H 5.409935 6.503116 6.797978 6.086248 4.904917 46 H 6.455314 7.445019 7.325353 6.172321 4.940661 47 H 6.782584 7.941467 8.097263 7.135695 5.821644 48 H 7.837351 8.942432 8.944965 7.838039 6.554896 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626422 5.613609 6.430586 7.190469 7.201427 33 H 3.165410 3.688462 4.093116 4.082743 3.605975 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762655 4.037382 4.989133 5.046229 4.094196 36 H 7.308999 8.318933 9.601067 10.029750 9.215674 37 H 8.331565 9.142590 10.508458 11.151127 10.504493 38 H 10.046164 10.630381 12.013545 12.839053 12.368995 39 H 8.149229 8.192008 9.477442 10.607174 10.581971 40 H 5.905009 6.139400 7.478366 8.484689 8.322867 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739873 3.987933 4.920300 4.975414 4.040124 45 H 3.460999 4.488559 5.708034 6.129170 5.423416 46 H 3.319637 3.649066 4.727859 5.433598 5.217409 47 H 4.007884 4.724290 5.633904 5.957102 5.405099 48 H 2.671973 3.194762 3.927395 4.236592 3.850423 31 32 33 34 35 31 C 0.000000 32 H 6.466977 0.000000 33 H 3.108922 4.161381 0.000000 34 H 4.434602 5.023392 4.980959 0.000000 35 H 2.827894 7.126651 4.780278 3.483906 0.000000 36 H 7.860900 8.795341 8.574540 5.230628 5.211472 37 H 9.129066 8.392906 9.261729 5.632960 6.806448 38 H 11.022823 9.122976 10.880930 7.018061 8.931550 39 H 9.437761 7.381873 9.493242 5.012843 8.081814 40 H 7.130775 6.479053 7.590477 2.756835 5.632935 41 H 3.363414 5.279368 4.251584 3.182734 4.521269 42 H 3.383811 7.968855 4.847091 6.933352 6.052407 43 H 2.132495 7.987223 4.103336 6.554123 4.562696 44 H 2.799974 5.158772 2.678044 3.644724 2.561343 45 H 4.098930 4.602303 3.784087 2.559280 3.028755 46 H 4.242236 7.414976 6.258868 2.653861 3.060114 47 H 4.428866 8.596078 6.840311 3.882056 2.514177 48 H 3.069533 7.887997 5.750280 3.754843 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221517 8.815277 10.099911 7.352028 5.456984 42 H 11.091018 12.233383 13.910218 11.583333 9.503051 43 H 9.723157 11.144949 13.113476 11.541407 9.239361 44 H 6.056362 7.087420 9.032905 8.286835 6.107787 45 H 4.864597 5.513161 7.318958 6.656113 4.598705 46 H 5.799031 6.885502 8.468991 6.399591 4.061899 47 H 5.351705 6.963001 8.869585 7.555391 5.164414 48 H 6.691912 8.110874 9.929657 8.105695 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478701 5.974519 4.513825 0.000000 45 H 4.571393 7.186930 6.069470 1.770137 0.000000 46 H 3.490845 6.387322 6.050775 4.763304 4.411526 47 H 4.893553 6.870218 5.983300 4.909182 4.829087 48 H 3.557943 5.131659 4.545008 4.417844 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724519 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4525968883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3113 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 1319. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000053 0.000000740 0.000000247 2 9 0.000000328 0.000001089 0.000000657 3 9 -0.000000421 0.000000432 -0.000000030 4 8 -0.000000211 0.000000032 -0.000000098 5 7 0.000000806 -0.000000082 0.000000318 6 7 0.000000746 -0.000000708 0.000000149 7 7 0.000000833 -0.000000464 0.000000445 8 7 -0.000000175 -0.000000130 -0.000000043 9 7 -0.000000535 -0.000002094 -0.000001179 10 6 0.000000921 -0.000000810 0.000000392 11 6 0.000000986 -0.000000007 0.000000482 12 6 0.000000429 0.000000160 0.000000415 13 6 0.000000191 0.000000319 0.000000155 14 6 -0.000000221 0.000000538 0.000000165 15 6 -0.000000526 0.000000852 -0.000000063 16 6 -0.000000321 0.000000580 0.000000042 17 6 -0.000000074 0.000000305 0.000000081 18 6 -0.000000127 -0.000000057 -0.000000221 19 6 -0.000000256 -0.000001838 -0.000000801 20 6 -0.000000219 -0.000000517 -0.000000303 21 6 -0.000000086 -0.000000663 -0.000000385 22 6 -0.000000204 -0.000001053 -0.000000509 23 6 -0.000000432 -0.000001305 -0.000000808 24 6 -0.000000488 -0.000001188 -0.000000837 25 6 -0.000000465 -0.000000752 -0.000000558 26 6 -0.000000024 0.000000562 0.000000263 27 6 -0.000000159 0.000000396 0.000000021 28 6 -0.000000081 0.000000546 0.000000072 29 6 -0.000000073 0.000000965 0.000000374 30 6 0.000000155 0.000001133 0.000000511 31 6 0.000000184 0.000000942 0.000000498 32 1 0.000001007 -0.000001125 0.000000188 33 1 0.000000936 0.000000165 0.000000713 34 1 -0.000000172 -0.000000150 -0.000000179 35 1 -0.000000039 0.000000925 0.000000338 36 1 -0.000000039 0.000000259 0.000000064 37 1 0.000000078 -0.000000484 -0.000000158 38 1 -0.000000032 -0.000001220 -0.000000505 39 1 -0.000000649 -0.000001384 -0.000000927 40 1 -0.000000550 -0.000000631 -0.000000576 41 1 -0.000000280 0.000000087 -0.000000145 42 1 -0.000000052 0.000001100 0.000000396 43 1 0.000000281 0.000001414 0.000000726 44 1 0.000000643 0.000000460 0.000000590 45 1 0.000000527 0.000000045 0.000000368 46 1 -0.000000786 0.000000552 -0.000000277 47 1 -0.000000772 0.000001038 -0.000000071 48 1 -0.000000636 0.000001025 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 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 0.000000314 RMS 0.000000063 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -8.50D-11 DEPred=-1.55D-12 R= 5.49D+01 Trust test= 5.49D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-9.01584101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 0.00000 -0.00001 -0.00001 2.15748 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 -0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A78 2.07931 0.00000 0.00000 -0.00000 -0.00000 2.07931 A79 2.12245 -0.00000 0.00000 -0.00000 -0.00000 2.12244 A80 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11454 -0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27099 -0.00000 0.00000 0.00002 0.00002 1.27101 D6 -0.83646 0.00000 0.00000 0.00002 0.00002 -0.83644 D7 -2.93528 0.00000 0.00000 0.00002 0.00002 -2.93526 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11823 0.00000 0.00000 0.00001 0.00001 3.11824 D10 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 0.00000 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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 0.000242 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.747275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978059 7.926469 6.673664 2 9 0 -1.989262 10.819211 2.821686 3 9 0 2.367756 9.376068 -0.054738 4 8 0 1.084472 8.418408 4.470015 5 7 0 1.125827 11.197526 5.089245 6 7 0 2.143264 10.918524 5.935547 7 7 0 2.702109 12.623095 4.566776 8 7 0 -0.492353 7.381511 6.489983 9 7 0 3.769310 4.254648 11.990075 10 6 0 3.060280 11.796644 5.583584 11 6 0 1.480207 12.213077 4.284106 12 6 0 -0.101828 10.427956 5.115921 13 6 0 -0.055077 9.191358 4.179727 14 6 0 -1.351190 8.339265 4.373893 15 6 0 -1.368949 7.117930 3.443993 16 6 0 -1.478355 7.879583 5.803362 17 6 0 -2.193847 7.228704 8.034178 18 6 0 -0.874538 7.012739 7.765497 19 6 0 2.985390 4.722461 11.278596 20 6 0 0.121013 6.429806 8.682266 21 6 0 -0.114463 6.371352 10.060182 22 6 0 0.818219 5.810029 10.914149 23 6 0 2.013884 5.301816 10.397235 24 6 0 2.264399 5.361830 9.023755 25 6 0 1.322465 5.922331 8.177970 26 6 0 0.069849 9.649357 2.730014 27 6 0 1.179024 9.294914 1.966268 28 6 0 1.283491 9.734329 0.658428 29 6 0 0.320699 10.524806 0.057915 30 6 0 -0.791106 10.885653 0.808384 31 6 0 -0.892897 10.445722 2.114705 32 1 0 4.018827 11.848035 6.080813 33 1 0 0.825156 12.618359 3.526570 34 1 0 0.912724 7.973415 5.322994 35 1 0 -2.207693 8.974779 4.140683 36 1 0 -2.744110 7.002929 8.934795 37 1 0 -1.027543 6.782138 10.475300 38 1 0 0.628887 5.770821 11.980400 39 1 0 3.191663 4.967624 8.624591 40 1 0 1.511221 5.963498 7.112520 41 1 0 1.954036 8.677473 2.398998 42 1 0 0.441071 10.847315 -0.969032 43 1 0 -1.579574 11.502604 0.394527 44 1 0 -0.929762 11.081046 4.841407 45 1 0 -0.239997 10.104690 6.146910 46 1 0 -0.486826 6.499183 3.616909 47 1 0 -2.259936 6.514099 3.627458 48 1 0 -1.377238 7.427875 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917663 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647820 4.234228 4.799721 0.000000 5 N 5.481978 3.871527 5.596486 2.847570 0.000000 6 N 5.977053 5.175304 6.189756 3.085353 1.352498 7 N 7.665610 5.320555 5.658036 4.506163 2.188581 8 N 2.551363 5.245468 7.415650 2.764381 4.375220 9 N 9.342028 12.661517 13.163237 9.005362 10.139675 10 C 7.254520 5.837921 6.174904 4.068947 2.084567 11 C 6.630319 4.014817 5.259461 3.819775 1.343568 12 C 4.117852 2.996499 5.825892 2.421319 1.449167 13 C 4.045181 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994431 5.875227 2.438843 3.849285 15 C 3.697803 3.804147 5.594933 2.960277 5.057061 16 C 1.734571 4.218155 7.165847 2.938746 4.277905 17 C 1.718390 6.332746 9.531525 4.986585 5.953521 18 C 2.540040 6.338226 8.789418 4.083360 5.355019 19 C 8.187417 11.551487 12.267110 7.976859 9.148361 20 C 3.984813 7.620140 9.490182 4.756663 6.053974 21 C 4.699689 8.700238 10.839803 6.072713 7.038501 22 C 6.072295 9.922793 11.637619 6.957111 7.940357 23 C 6.758201 10.190965 11.223568 6.760834 7.982656 24 C 6.291556 9.292056 9.926924 5.609941 7.129661 25 C 4.977350 7.977265 8.988793 4.476155 6.116091 26 C 5.273563 2.370001 3.620760 2.360572 3.012953 27 C 6.427562 3.618461 2.346089 2.654422 3.657287 28 C 7.590272 4.070328 1.346323 4.037259 4.668827 29 C 7.835898 3.614004 2.350049 4.948423 5.139558 30 C 6.923947 2.343796 3.605861 4.797149 4.700816 31 C 5.610584 1.356957 4.059864 3.683406 3.672648 32 H 8.042796 6.912129 6.817744 4.792437 3.126631 33 H 6.810468 3.413904 5.071275 4.312415 2.133336 34 H 4.118824 4.772486 5.744959 0.977286 3.239590 35 H 2.847527 2.278025 6.220717 3.355049 4.117369 36 H 2.453644 7.245958 10.610121 6.049452 6.881810 37 H 4.423398 8.706359 11.363901 6.572780 7.289873 38 H 6.768924 10.780677 12.683297 7.976412 8.785448 39 H 7.115220 9.734309 9.769542 5.797298 7.455068 40 H 4.919298 7.364957 7.984289 3.632015 5.624698 41 H 6.569805 4.507250 2.584573 2.261055 3.778098 42 H 8.867502 4.502982 2.590871 5.991393 6.106902 43 H 7.360168 2.554598 4.506152 5.763594 5.427029 44 H 4.183783 2.295729 6.144331 3.359272 2.073749 45 H 3.538234 3.824603 6.766957 2.722084 2.044119 46 H 4.193702 4.642450 5.468647 2.623012 5.181009 47 H 3.433636 4.388226 6.570005 3.939715 5.961098 48 H 4.592901 3.472098 4.882119 3.366822 5.264959 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445710 6.432536 0.000000 9 N 9.149238 11.237223 7.628240 0.000000 10 C 1.317532 1.358383 5.739004 9.921066 0.000000 11 C 2.200630 1.319493 5.665767 11.311876 2.087747 12 C 2.439853 3.603090 3.364727 10.017456 3.477203 13 C 3.301320 4.419129 2.967161 9.999929 4.296950 14 C 4.615469 5.900647 2.476436 10.045390 5.733924 15 C 5.743518 6.938372 3.180559 10.374759 6.788688 16 C 4.729562 6.442541 1.300664 8.885582 5.999239 17 C 6.068736 8.068006 2.302818 7.749411 7.380877 18 C 5.264124 7.382433 1.381663 6.857073 6.567289 19 C 8.224873 10.370573 6.488147 1.157403 9.082007 20 C 5.637601 7.871222 2.467400 5.383585 6.858868 21 C 6.541155 8.786061 3.729549 4.825828 7.717041 22 C 7.255270 9.500319 4.874464 3.505105 8.323541 23 C 7.174315 9.384510 5.086547 2.591375 8.151624 24 C 6.358344 8.531249 4.254267 3.505662 7.339961 25 C 5.537518 7.735914 2.876120 4.827045 6.652698 26 C 4.023093 4.375569 4.426801 11.337443 4.657937 27 C 4.395572 4.489903 5.188315 11.514798 4.783592 28 C 5.476269 5.062869 6.534249 12.830137 5.627369 29 C 6.166305 5.513961 7.205058 13.913455 6.297292 30 C 5.907573 5.417267 6.681979 13.776714 6.202065 31 C 4.903127 4.865971 5.356575 12.553426 5.430075 32 H 2.098292 2.150992 6.361447 9.625028 1.081060 33 H 3.229555 2.145928 6.159727 12.257676 3.146792 34 H 3.250094 5.039175 1.920015 8.151029 4.392833 35 H 5.092201 6.131714 3.316641 10.936962 6.147879 36 H 6.943615 8.962542 3.345271 7.701456 8.240222 37 H 6.911806 9.107016 4.065517 5.629613 8.110762 38 H 8.082848 10.306004 5.830624 3.487281 9.118195 39 H 6.613872 8.678235 4.894423 3.488337 7.476664 40 H 5.131961 7.228365 2.532316 5.640006 6.225980 41 H 4.191097 4.563640 4.939686 10.716593 4.592885 42 H 7.111662 6.237857 8.277680 14.915726 7.120270 43 H 6.701013 6.082432 7.437745 14.683329 6.967138 44 H 3.266044 3.955228 4.073781 10.944607 4.121084 45 H 2.527238 4.182723 2.756282 9.189130 3.751249 46 H 5.641279 6.969495 3.005510 9.657253 6.671796 47 H 6.641867 7.926162 3.474306 10.554159 7.748316 48 H 6.090536 6.952417 4.187077 11.338836 6.994805 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799093 2.544433 1.563225 0.000000 15 C 5.897797 3.918828 2.562551 1.535151 0.000000 16 C 5.462636 2.976845 2.526393 1.506937 2.481674 17 C 7.239177 4.809156 4.825261 3.916772 4.665033 18 C 6.686436 4.391019 4.275003 3.672853 4.350966 19 C 10.358465 8.947745 8.922411 8.919761 9.277907 20 C 7.391714 5.362245 5.284887 4.937155 5.489354 21 C 8.368499 6.395460 6.521941 6.142968 6.775328 22 C 9.240927 7.469350 7.586072 7.340186 7.892880 23 C 9.242330 7.658056 7.620140 7.538598 7.942884 24 C 8.367724 6.821717 6.596200 6.599911 6.886135 25 C 7.400036 5.630756 5.345101 5.240325 5.575277 26 C 3.313151 2.515600 1.525463 2.537328 2.998004 27 C 3.738818 3.583948 2.536361 3.621036 3.662662 28 C 4.396412 4.719054 3.806065 4.763657 4.651920 29 C 4.696319 5.076547 4.348405 5.118541 5.091879 30 C 4.359079 4.386282 3.844259 4.417085 4.634229 31 C 3.668987 3.103773 2.557281 3.122679 3.614946 32 H 3.131453 4.464016 5.221949 6.637931 7.639035 33 H 1.080374 2.860630 3.598022 4.874945 5.922469 34 H 4.401824 2.664013 1.930566 2.481924 3.077098 35 H 4.909964 2.738153 2.163836 1.091724 2.153313 36 H 8.162071 5.770291 5.884793 4.952559 5.661554 37 H 8.608995 6.547663 6.810601 6.305281 7.047596 38 H 10.072753 8.327300 8.545079 8.269012 8.869966 39 H 8.617742 7.278260 6.938161 7.076293 7.229219 40 H 6.859892 5.149730 4.633967 4.619280 4.804809 41 H 4.034680 3.830461 2.733424 3.865115 3.816598 42 H 5.526352 6.123500 5.431213 6.168416 6.054690 43 H 4.999586 5.062624 4.689743 5.088637 5.344995 44 H 2.720299 1.089660 2.184906 2.813100 4.225156 45 H 3.297641 1.089280 2.176737 2.737712 4.183424 46 H 6.079717 4.222620 2.784058 2.169344 1.091279 47 H 6.848226 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834335 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487156 3.717377 1.398332 26 C 3.869690 6.254442 5.761919 10.288486 6.767380 27 C 4.877306 7.243274 6.561745 10.530420 7.377863 28 C 6.126844 8.530635 7.910409 11.866055 8.755182 29 C 6.576014 8.989327 8.553948 12.910130 9.549258 30 C 5.870143 8.219067 7.962905 12.722901 9.093105 31 C 4.531448 6.861621 6.611896 11.479274 7.764564 32 H 6.785617 7.984433 7.082604 8.880245 7.163638 33 H 5.739856 7.647307 7.230522 11.274118 8.085494 34 H 2.440659 4.189976 3.175378 7.094635 3.780773 35 H 2.120351 4.267115 4.331995 9.797965 5.703133 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820231 2.742037 2.723898 4.581614 2.158308 38 H 6.858801 5.066154 4.644142 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784554 4.022156 2.686845 4.590156 2.148075 41 H 4.899758 7.145567 6.290587 9.775125 6.920364 42 H 7.639171 10.054597 9.629475 13.928093 10.619057 43 H 6.510916 8.775410 8.659513 13.611473 9.864679 44 H 3.387576 5.160643 5.010437 9.858875 6.122937 45 H 2.569564 3.956085 3.547200 8.105906 4.479188 46 H 2.769334 4.791491 4.198195 8.597352 5.102168 47 H 2.685139 4.464774 4.392190 9.447926 5.588122 48 H 3.436934 5.698767 5.407203 10.257747 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031852 9.070864 9.025888 7.925283 6.718630 27 C 8.702400 9.609328 9.366057 8.152012 7.069663 28 C 10.082503 10.990743 10.724971 9.489975 8.430680 29 C 10.839090 11.846285 11.706751 10.527135 9.387310 30 C 10.316614 11.422714 11.445229 10.360553 9.133047 31 C 8.963094 10.091967 10.173959 9.140539 7.882391 32 H 7.931805 8.370338 8.093471 7.335515 6.839766 33 H 9.088238 10.046380 10.106974 9.216707 8.168209 34 H 5.105161 5.995848 5.839342 4.726842 3.539170 35 H 6.797051 8.065459 8.393855 7.543036 6.170829 36 H 2.929237 4.246298 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263814 9.056496 8.681615 7.414662 6.433211 42 H 11.915805 12.912261 12.744344 11.544299 10.425927 43 H 11.040887 12.199069 12.305156 11.267156 10.007161 44 H 7.076831 8.229050 8.540009 7.772009 6.543509 45 H 5.409923 6.503115 6.798002 6.086292 4.904959 46 H 6.455289 7.444984 7.325302 6.172260 4.940604 47 H 6.782578 7.941449 8.097224 7.135639 5.821592 48 H 7.837336 8.942408 8.944927 7.837992 6.554853 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626408 5.613590 6.430558 7.190437 7.201399 33 H 3.165433 3.688503 4.093158 4.082770 3.605982 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762651 4.037377 4.989127 5.046221 4.094188 36 H 7.308985 8.318927 9.601061 10.029739 9.215657 37 H 8.331547 9.142572 10.508440 11.151109 10.504476 38 H 10.046154 10.630368 12.013532 12.839042 12.368987 39 H 8.149257 8.192034 9.477466 10.607198 10.581995 40 H 5.905038 6.139430 7.478391 8.484711 8.322888 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987940 4.920310 4.975425 4.040134 45 H 3.460999 4.488556 5.708032 6.129171 5.423421 46 H 3.319649 3.649080 4.727875 5.433615 5.217425 47 H 4.007886 4.724291 5.633906 5.957103 5.405102 48 H 2.671975 3.194757 3.927393 4.236597 3.850433 31 32 33 34 35 31 C 0.000000 32 H 6.466956 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434601 5.023430 4.980995 0.000000 35 H 2.827888 7.126658 4.780270 3.483904 0.000000 36 H 7.860881 8.795316 8.574475 5.230620 5.211472 37 H 9.129049 8.392895 9.261687 5.632942 6.806453 38 H 11.022816 9.123012 10.880926 7.018051 8.931556 39 H 9.437786 7.382078 9.493363 5.012872 8.081817 40 H 7.130798 6.479220 7.590580 2.756877 5.632934 41 H 3.363414 5.279355 4.251632 3.182732 4.521266 42 H 3.383811 7.968819 4.847118 6.933350 6.052399 43 H 2.132495 7.987194 4.103331 6.554122 4.562688 44 H 2.799982 5.158772 2.678034 3.644729 2.561344 45 H 4.098934 4.602304 3.784081 2.559285 3.028774 46 H 4.242250 7.414982 6.258896 2.653832 3.060114 47 H 4.428869 8.596085 6.840319 3.882037 2.514174 48 H 3.069544 7.887988 5.750297 3.754816 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708600 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292294 4.950949 2.470224 0.000000 41 H 8.221515 8.815258 10.099897 7.352055 5.457017 42 H 11.091008 12.233365 13.910206 11.583355 9.503072 43 H 9.723137 11.144933 13.113470 11.541431 9.239380 44 H 6.056296 7.087378 9.032890 8.286890 6.107835 45 H 4.864546 5.513125 7.318947 6.656173 4.598765 46 H 5.799051 6.885490 8.468961 6.399518 4.061828 47 H 5.351747 6.963015 8.869576 7.555319 5.164343 48 H 6.691934 8.110871 9.929638 8.105637 5.719855 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974530 4.513835 0.000000 45 H 4.571387 7.186931 6.069477 1.770137 0.000000 46 H 3.490854 6.387339 6.050791 4.763303 4.411521 47 H 4.893553 6.870220 5.983304 4.909179 4.829092 48 H 3.557932 5.131664 4.545022 4.417849 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520972754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000035 0.000020 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3495 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3098 756. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000202 0.000000677 0.000000298 2 9 0.000000405 0.000001159 0.000000661 3 9 -0.000000234 0.000000363 -0.000000151 4 8 0.000000045 -0.000000178 -0.000000093 5 7 0.000000612 -0.000000160 0.000000448 6 7 0.000000684 -0.000000498 0.000000470 7 7 0.000001233 -0.000000484 0.000000602 8 7 -0.000000345 0.000000338 -0.000000286 9 7 -0.000000474 -0.000002079 -0.000001122 10 6 0.000000980 -0.000000726 -0.000000050 11 6 0.000000703 -0.000000303 0.000000523 12 6 0.000000580 0.000000203 0.000000271 13 6 -0.000000321 0.000000268 0.000000167 14 6 -0.000000022 0.000000961 0.000000109 15 6 -0.000000827 0.000000781 -0.000000063 16 6 0.000000306 0.000000123 0.000000144 17 6 -0.000000050 0.000000169 0.000000013 18 6 -0.000000242 -0.000000113 0.000000114 19 6 -0.000000427 -0.000001797 -0.000000970 20 6 -0.000000248 -0.000000495 -0.000000475 21 6 -0.000000099 -0.000000700 -0.000000270 22 6 -0.000000262 -0.000001070 -0.000000528 23 6 -0.000000302 -0.000001346 -0.000000754 24 6 -0.000000502 -0.000001131 -0.000000804 25 6 -0.000000445 -0.000000729 -0.000000557 26 6 0.000000083 0.000000553 0.000000153 27 6 -0.000000134 0.000000340 0.000000095 28 6 -0.000000428 0.000000675 0.000000173 29 6 0.000000077 0.000000935 0.000000302 30 6 0.000000142 0.000001112 0.000000609 31 6 0.000000102 0.000000912 0.000000383 32 1 0.000000972 -0.000001152 0.000000199 33 1 0.000000960 0.000000288 0.000000660 34 1 -0.000000154 -0.000000102 -0.000000126 35 1 0.000000031 0.000000980 0.000000399 36 1 -0.000000064 0.000000238 0.000000072 37 1 0.000000065 -0.000000534 -0.000000142 38 1 -0.000000072 -0.000001242 -0.000000509 39 1 -0.000000616 -0.000001331 -0.000000949 40 1 -0.000000478 -0.000000625 -0.000000576 41 1 -0.000000312 0.000000106 -0.000000152 42 1 -0.000000060 0.000001108 0.000000408 43 1 0.000000262 0.000001435 0.000000748 44 1 0.000000637 0.000000484 0.000000585 45 1 0.000000484 -0.000000012 0.000000310 46 1 -0.000000694 0.000000554 -0.000000238 47 1 -0.000000713 0.000001061 -0.000000071 48 1 -0.000000632 0.000000985 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 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 0.000000267 RMS 0.000000065 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 7.37D-11 DEPred=-3.75D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-8.90703696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234579D-03 Quartic linear search produced a step of -0.85988. Iteration 1 RMS(Cart)= 0.00004444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 -0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 -0.00000 0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 -0.00000 0.00000 -0.00000 2.64076 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 1.56250 0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86276 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.025344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926392 6.673637 2 9 0 -1.989261 10.819231 2.821695 3 9 0 2.367735 9.376064 -0.054749 4 8 0 1.084458 8.418393 4.470002 5 7 0 1.125847 11.197496 5.089260 6 7 0 2.143265 10.918480 5.935582 7 7 0 2.702171 12.623023 4.566801 8 7 0 -0.492355 7.381525 6.489982 9 7 0 3.769341 4.254742 11.990095 10 6 0 3.060306 11.796575 5.583622 11 6 0 1.480264 12.213028 4.284115 12 6 0 -0.101822 10.427949 5.115922 13 6 0 -0.055086 9.191354 4.179722 14 6 0 -1.351205 8.339274 4.373890 15 6 0 -1.368990 7.117950 3.443974 16 6 0 -1.478365 7.879572 5.803354 17 6 0 -2.193865 7.228636 8.034152 18 6 0 -0.874545 7.012722 7.765486 19 6 0 2.985414 4.722536 11.278611 20 6 0 0.121015 6.429813 8.682261 21 6 0 -0.114476 6.371339 10.060173 22 6 0 0.818213 5.810037 10.914147 23 6 0 2.013900 5.301868 10.397242 24 6 0 2.264431 5.361902 9.023766 25 6 0 1.322489 5.922381 8.177975 26 6 0 0.069840 9.649359 2.730011 27 6 0 1.179008 9.294909 1.966259 28 6 0 1.283476 9.734331 0.658421 29 6 0 0.320689 10.524820 0.057916 30 6 0 -0.791111 10.885673 0.808390 31 6 0 -0.892901 10.445736 2.114709 32 1 0 4.018847 11.847950 6.080867 33 1 0 0.825233 12.618318 3.526563 34 1 0 0.912716 7.973413 5.322989 35 1 0 -2.207702 8.974801 4.140698 36 1 0 -2.744132 7.002830 8.934758 37 1 0 -1.027575 6.782092 10.475285 38 1 0 0.628870 5.770814 11.980395 39 1 0 3.191712 4.967729 8.624610 40 1 0 1.511257 5.963562 7.112528 41 1 0 1.954016 8.677460 2.398984 42 1 0 0.441061 10.847334 -0.969029 43 1 0 -1.579574 11.502634 0.394539 44 1 0 -0.929742 11.081055 4.841404 45 1 0 -0.240006 10.104681 6.146908 46 1 0 -0.486868 6.499194 3.616868 47 1 0 -2.259978 6.514124 3.627447 48 1 0 -1.377293 7.427909 2.397726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917696 0.000000 3 F 8.714959 5.416649 0.000000 4 O 4.647829 4.234228 4.799720 0.000000 5 N 5.482027 3.871541 5.596493 2.847561 0.000000 6 N 5.977083 5.175318 6.189790 3.085357 1.352498 7 N 7.665663 5.320582 5.658031 4.506137 2.188581 8 N 2.551363 5.245462 7.415647 2.764373 4.375184 9 N 9.342028 12.661499 13.163234 9.005353 10.139596 10 C 7.254557 5.837942 6.174930 4.068936 2.084568 11 C 6.630379 4.014841 5.259441 3.819748 1.343568 12 C 4.117905 2.996498 5.825892 2.421319 1.449167 13 C 4.045202 2.869713 4.882103 1.407228 2.499293 14 C 2.847110 2.994430 5.875228 2.438843 3.849283 15 C 3.697767 3.804135 5.594932 2.960286 5.057061 16 C 1.734572 4.218162 7.165846 2.938745 4.277905 17 C 1.718390 6.332767 9.531525 4.986591 5.953547 18 C 2.540040 6.338231 8.789417 4.083359 5.355006 19 C 8.187417 11.551472 12.267106 7.976850 9.148287 20 C 3.984813 7.620136 9.490179 4.756658 6.053936 21 C 4.699688 8.700237 10.839807 6.072717 7.038478 22 C 6.072294 9.922787 11.637622 6.957112 7.940318 23 C 6.758200 10.190952 11.223565 6.760826 7.982590 24 C 6.291556 9.292040 9.926913 5.609923 7.129576 25 C 4.977351 7.977252 8.988783 4.476136 6.116017 26 C 5.273579 2.370001 3.620760 2.360571 3.012961 27 C 6.427570 3.618460 2.346089 2.654421 3.657293 28 C 7.590280 4.070328 1.346323 4.037258 4.668836 29 C 7.835910 3.614004 2.350049 4.948422 5.139571 30 C 6.923966 2.343796 3.605861 4.797148 4.700830 31 C 5.610606 1.356957 4.059864 3.683405 3.672661 32 H 8.042825 6.912150 6.817784 4.792429 3.126631 33 H 6.810540 3.413932 5.071225 4.312382 2.133336 34 H 4.118833 4.772486 5.744961 0.977286 3.239562 35 H 2.847530 2.278027 6.220725 3.355049 4.117365 36 H 2.453644 7.245984 10.610121 6.049460 6.881847 37 H 4.423397 8.706363 11.363910 6.572791 7.289875 38 H 6.768923 10.780672 12.683303 7.976417 8.785420 39 H 7.115220 9.734288 9.769526 5.797272 7.454964 40 H 4.919300 7.364943 7.984271 3.631982 5.624608 41 H 6.569808 4.507250 2.584573 2.261054 3.778099 42 H 8.867513 4.502982 2.590871 5.991392 6.106915 43 H 7.360190 2.554598 4.506152 5.763593 5.427045 44 H 4.183859 2.295726 6.144320 3.359272 2.073750 45 H 3.538284 3.824594 6.766960 2.722092 2.044118 46 H 4.193671 4.642434 5.468630 2.623019 5.181006 47 H 3.433577 4.388219 6.570008 3.939720 5.961097 48 H 4.592866 3.472077 4.882129 3.366839 5.264964 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445661 6.432490 0.000000 9 N 9.149134 11.237094 7.628241 0.000000 10 C 1.317533 1.358382 5.738951 9.920931 0.000000 11 C 2.200629 1.319493 5.665731 11.311778 2.087747 12 C 2.439852 3.603090 3.364708 10.017417 3.477202 13 C 3.301326 4.419122 2.967151 9.999915 4.296950 14 C 4.615464 5.900642 2.476439 10.045395 5.733919 15 C 5.743524 6.938365 3.180586 10.374806 6.788689 16 C 4.729551 6.442536 1.300663 8.885583 5.999228 17 C 6.068743 8.068029 2.302818 7.749410 7.380886 18 C 5.264093 7.382409 1.381664 6.857073 6.567255 19 C 8.224773 10.370454 6.488148 1.157403 9.081880 20 C 5.637541 7.871164 2.467400 5.383585 6.858800 21 C 6.541112 8.786023 3.729549 4.825828 7.716991 22 C 7.255209 9.500256 4.874464 3.505105 8.323468 23 C 7.174223 9.384406 5.086548 2.591375 8.151511 24 C 6.358232 8.531121 4.254269 3.505662 7.339824 25 C 5.537419 7.735807 2.876123 4.827045 6.652581 26 C 4.023114 4.375573 4.426795 11.337432 4.657953 27 C 4.395599 4.489897 5.188310 11.514790 4.783610 28 C 5.476301 5.062871 6.534246 12.830130 5.627396 29 C 6.166336 5.513978 7.205055 13.913446 6.297324 30 C 5.907599 5.417291 6.681976 13.776701 6.202096 31 C 4.903148 4.865991 5.356570 12.553412 5.430099 32 H 2.098292 2.150992 6.361389 9.624866 1.081060 33 H 3.229555 2.145928 6.159699 12.257591 3.146792 34 H 3.250067 5.039131 1.920008 8.151020 4.392794 35 H 5.092191 6.131715 3.316637 10.936957 6.147874 36 H 6.943632 8.962579 3.345271 7.701454 8.240243 37 H 6.911789 9.107012 4.065516 5.629613 8.110745 38 H 8.082798 10.305956 5.830623 3.487281 9.118135 39 H 6.613739 8.678075 4.894425 3.488337 7.476497 40 H 5.131846 7.228237 2.532320 5.640006 6.225845 41 H 4.191123 4.563620 4.939681 10.716588 4.592895 42 H 7.111695 6.237876 8.277678 14.915717 7.120305 43 H 6.701038 6.082464 7.437742 14.683315 6.967171 44 H 3.266041 3.955232 4.073775 10.944574 4.121085 45 H 2.527233 4.182725 2.756258 9.189095 3.751247 46 H 5.641287 6.969477 3.005548 9.657319 6.671792 47 H 6.641866 7.926156 3.474332 10.554211 7.748312 48 H 6.090553 6.952418 4.187102 11.338887 6.994817 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390975 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897788 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976854 2.526396 1.506938 2.481674 17 C 7.239210 4.809190 4.825274 3.916772 4.665019 18 C 6.686423 4.391021 4.275003 3.672855 4.350978 19 C 10.358375 8.947709 8.922398 8.919766 9.277951 20 C 7.391673 5.362231 5.284882 4.937158 5.489380 21 C 8.368476 6.395457 6.521941 6.142970 6.775347 22 C 9.240884 7.469337 7.586068 7.340189 7.892907 23 C 9.242253 7.658024 7.620129 7.538603 7.942924 24 C 8.367624 6.821673 6.596182 6.599917 6.886184 25 C 7.399952 5.630717 5.345084 5.240331 5.575321 26 C 3.313146 2.515600 1.525463 2.537328 2.998000 27 C 3.738800 3.583947 2.536361 3.621037 3.662661 28 C 4.396399 4.719053 3.806065 4.763658 4.651916 29 C 4.696320 5.076546 4.348405 5.118542 5.091872 30 C 4.359091 4.386281 3.844259 4.417086 4.634219 31 C 3.668999 3.103772 2.557281 3.122679 3.614936 32 H 3.131453 4.464015 5.221951 6.637924 7.639037 33 H 1.080374 2.860630 3.598007 4.874943 5.922455 34 H 4.401785 2.664003 1.930565 2.481932 3.077125 35 H 4.909967 2.738144 2.163834 1.091724 2.153313 36 H 8.162118 5.770334 5.884809 4.952559 5.661535 37 H 8.609002 6.547676 6.810609 6.305281 7.047602 38 H 10.072722 8.327293 8.545080 8.269014 8.869989 39 H 8.617616 7.278204 6.938136 7.076300 7.229277 40 H 6.859789 5.149680 4.633942 4.619289 4.804865 41 H 4.034651 3.830461 2.733424 3.865115 3.816601 42 H 5.526354 6.123498 5.431213 6.168417 6.054683 43 H 4.999606 5.062623 4.689743 5.088638 5.344984 44 H 2.720305 1.089660 2.184907 2.813106 4.225157 45 H 3.297644 1.089280 2.176737 2.737704 4.183422 46 H 6.079698 4.222622 2.784055 2.169344 1.091279 47 H 6.848221 4.710756 3.511996 2.171224 1.091846 48 H 5.884001 4.244485 2.834340 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542403 4.933603 3.763196 2.452128 2.418944 25 C 4.161034 3.753896 2.487157 3.717377 1.398332 26 C 3.869693 6.254452 5.761920 10.288475 6.767376 27 C 4.877305 7.243278 6.561744 10.530412 7.377859 28 C 6.126845 8.530639 7.910409 11.866048 8.755179 29 C 6.576016 8.989335 8.553949 12.910122 9.549255 30 C 5.870147 8.219080 7.962908 12.722890 9.093102 31 C 4.531453 6.861635 6.611899 11.479261 7.764561 32 H 6.785601 7.984433 7.082560 8.880093 7.163558 33 H 5.739865 7.647351 7.230520 11.274040 8.085464 34 H 2.440661 4.189982 3.175378 7.094625 3.780767 35 H 2.120350 4.267114 4.331991 9.797960 5.703129 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742037 2.723898 4.581614 2.158308 38 H 6.858800 5.066154 4.644141 2.672956 3.401453 39 H 6.184492 5.870671 4.631904 2.673275 3.401499 40 H 3.784557 4.022156 2.686846 4.590156 2.148075 41 H 4.899756 7.145567 6.290585 9.775120 6.920360 42 H 7.639174 10.054605 9.629477 13.928085 10.619055 43 H 6.510921 8.775425 8.659517 13.611460 9.864677 44 H 3.387599 5.160695 5.010453 9.858846 6.122934 45 H 2.569567 3.956120 3.547202 8.105873 4.479174 46 H 2.769337 4.791484 4.198217 8.597416 5.102209 47 H 2.685133 4.464745 4.392197 9.447975 5.588146 48 H 3.436934 5.698753 5.407215 10.257795 6.537316 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031854 9.070862 9.025879 7.925267 6.718616 27 C 8.702403 9.609329 9.366050 8.151999 7.069649 28 C 10.082506 10.990744 10.724965 9.489963 8.430668 29 C 10.839092 11.846284 11.706744 10.527123 9.387300 30 C 10.316615 11.422711 11.445220 10.360539 9.133036 31 C 8.963095 10.091963 10.173949 9.140524 7.882378 32 H 7.931741 8.370248 8.093337 7.335356 6.839633 33 H 9.088226 10.046349 10.106908 9.216620 8.168137 34 H 5.105163 5.995847 5.839333 4.726825 3.539151 35 H 6.797043 8.065451 8.393850 7.543034 6.170828 36 H 2.929237 4.246297 5.260324 5.271268 4.275219 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263818 9.056499 8.681610 7.414649 6.433197 42 H 11.915807 12.912261 12.744338 11.544288 10.425918 43 H 11.040887 12.199065 12.305146 11.267143 10.007151 44 H 7.076838 8.229045 8.539987 7.771975 6.543483 45 H 5.409921 6.503103 6.797973 6.086251 4.904921 46 H 6.455324 7.445029 7.325361 6.172327 4.940666 47 H 6.782591 7.941474 8.097267 7.135696 5.821644 48 H 7.837355 8.942437 8.944971 7.838044 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626428 5.613617 6.430595 7.190478 7.201435 33 H 3.165412 3.688461 4.093117 4.082746 3.605980 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762655 4.037383 4.989134 5.046229 4.094196 36 H 7.308997 8.318932 9.601066 10.029749 9.215672 37 H 8.331555 9.142580 10.508448 11.151116 10.504482 38 H 10.046155 10.630372 12.013537 12.839044 12.368986 39 H 8.149235 8.192014 9.477448 10.607180 10.581977 40 H 5.905018 6.139409 7.478373 8.484696 8.322874 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739872 3.987932 4.920299 4.975413 4.040123 45 H 3.460999 4.488558 5.708033 6.129170 5.423416 46 H 3.319635 3.649065 4.727857 5.433595 5.217404 47 H 4.007884 4.724292 5.633907 5.957103 5.405099 48 H 2.671974 3.194766 3.927398 4.236592 3.850420 31 32 33 34 35 31 C 0.000000 32 H 6.466983 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023392 4.980957 0.000000 35 H 2.827894 7.126651 4.780279 3.483906 0.000000 36 H 7.860899 8.795326 8.574534 5.230626 5.211472 37 H 9.129055 8.392866 9.261704 5.632950 6.806443 38 H 11.022815 9.122936 10.880907 7.018053 8.931546 39 H 9.437766 7.381885 9.493250 5.012849 8.081817 40 H 7.130782 6.479070 7.590490 2.756846 5.632938 41 H 3.363414 5.279375 4.251582 3.182734 4.521270 42 H 3.383811 7.968865 4.847094 6.933352 6.052408 43 H 2.132495 7.987232 4.103343 6.554123 4.562696 44 H 2.799974 5.158771 2.678044 3.644724 2.561343 45 H 4.098929 4.602301 3.784087 2.559280 3.028752 46 H 4.242232 7.414981 6.258868 2.653866 3.060114 47 H 4.428865 8.596081 6.840313 3.882058 2.514178 48 H 3.069530 7.888004 5.750282 3.754847 2.473945 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708600 2.455982 0.000000 39 H 6.282680 4.951695 4.298186 0.000000 40 H 4.744359 4.292294 4.950948 2.470224 0.000000 41 H 8.221516 8.815268 10.099903 7.352035 5.456993 42 H 11.091017 12.233373 13.910209 11.583339 9.503058 43 H 9.723156 11.144938 13.113468 11.541413 9.239368 44 H 6.056358 7.087402 9.032891 8.286844 6.107799 45 H 4.864590 5.513139 7.318942 6.656122 4.598717 46 H 5.799038 6.885512 8.469002 6.399595 4.061901 47 H 5.351709 6.963010 8.869594 7.555389 5.164409 48 H 6.691915 8.110877 9.929662 8.105700 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478699 5.974518 4.513825 0.000000 45 H 4.571393 7.186929 6.069470 1.770137 0.000000 46 H 3.490845 6.387318 6.050770 4.763305 4.411527 47 H 4.893556 6.870219 5.983299 4.909183 4.829086 48 H 3.557949 5.131659 4.545004 4.417843 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299124 0.0724519 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4527276630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= 0.000040 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000050 -0.000019 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000112 0.000000910 0.000000356 2 9 0.000000363 0.000001125 0.000000637 3 9 -0.000000273 0.000000396 -0.000000125 4 8 -0.000000084 -0.000000081 -0.000000112 5 7 0.000000635 -0.000000041 0.000000077 6 7 0.000001075 -0.000000810 0.000000500 7 7 0.000000812 -0.000000524 0.000000338 8 7 -0.000000247 -0.000000140 -0.000000274 9 7 -0.000000415 -0.000002188 -0.000001069 10 6 0.000000808 -0.000000768 0.000000245 11 6 0.000000996 0.000000160 0.000000600 12 6 0.000000321 0.000000004 0.000000385 13 6 0.000000021 0.000000387 0.000000263 14 6 -0.000000190 0.000000693 0.000000186 15 6 -0.000000614 0.000000864 -0.000000040 16 6 -0.000000160 0.000000461 -0.000000045 17 6 -0.000000107 0.000000306 0.000000011 18 6 -0.000000253 -0.000000116 0.000000134 19 6 -0.000000632 -0.000001610 -0.000001164 20 6 -0.000000250 -0.000000483 -0.000000396 21 6 -0.000000083 -0.000000652 -0.000000258 22 6 -0.000000064 -0.000001140 -0.000000547 23 6 -0.000000343 -0.000001372 -0.000000665 24 6 -0.000000530 -0.000001186 -0.000000723 25 6 -0.000000314 -0.000000825 -0.000000565 26 6 0.000000041 0.000000593 0.000000220 27 6 -0.000000105 0.000000388 0.000000013 28 6 -0.000000311 0.000000607 0.000000221 29 6 -0.000000026 0.000000969 0.000000313 30 6 0.000000165 0.000001108 0.000000528 31 6 0.000000164 0.000000905 0.000000449 32 1 0.000000981 -0.000001138 0.000000186 33 1 0.000000988 0.000000176 0.000000753 34 1 -0.000000220 -0.000000138 -0.000000204 35 1 -0.000000046 0.000000870 0.000000311 36 1 -0.000000029 0.000000259 0.000000082 37 1 0.000000077 -0.000000476 -0.000000142 38 1 -0.000000065 -0.000001202 -0.000000539 39 1 -0.000000662 -0.000001382 -0.000000959 40 1 -0.000000518 -0.000000638 -0.000000590 41 1 -0.000000302 0.000000120 -0.000000142 42 1 -0.000000063 0.000001099 0.000000405 43 1 0.000000251 0.000001413 0.000000738 44 1 0.000000643 0.000000423 0.000000582 45 1 0.000000523 0.000000105 0.000000365 46 1 -0.000000725 0.000000532 -0.000000235 47 1 -0.000000727 0.000001057 -0.000000097 48 1 -0.000000619 0.000000981 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002188 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 0.000000532 RMS 0.000000097 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.96D-11 DEPred=-3.03D-11 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.11581917D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32349 0.67651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 -0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04291 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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-3.13391 0.00000 -0.00000 0.00000 0.00000 -3.13391 D99 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00428 0.00000 -0.00000 0.00000 -0.00000 0.00427 D101 -3.12674 0.00000 -0.00000 -0.00000 -0.00000 -3.12674 D102 0.01493 -0.00000 -0.00000 -0.00000 -0.00000 0.01493 D103 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 0.00000 -3.14133 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D112 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 -0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 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 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000144 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.704151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926446 6.673657 2 9 0 -1.989259 10.819219 2.821689 3 9 0 2.367750 9.376062 -0.054742 4 8 0 1.084469 8.418404 4.470012 5 7 0 1.125835 11.197522 5.089245 6 7 0 2.143273 10.918515 5.935546 7 7 0 2.702124 12.623082 4.566771 8 7 0 -0.492352 7.381519 6.489987 9 7 0 3.769314 4.254666 11.990083 10 6 0 3.060292 11.796630 5.583578 11 6 0 1.480218 12.213070 4.284105 12 6 0 -0.101823 10.427956 5.115921 13 6 0 -0.055078 9.191358 4.179727 14 6 0 -1.351193 8.339271 4.373895 15 6 0 -1.368963 7.117939 3.443991 16 6 0 -1.478356 7.879583 5.803363 17 6 0 -2.193853 7.228682 8.034172 18 6 0 -0.874540 7.012734 7.765497 19 6 0 2.985393 4.722475 11.278602 20 6 0 0.121013 6.429807 8.682267 21 6 0 -0.114474 6.371334 10.060181 22 6 0 0.818210 5.810015 10.914150 23 6 0 2.013886 5.301826 10.397239 24 6 0 2.264412 5.361859 9.023762 25 6 0 1.322477 5.922355 8.177976 26 6 0 0.069848 9.649357 2.730013 27 6 0 1.179020 9.294911 1.966265 28 6 0 1.283487 9.734326 0.658425 29 6 0 0.320696 10.524806 0.057914 30 6 0 -0.791107 10.885656 0.808385 31 6 0 -0.892896 10.445726 2.114706 32 1 0 4.018841 11.848016 6.080805 33 1 0 0.825167 12.618356 3.526569 34 1 0 0.912724 7.973418 5.322995 35 1 0 -2.207693 8.974790 4.140692 36 1 0 -2.744119 7.002895 8.934783 37 1 0 -1.027563 6.782102 10.475296 38 1 0 0.628869 5.770793 11.980398 39 1 0 3.191685 4.967671 8.624602 40 1 0 1.511242 5.963536 7.112528 41 1 0 1.954031 8.677468 2.398994 42 1 0 0.441068 10.847315 -0.969033 43 1 0 -1.579573 11.502610 0.394530 44 1 0 -0.929754 11.081049 4.841408 45 1 0 -0.239993 10.104690 6.146910 46 1 0 -0.486840 6.499189 3.616901 47 1 0 -2.259950 6.514110 3.627462 48 1 0 -1.377257 7.427886 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917676 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.481998 3.871528 5.596487 2.847570 0.000000 6 N 5.977072 5.175305 6.189757 3.085354 1.352498 7 N 7.665632 5.320555 5.658032 4.506161 2.188581 8 N 2.551363 5.245467 7.415650 2.764379 4.375213 9 N 9.342028 12.661515 13.163240 9.005363 10.139665 10 C 7.254541 5.837922 6.174902 4.068945 2.084567 11 C 6.630340 4.014817 5.259459 3.819774 1.343568 12 C 4.117872 2.996499 5.825893 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994430 5.875228 2.438843 3.849284 15 C 3.697788 3.804143 5.594933 2.960280 5.057062 16 C 1.734572 4.218158 7.165847 2.938745 4.277907 17 C 1.718390 6.332755 9.531526 4.986589 5.953538 18 C 2.540040 6.338230 8.789419 4.083362 5.355023 19 C 8.187417 11.551486 12.267112 7.976860 9.148352 20 C 3.984813 7.620142 9.490183 4.756664 6.053972 21 C 4.699688 8.700245 10.839810 6.072721 7.038512 22 C 6.072295 9.922798 11.637626 6.957118 7.940364 23 C 6.758201 10.190965 11.223570 6.760835 7.982648 24 C 6.291556 9.292051 9.926920 5.609935 7.129639 25 C 4.977351 7.977260 8.988789 4.476148 6.116070 26 C 5.273569 2.370001 3.620760 2.360572 3.012954 27 C 6.427565 3.618460 2.346089 2.654421 3.657288 28 C 7.590275 4.070328 1.346324 4.037258 4.668828 29 C 7.835902 3.614004 2.350049 4.948423 5.139560 30 C 6.923954 2.343795 3.605861 4.797149 4.700818 31 C 5.610592 1.356957 4.059864 3.683406 3.672649 32 H 8.042816 6.912129 6.817741 4.792435 3.126631 33 H 6.810490 3.413905 5.071274 4.312415 2.133337 34 H 4.118828 4.772486 5.744960 0.977286 3.239584 35 H 2.847528 2.278025 6.220721 3.355049 4.117365 36 H 2.453644 7.245969 10.610122 6.049457 6.881832 37 H 4.423397 8.706370 11.363912 6.572793 7.289898 38 H 6.768923 10.780685 12.683307 7.976422 8.785463 39 H 7.115221 9.734300 9.769534 5.797286 7.455034 40 H 4.919300 7.364948 7.984278 3.631997 5.624662 41 H 6.569807 4.507250 2.584573 2.261055 3.778098 42 H 8.867506 4.502982 2.590871 5.991393 6.106904 43 H 7.360175 2.554598 4.506152 5.763594 5.427030 44 H 4.183807 2.295729 6.144330 3.359272 2.073749 45 H 3.538256 3.824602 6.766957 2.722086 2.044119 46 H 4.193690 4.642444 5.468642 2.623013 5.181009 47 H 3.433612 4.388223 6.570007 3.939716 5.961098 48 H 4.592887 3.472091 4.882124 3.366828 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445702 6.432528 0.000000 9 N 9.149225 11.237208 7.628241 0.000000 10 C 1.317532 1.358382 5.738995 9.921050 0.000000 11 C 2.200630 1.319493 5.665760 11.311864 2.087747 12 C 2.439853 3.603090 3.364721 10.017450 3.477203 13 C 3.301320 4.419127 2.967159 9.999928 4.296948 14 C 4.615468 5.900645 2.476437 10.045392 5.733922 15 C 5.743520 6.938370 3.180568 10.374772 6.788688 16 C 4.729564 6.442542 1.300663 8.885582 5.999240 17 C 6.068753 8.068024 2.302818 7.749411 7.380894 18 C 5.264128 7.382437 1.381664 6.857073 6.567293 19 C 8.224861 10.370560 6.488148 1.157403 9.081992 20 C 5.637598 7.871219 2.467400 5.383585 6.858865 21 C 6.541168 8.786075 3.729550 4.825828 7.717055 22 C 7.255278 9.500327 4.874465 3.505105 8.323550 23 C 7.174305 9.384499 5.086548 2.591375 8.151612 24 C 6.358316 8.531220 4.254267 3.505662 7.339930 25 C 5.537492 7.735888 2.876120 4.827045 6.652669 26 C 4.023094 4.375568 4.426800 11.337444 4.657936 27 C 4.395573 4.489899 5.188315 11.514799 4.783590 28 C 5.476270 5.062866 6.534249 12.830139 5.627367 29 C 6.166307 5.513959 7.205058 13.913456 6.297292 30 C 5.907575 5.417266 6.681979 13.776714 6.202066 31 C 4.903129 4.865971 5.356574 12.553426 5.430075 32 H 2.098292 2.150992 6.361438 9.625009 1.081060 33 H 3.229555 2.145928 6.159721 12.257666 3.146792 34 H 3.250087 5.039167 1.920014 8.151029 4.392824 35 H 5.092197 6.131711 3.316639 10.936961 6.147875 36 H 6.943638 8.962566 3.345271 7.701456 8.240246 37 H 6.911834 9.107046 4.065519 5.629613 8.110793 38 H 8.082865 10.306023 5.830625 3.487281 9.118215 39 H 6.613829 8.678189 4.894422 3.488337 7.476615 40 H 5.131917 7.228321 2.532315 5.640006 6.225932 41 H 4.191098 4.563635 4.939686 10.716595 4.592881 42 H 7.111664 6.237855 8.277680 14.915727 7.120269 43 H 6.701015 6.082432 7.437745 14.683329 6.967138 44 H 3.266045 3.955228 4.073777 10.944602 4.121085 45 H 2.527240 4.182725 2.756274 9.189124 3.751251 46 H 5.641281 6.969491 3.005522 9.657272 6.671795 47 H 6.641867 7.926160 3.474313 10.554172 7.748314 48 H 6.090541 6.952417 4.187086 11.338852 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562551 1.535152 0.000000 16 C 5.462638 2.976848 2.526395 1.506938 2.481673 17 C 7.239194 4.809172 4.825268 3.916772 4.665026 18 C 6.686439 4.391023 4.275005 3.672854 4.350969 19 C 10.358454 8.947740 8.922411 8.919763 9.277919 20 C 7.391712 5.362245 5.284888 4.937156 5.489361 21 C 8.368511 6.395470 6.521948 6.142971 6.775332 22 C 9.240934 7.469357 7.586077 7.340189 7.892886 23 C 9.242322 7.658052 7.620140 7.538601 7.942895 24 C 8.367700 6.821703 6.596194 6.599913 6.886151 25 C 7.400014 5.630741 5.345094 5.240326 5.575291 26 C 3.313151 2.515600 1.525463 2.537328 2.998003 27 C 3.738817 3.583948 2.536361 3.621037 3.662663 28 C 4.396411 4.719054 3.806065 4.763658 4.651919 29 C 4.696319 5.076548 4.348405 5.118542 5.091877 30 C 4.359080 4.386283 3.844260 4.417085 4.634225 31 C 3.668988 3.103773 2.557282 3.122679 3.614942 32 H 3.131453 4.464016 5.221948 6.637929 7.639034 33 H 1.080374 2.860630 3.598022 4.874944 5.922468 34 H 4.401817 2.664009 1.930565 2.481927 3.077108 35 H 4.909961 2.738148 2.163835 1.091724 2.153313 36 H 8.162093 5.770311 5.884801 4.952559 5.661545 37 H 8.609021 6.547683 6.810613 6.305284 7.047595 38 H 10.072769 8.327312 8.545088 8.269015 8.869970 39 H 8.617705 7.278238 6.938150 7.076294 7.229238 40 H 6.859856 5.149705 4.633953 4.619281 4.804829 41 H 4.034677 3.830461 2.733424 3.865116 3.816601 42 H 5.526352 6.123500 5.431213 6.168417 6.054688 43 H 4.999587 5.062625 4.689743 5.088637 5.344990 44 H 2.720299 1.089660 2.184906 2.813099 4.225154 45 H 3.297641 1.089280 2.176736 2.737709 4.183423 46 H 6.079714 4.222619 2.784056 2.169344 1.091279 47 H 6.848225 4.710755 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161032 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254447 5.761922 10.288486 6.767381 27 C 4.877306 7.243277 6.561747 10.530421 7.377864 28 C 6.126845 8.530638 7.910411 11.866056 8.755183 29 C 6.576015 8.989331 8.553950 12.910131 9.549259 30 C 5.870144 8.219073 7.962908 12.722901 9.093106 31 C 4.531450 6.861628 6.611899 11.479274 7.764566 32 H 6.785618 7.984451 7.082607 8.880228 7.163634 33 H 5.739859 7.647323 7.230526 11.274109 8.085493 34 H 2.440660 4.189980 3.175380 7.094635 3.780774 35 H 2.120350 4.267115 4.331994 9.797964 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820233 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184489 5.870673 4.631904 2.673274 3.401499 40 H 3.784553 4.022157 2.686846 4.590156 2.148075 41 H 4.899758 7.145568 6.290588 9.775127 6.920365 42 H 7.639173 10.054601 9.629478 13.928094 10.619058 43 H 6.510918 8.775417 8.659516 13.611473 9.864680 44 H 3.387581 5.160661 5.010442 9.858870 6.122937 45 H 2.569566 3.956103 3.547205 8.105900 4.479188 46 H 2.769334 4.791486 4.198201 8.597371 5.102180 47 H 2.685135 4.464759 4.392188 9.447938 5.588126 48 H 3.436934 5.698760 5.407206 10.257762 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031859 9.070870 9.025889 7.925278 6.718625 27 C 8.702407 9.609335 9.366058 8.152008 7.069657 28 C 10.082510 10.990750 10.724973 9.489970 8.430675 29 C 10.839097 11.846291 11.706752 10.527131 9.387306 30 C 10.316621 11.422719 11.445230 10.360548 9.133043 31 C 8.963101 10.091972 10.173959 9.140534 7.882385 32 H 7.931820 8.370348 8.093458 7.335479 6.839734 33 H 9.088250 10.046387 10.106967 9.216686 8.168190 34 H 5.105167 5.995853 5.839342 4.726836 3.539162 35 H 6.797050 8.065458 8.393854 7.543035 6.170828 36 H 2.929235 4.246297 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263821 9.056503 8.681617 7.414658 6.433205 42 H 11.915812 12.912267 12.744345 11.544295 10.425923 43 H 11.040893 12.199074 12.305156 11.267151 10.007156 44 H 7.076841 8.229056 8.540006 7.771996 6.543497 45 H 5.409934 6.503122 6.797998 6.086277 4.904943 46 H 6.455297 7.444996 7.325319 6.172281 4.940624 47 H 6.782575 7.941450 8.097234 7.135656 5.821609 48 H 7.837341 8.942416 8.944941 7.838009 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626406 5.613587 6.430556 7.190436 7.201399 33 H 3.165433 3.688503 4.093158 4.082770 3.605984 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989129 5.046224 4.094191 36 H 7.308991 8.318930 9.601064 10.029744 9.215663 37 H 8.331559 9.142583 10.508451 11.151121 10.504487 38 H 10.046163 10.630378 12.013542 12.839051 12.368995 39 H 8.149247 8.192025 9.477457 10.607189 10.581986 40 H 5.905026 6.139418 7.478380 8.484701 8.322878 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987940 4.920309 4.975424 4.040133 45 H 3.460999 4.488556 5.708032 6.129172 5.423421 46 H 3.319643 3.649075 4.727869 5.433608 5.217417 47 H 4.007885 4.724292 5.633907 5.957103 5.405101 48 H 2.671975 3.194762 3.927396 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466956 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023420 4.980990 0.000000 35 H 2.827890 7.126654 4.780268 3.483905 0.000000 36 H 7.860889 8.795341 8.574497 5.230624 5.211472 37 H 9.129061 8.392928 9.261711 5.632953 6.806453 38 H 11.022824 9.123035 10.880941 7.018059 8.931555 39 H 9.437777 7.382022 9.493331 5.012862 8.081815 40 H 7.130788 6.479168 7.590549 2.756860 5.632933 41 H 3.363414 5.279351 4.251630 3.182733 4.521268 42 H 3.383811 7.968818 4.847118 6.933351 6.052402 43 H 2.132495 7.987194 4.103333 6.554122 4.562690 44 H 2.799982 5.158773 2.678033 3.644726 2.561339 45 H 4.098934 4.602306 3.784081 2.559280 3.028767 46 H 4.242243 7.414981 6.258893 2.653844 3.060114 47 H 4.428867 8.596084 6.840318 3.882045 2.514176 48 H 3.069539 7.887990 5.750296 3.754828 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950949 2.470224 0.000000 41 H 8.221517 8.815269 10.099907 7.352045 5.457004 42 H 11.091012 12.233377 13.910216 11.583347 9.503062 43 H 9.723145 11.144944 13.113478 11.541422 9.239371 44 H 6.056318 7.087398 9.032902 8.286870 6.107814 45 H 4.864567 5.513147 7.318960 6.656150 4.598739 46 H 5.799044 6.885493 8.468970 6.399544 4.061855 47 H 5.351728 6.963005 8.869574 7.555343 5.164369 48 H 6.691925 8.110871 9.929644 8.105658 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478706 5.974530 4.513835 0.000000 45 H 4.571387 7.186931 6.069476 1.770137 0.000000 46 H 3.490852 6.387331 6.050782 4.763301 4.411522 47 H 4.893555 6.870220 5.983302 4.909177 4.829090 48 H 3.557940 5.131663 4.545015 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518460064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000043 0.000012 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2978 2777. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000678 0.000000229 2 9 0.000000358 0.000001112 0.000000672 3 9 -0.000000377 0.000000399 -0.000000063 4 8 -0.000000117 -0.000000028 -0.000000086 5 7 0.000000670 -0.000000183 0.000000532 6 7 0.000000618 -0.000000532 0.000000141 7 7 0.000001160 -0.000000493 0.000000592 8 7 -0.000000217 0.000000143 -0.000000134 9 7 -0.000000421 -0.000002104 -0.000001081 10 6 0.000000952 -0.000000733 0.000000200 11 6 0.000000886 -0.000000263 0.000000462 12 6 0.000000565 0.000000260 0.000000390 13 6 -0.000000031 0.000000328 0.000000125 14 6 -0.000000157 0.000000743 0.000000154 15 6 -0.000000600 0.000000790 -0.000000065 16 6 -0.000000053 0.000000354 0.000000164 17 6 -0.000000073 0.000000193 0.000000016 18 6 -0.000000172 -0.000000045 -0.000000170 19 6 -0.000000569 -0.000001702 -0.000001081 20 6 -0.000000223 -0.000000512 -0.000000355 21 6 -0.000000095 -0.000000730 -0.000000293 22 6 -0.000000094 -0.000001119 -0.000000559 23 6 -0.000000293 -0.000001351 -0.000000731 24 6 -0.000000486 -0.000001170 -0.000000657 25 6 -0.000000425 -0.000000744 -0.000000564 26 6 0.000000027 0.000000537 0.000000237 27 6 -0.000000185 0.000000369 0.000000069 28 6 -0.000000173 0.000000597 0.000000074 29 6 -0.000000016 0.000000945 0.000000365 30 6 0.000000141 0.000001142 0.000000551 31 6 0.000000165 0.000000953 0.000000477 32 1 0.000000983 -0.000001136 0.000000195 33 1 0.000000894 0.000000228 0.000000615 34 1 -0.000000156 -0.000000153 -0.000000157 35 1 -0.000000024 0.000000930 0.000000362 36 1 -0.000000051 0.000000242 0.000000066 37 1 0.000000048 -0.000000503 -0.000000166 38 1 -0.000000061 -0.000001227 -0.000000531 39 1 -0.000000656 -0.000001328 -0.000000939 40 1 -0.000000536 -0.000000610 -0.000000585 41 1 -0.000000286 0.000000072 -0.000000155 42 1 -0.000000053 0.000001106 0.000000396 43 1 0.000000285 0.000001429 0.000000734 44 1 0.000000633 0.000000470 0.000000575 45 1 0.000000512 0.000000017 0.000000328 46 1 -0.000000775 0.000000560 -0.000000269 47 1 -0.000000768 0.000001043 -0.000000069 48 1 -0.000000640 0.000001027 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 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 0.000000207 RMS 0.000000044 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 3.82D-11 DEPred=-6.70D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.85120749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73257 0.26743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 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 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 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 1.96771 -0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 0.00000 1.92452 A23 1.86987 0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 0.00000 -0.00000 0.00000 -0.00000 1.89020 A33 1.92384 0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 -0.00000 0.00000 1.89558 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 -0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 -0.00000 0.00000 -0.00000 2.14202 A41 2.15748 -0.00000 0.00000 -0.00000 0.00000 2.15749 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.836020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926431 6.673651 2 9 0 -1.989259 10.819224 2.821692 3 9 0 2.367745 9.376063 -0.054744 4 8 0 1.084466 8.418401 4.470009 5 7 0 1.125838 11.197514 5.089250 6 7 0 2.143269 10.918504 5.935558 7 7 0 2.702138 12.623062 4.566781 8 7 0 -0.492354 7.381519 6.489985 9 7 0 3.769323 4.254692 11.990086 10 6 0 3.060296 11.796613 5.583593 11 6 0 1.480233 12.213056 4.284108 12 6 0 -0.101823 10.427954 5.115922 13 6 0 -0.055080 9.191357 4.179725 14 6 0 -1.351197 8.339271 4.373893 15 6 0 -1.368970 7.117941 3.443986 16 6 0 -1.478359 7.879579 5.803360 17 6 0 -2.193857 7.228669 8.034166 18 6 0 -0.874542 7.012730 7.765493 19 6 0 2.985400 4.722495 11.278604 20 6 0 0.121013 6.429809 8.682265 21 6 0 -0.114474 6.371337 10.060178 22 6 0 0.818212 5.810024 10.914149 23 6 0 2.013890 5.301840 10.397240 24 6 0 2.264417 5.361871 9.023762 25 6 0 1.322479 5.922361 8.177974 26 6 0 0.069845 9.649358 2.730013 27 6 0 1.179016 9.294910 1.966264 28 6 0 1.283483 9.734328 0.658424 29 6 0 0.320694 10.524811 0.057915 30 6 0 -0.791107 10.885663 0.808387 31 6 0 -0.892898 10.445730 2.114707 32 1 0 4.018841 11.847996 6.080826 33 1 0 0.825189 12.618343 3.526566 34 1 0 0.912721 7.973415 5.322992 35 1 0 -2.207697 8.974792 4.140693 36 1 0 -2.744123 7.002877 8.934776 37 1 0 -1.027566 6.782101 10.475293 38 1 0 0.628871 5.770803 11.980397 39 1 0 3.191692 4.967686 8.624603 40 1 0 1.511245 5.963541 7.112527 41 1 0 1.954026 8.677465 2.398991 42 1 0 0.441067 10.847323 -0.969031 43 1 0 -1.579572 11.502620 0.394534 44 1 0 -0.929751 11.081051 4.841407 45 1 0 -0.239998 10.104687 6.146910 46 1 0 -0.486847 6.499190 3.616892 47 1 0 -2.259957 6.514113 3.627456 48 1 0 -1.377265 7.427892 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917681 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647825 4.234228 4.799720 0.000000 5 N 5.482005 3.871531 5.596489 2.847567 0.000000 6 N 5.977074 5.175308 6.189769 3.085355 1.352498 7 N 7.665639 5.320562 5.658031 4.506152 2.188581 8 N 2.551363 5.245466 7.415649 2.764378 4.375205 9 N 9.342028 12.661509 13.163236 9.005358 10.139641 10 C 7.254544 5.837927 6.174911 4.068942 2.084567 11 C 6.630350 4.014823 5.259452 3.819764 1.343568 12 C 4.117880 2.996498 5.825893 2.421319 1.449167 13 C 4.045192 2.869713 4.882103 1.407228 2.499293 14 C 2.847111 2.994431 5.875227 2.438843 3.849284 15 C 3.697783 3.804143 5.594932 2.960281 5.057061 16 C 1.734572 4.218160 7.165847 2.938745 4.277906 17 C 1.718390 6.332758 9.531525 4.986589 5.953539 18 C 2.540040 6.338230 8.789418 4.083361 5.355017 19 C 8.187416 11.551481 12.267109 7.976856 9.148330 20 C 3.984813 7.620140 9.490181 4.756662 6.053961 21 C 4.699689 8.700242 10.839808 6.072719 7.038500 22 C 6.072295 9.922794 11.637624 6.957115 7.940348 23 C 6.758201 10.190960 11.223568 6.760831 7.982629 24 C 6.291556 9.292047 9.926918 5.609931 7.129620 25 C 4.977351 7.977258 8.988787 4.476144 6.116055 26 C 5.273572 2.370001 3.620760 2.360572 3.012956 27 C 6.427566 3.618460 2.346089 2.654421 3.657290 28 C 7.590276 4.070328 1.346324 4.037258 4.668831 29 C 7.835904 3.614004 2.350049 4.948423 5.139563 30 C 6.923957 2.343795 3.605861 4.797149 4.700821 31 C 5.610596 1.356957 4.059864 3.683406 3.672652 32 H 8.042816 6.912134 6.817756 4.792433 3.126631 33 H 6.810504 3.413912 5.071256 4.312403 2.133337 34 H 4.118829 4.772486 5.744960 0.977286 3.239578 35 H 2.847528 2.278027 6.220721 3.355049 4.117366 36 H 2.453644 7.245973 10.610121 6.049458 6.881834 37 H 4.423397 8.706367 11.363910 6.572791 7.289888 38 H 6.768923 10.780679 12.683304 7.976419 8.785447 39 H 7.115221 9.734297 9.769531 5.797282 7.455013 40 H 4.919300 7.364948 7.984277 3.631994 5.624648 41 H 6.569806 4.507250 2.584573 2.261054 3.778099 42 H 8.867508 4.502982 2.590871 5.991392 6.106907 43 H 7.360179 2.554598 4.506152 5.763593 5.427034 44 H 4.183821 2.295727 6.144327 3.359272 2.073749 45 H 3.538262 3.824599 6.766959 2.722088 2.044119 46 H 4.193685 4.642443 5.468639 2.623014 5.181007 47 H 3.433604 4.388224 6.570006 3.939717 5.961098 48 H 4.592883 3.472090 4.882124 3.366830 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445690 6.432516 0.000000 9 N 9.149194 11.237169 7.628240 0.000000 10 C 1.317532 1.358382 5.738982 9.921010 0.000000 11 C 2.200630 1.319493 5.665751 11.311834 2.087747 12 C 2.439853 3.603090 3.364718 10.017438 3.477203 13 C 3.301322 4.419125 2.967157 9.999923 4.296949 14 C 4.615467 5.900644 2.476438 10.045392 5.733921 15 C 5.743521 6.938368 3.180572 10.374781 6.788687 16 C 4.729559 6.442540 1.300663 8.885582 5.999236 17 C 6.068748 8.068024 2.302818 7.749411 7.380890 18 C 5.264116 7.382427 1.381664 6.857073 6.567280 19 C 8.224831 10.370524 6.488147 1.157403 9.081955 20 C 5.637580 7.871201 2.467400 5.383584 6.858844 21 C 6.541148 8.786056 3.729550 4.825828 7.717033 22 C 7.255254 9.500302 4.874465 3.505105 8.323521 23 C 7.174278 9.384468 5.086548 2.591374 8.151579 24 C 6.358290 8.531189 4.254268 3.505662 7.339897 25 C 5.537470 7.735863 2.876121 4.827045 6.652643 26 C 4.023101 4.375568 4.426799 11.337439 4.657941 27 C 4.395582 4.489898 5.188313 11.514795 4.783597 28 C 5.476280 5.062867 6.534248 12.830135 5.627377 29 C 6.166316 5.513964 7.205057 13.913452 6.297301 30 C 5.907582 5.417273 6.681978 13.776709 6.202074 31 C 4.903134 4.865976 5.356573 12.553420 5.430082 32 H 2.098292 2.150992 6.361423 9.624961 1.081060 33 H 3.229555 2.145928 6.159715 12.257640 3.146792 34 H 3.250082 5.039155 1.920012 8.151025 4.392815 35 H 5.092196 6.131713 3.316639 10.936960 6.147875 36 H 6.943633 8.962568 3.345271 7.701456 8.240243 37 H 6.911817 9.107032 4.065518 5.629613 8.110774 38 H 8.082840 10.305998 5.830624 3.487281 9.118186 39 H 6.613803 8.678154 4.894423 3.488337 7.476580 40 H 5.131898 7.228297 2.532317 5.640006 6.225908 41 H 4.191107 4.563630 4.939684 10.716591 4.592886 42 H 7.111674 6.237860 8.277679 14.915722 7.120280 43 H 6.701022 6.082440 7.437744 14.683323 6.967147 44 H 3.266044 3.955229 4.073777 10.944592 4.121085 45 H 2.527237 4.182725 2.756270 9.189113 3.751250 46 H 5.641282 6.969486 3.005528 9.657284 6.671793 47 H 6.641867 7.926158 3.474318 10.554183 7.748313 48 H 6.090544 6.952416 4.187089 11.338860 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390980 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897792 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976850 2.526395 1.506938 2.481673 17 C 7.239198 4.809176 4.825269 3.916772 4.665024 18 C 6.686434 4.391022 4.275004 3.672855 4.350971 19 C 10.358427 8.947729 8.922406 8.919763 9.277928 20 C 7.391699 5.362241 5.284886 4.937157 5.489366 21 C 8.368498 6.395465 6.521945 6.142970 6.775336 22 C 9.240916 7.469349 7.586073 7.340188 7.892892 23 C 9.242299 7.658042 7.620136 7.538601 7.942903 24 C 8.367676 6.821694 6.596190 6.599914 6.886159 25 C 7.399995 5.630735 5.345091 5.240328 5.575299 26 C 3.313148 2.515600 1.525463 2.537328 2.998002 27 C 3.738811 3.583948 2.536361 3.621036 3.662661 28 C 4.396406 4.719054 3.806065 4.763657 4.651918 29 C 4.696318 5.076547 4.348405 5.118542 5.091876 30 C 4.359081 4.386282 3.844259 4.417086 4.634224 31 C 3.668990 3.103772 2.557281 3.122679 3.614942 32 H 3.131453 4.464015 5.221949 6.637927 7.639035 33 H 1.080374 2.860630 3.598016 4.874943 5.922463 34 H 4.401807 2.664008 1.930565 2.481928 3.077111 35 H 4.909963 2.738148 2.163834 1.091724 2.153313 36 H 8.162099 5.770316 5.884802 4.952559 5.661542 37 H 8.609012 6.547679 6.810610 6.305283 7.047597 38 H 10.072751 8.327304 8.545084 8.269014 8.869975 39 H 8.617678 7.278228 6.938146 7.076296 7.229248 40 H 6.859837 5.149699 4.633951 4.619284 4.804838 41 H 4.034668 3.830462 2.733424 3.865115 3.816599 42 H 5.526351 6.123499 5.431213 6.168417 6.054687 43 H 4.999591 5.062623 4.689743 5.088638 5.344990 44 H 2.720301 1.089660 2.184906 2.813102 4.225155 45 H 3.297642 1.089280 2.176737 2.737708 4.183423 46 H 6.079708 4.222620 2.784056 2.169344 1.091279 47 H 6.848223 4.710756 3.511996 2.171224 1.091846 48 H 5.884003 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717572 3.027140 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452127 2.418944 25 C 4.161033 3.753897 2.487157 3.717376 1.398332 26 C 3.869692 6.254448 5.761921 10.288481 6.767379 27 C 4.877305 7.243277 6.561746 10.530417 7.377862 28 C 6.126844 8.530638 7.910410 11.866053 8.755181 29 C 6.576015 8.989332 8.553950 12.910127 9.549258 30 C 5.870145 8.219075 7.962907 12.722896 9.093105 31 C 4.531451 6.861630 6.611899 11.479269 7.764564 32 H 6.785612 7.984443 7.082591 8.880183 7.163609 33 H 5.739860 7.647331 7.230524 11.274086 8.085483 34 H 2.440660 4.189980 3.175379 7.094631 3.780772 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742036 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784555 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145567 6.290587 9.775124 6.920363 42 H 7.639173 10.054602 9.629477 13.928090 10.619057 43 H 6.510919 8.775419 8.659516 13.611468 9.864679 44 H 3.387587 5.160670 5.010445 9.858861 6.122936 45 H 2.569566 3.956106 3.547204 8.105891 4.479183 46 H 2.769334 4.791485 4.198204 8.597382 5.102187 47 H 2.685135 4.464756 4.392191 9.447949 5.588132 48 H 3.436934 5.698759 5.407208 10.257770 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031856 9.070866 9.025885 7.925274 6.718622 27 C 8.702405 9.609332 9.366055 8.152005 7.069655 28 C 10.082508 10.990747 10.724969 9.489968 8.430673 29 C 10.839095 11.846288 11.706749 10.527128 9.387304 30 C 10.316618 11.422716 11.445226 10.360545 9.133041 31 C 8.963098 10.091969 10.173955 9.140531 7.882384 32 H 7.931792 8.370313 8.093418 7.335441 6.839704 33 H 9.088241 10.046373 10.106947 9.216665 8.168174 34 H 5.105165 5.995850 5.839339 4.726832 3.539159 35 H 6.797048 8.065456 8.393852 7.543035 6.170828 36 H 2.929236 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263819 9.056500 8.681614 7.414655 6.433203 42 H 11.915810 12.912264 12.744342 11.544293 10.425921 43 H 11.040890 12.199070 12.305153 11.267149 10.007155 44 H 7.076839 8.229051 8.539999 7.771990 6.543493 45 H 5.409928 6.503115 6.797989 6.086270 4.904937 46 H 6.455303 7.445004 7.325329 6.172293 4.940634 47 H 6.782580 7.941458 8.097244 7.135667 5.821618 48 H 7.837344 8.942421 8.944948 7.838018 6.554876 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626413 5.613597 6.430569 7.190449 7.201410 33 H 3.165424 3.688488 4.093142 4.082760 3.605980 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094193 36 H 7.308992 8.318930 9.601064 10.029745 9.215666 37 H 8.331556 9.142581 10.508449 11.151118 10.504485 38 H 10.046159 10.630374 12.013539 12.839047 12.368991 39 H 8.149244 8.192022 9.477454 10.607187 10.581984 40 H 5.905024 6.139416 7.478379 8.484701 8.322878 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987937 4.920306 4.975420 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319642 3.649072 4.727866 5.433606 5.217415 47 H 4.007885 4.724291 5.633906 5.957103 5.405101 48 H 2.671975 3.194761 3.927395 4.236595 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466964 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023412 4.980980 0.000000 35 H 2.827891 7.126653 4.780272 3.483905 0.000000 36 H 7.860891 8.795333 8.574507 5.230624 5.211472 37 H 9.129058 8.392904 9.261706 5.632951 6.806450 38 H 11.022820 9.122999 10.880928 7.018056 8.931552 39 H 9.437774 7.381980 9.493306 5.012858 8.081816 40 H 7.130787 6.479140 7.590532 2.756857 5.632935 41 H 3.363414 5.279360 4.251613 3.182733 4.521268 42 H 3.383811 7.968833 4.847108 6.933351 6.052404 43 H 2.132495 7.987205 4.103333 6.554122 4.562692 44 H 2.799979 5.158772 2.678038 3.644726 2.561341 45 H 4.098932 4.602304 3.784084 2.559281 3.028763 46 H 4.242242 7.414980 6.258884 2.653848 3.060114 47 H 4.428868 8.596082 6.840316 3.882047 2.514176 48 H 3.069538 7.887993 5.750290 3.754831 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708599 2.455981 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744361 4.292295 4.950948 2.470223 0.000000 41 H 8.221516 8.815268 10.099904 7.352042 5.457001 42 H 11.091013 12.233374 13.910212 11.583345 9.503062 43 H 9.723148 11.144941 13.113473 11.541420 9.239371 44 H 6.056329 7.087397 9.032896 8.286863 6.107811 45 H 4.864572 5.513142 7.318952 6.656143 4.598735 46 H 5.799041 6.885497 8.468978 6.399557 4.061866 47 H 5.351724 6.963008 8.869581 7.555355 5.164379 48 H 6.691923 8.110873 9.929648 8.105668 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478704 5.974525 4.513831 0.000000 45 H 4.571389 7.186930 6.069474 1.770137 0.000000 46 H 3.490849 6.387329 6.050781 4.763302 4.411523 47 H 4.893554 6.870220 5.983302 4.909179 4.829089 48 H 3.557940 5.131662 4.545014 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522501742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000012 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1365 732. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000748 0.000000271 2 9 0.000000344 0.000001107 0.000000654 3 9 -0.000000357 0.000000413 -0.000000069 4 8 -0.000000142 -0.000000032 -0.000000086 5 7 0.000000771 -0.000000175 0.000000380 6 7 0.000000689 -0.000000613 0.000000115 7 7 0.000001063 -0.000000447 0.000000458 8 7 -0.000000241 0.000000005 -0.000000098 9 7 -0.000000538 -0.000002105 -0.000001178 10 6 0.000000931 -0.000000800 0.000000333 11 6 0.000000776 -0.000000125 0.000000592 12 6 0.000000535 0.000000213 0.000000376 13 6 0.000000037 0.000000340 0.000000154 14 6 -0.000000164 0.000000659 0.000000123 15 6 -0.000000600 0.000000812 -0.000000077 16 6 -0.000000083 0.000000422 0.000000119 17 6 -0.000000034 0.000000271 0.000000069 18 6 -0.000000152 -0.000000072 -0.000000162 19 6 -0.000000240 -0.000001843 -0.000000795 20 6 -0.000000225 -0.000000499 -0.000000360 21 6 -0.000000103 -0.000000662 -0.000000371 22 6 -0.000000268 -0.000001058 -0.000000498 23 6 -0.000000397 -0.000001327 -0.000000788 24 6 -0.000000481 -0.000001155 -0.000000878 25 6 -0.000000478 -0.000000723 -0.000000569 26 6 0.000000021 0.000000556 0.000000216 27 6 -0.000000169 0.000000397 0.000000056 28 6 -0.000000188 0.000000583 0.000000107 29 6 -0.000000033 0.000000948 0.000000352 30 6 0.000000137 0.000001126 0.000000540 31 6 0.000000179 0.000000921 0.000000469 32 1 0.000001009 -0.000001136 0.000000183 33 1 0.000000928 0.000000221 0.000000684 34 1 -0.000000166 -0.000000139 -0.000000158 35 1 -0.000000022 0.000000932 0.000000359 36 1 -0.000000048 0.000000249 0.000000070 37 1 0.000000069 -0.000000510 -0.000000159 38 1 -0.000000053 -0.000001244 -0.000000499 39 1 -0.000000630 -0.000001366 -0.000000935 40 1 -0.000000527 -0.000000617 -0.000000563 41 1 -0.000000285 0.000000100 -0.000000148 42 1 -0.000000055 0.000001100 0.000000394 43 1 0.000000272 0.000001416 0.000000728 44 1 0.000000644 0.000000449 0.000000592 45 1 0.000000514 0.000000041 0.000000338 46 1 -0.000000768 0.000000557 -0.000000267 47 1 -0.000000763 0.000001046 -0.000000069 48 1 -0.000000637 0.000001013 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 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 0.000000182 RMS 0.000000039 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -4.91D-11 DEPred=-7.84D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.65553719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 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2.09439 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 0.00000 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D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12680 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 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000119 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.243971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926469 6.673666 2 9 0 -1.989258 10.819212 2.821686 3 9 0 2.367757 9.376063 -0.054739 4 8 0 1.084475 8.418406 4.470015 5 7 0 1.125831 11.197532 5.089237 6 7 0 2.143283 10.918524 5.935521 7 7 0 2.702098 12.623116 4.566763 8 7 0 -0.492349 7.381516 6.489989 9 7 0 3.769298 4.254629 11.990080 10 6 0 3.060288 11.796654 5.583554 11 6 0 1.480193 12.213095 4.284106 12 6 0 -0.101820 10.427957 5.115921 13 6 0 -0.055073 9.191359 4.179728 14 6 0 -1.351187 8.339269 4.373897 15 6 0 -1.368952 7.117934 3.443997 16 6 0 -1.478351 7.879587 5.803366 17 6 0 -2.193847 7.228703 8.034180 18 6 0 -0.874537 7.012741 7.765501 19 6 0 2.985381 4.722447 11.278601 20 6 0 0.121013 6.429806 8.682271 21 6 0 -0.114473 6.371333 10.060184 22 6 0 0.818206 5.810006 10.914152 23 6 0 2.013878 5.301808 10.397240 24 6 0 2.264404 5.361841 9.023762 25 6 0 1.322473 5.922345 8.177977 26 6 0 0.069853 9.649356 2.730014 27 6 0 1.179026 9.294912 1.966268 28 6 0 1.283492 9.734324 0.658426 29 6 0 0.320699 10.524799 0.057913 30 6 0 -0.791106 10.885648 0.808382 31 6 0 -0.892894 10.445720 2.114704 32 1 0 4.018843 11.848044 6.080769 33 1 0 0.825128 12.618385 3.526585 34 1 0 0.912729 7.973418 5.322996 35 1 0 -2.207688 8.974786 4.140690 36 1 0 -2.744112 7.002925 8.934795 37 1 0 -1.027559 6.782107 10.475301 38 1 0 0.628866 5.770782 11.980400 39 1 0 3.191674 4.967646 8.624601 40 1 0 1.511237 5.963526 7.112530 41 1 0 1.954039 8.677473 2.398998 42 1 0 0.441070 10.847306 -0.969035 43 1 0 -1.579574 11.502598 0.394525 44 1 0 -0.929757 11.081044 4.841411 45 1 0 -0.239984 10.104692 6.146911 46 1 0 -0.486829 6.499185 3.616911 47 1 0 -2.259939 6.514105 3.627467 48 1 0 -1.377244 7.427878 2.397746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917665 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647822 4.234228 4.799721 0.000000 5 N 5.481986 3.871523 5.596483 2.847576 0.000000 6 N 5.977071 5.175299 6.189733 3.085348 1.352498 7 N 7.665618 5.320543 5.658040 4.506179 2.188581 8 N 2.551363 5.245468 7.415652 2.764382 4.375225 9 N 9.342028 12.661523 13.163247 9.005370 10.139697 10 C 7.254536 5.837912 6.174886 4.068952 2.084567 11 C 6.630321 4.014807 5.259478 3.819794 1.343568 12 C 4.117858 2.996500 5.825892 2.421319 1.449167 13 C 4.045184 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994429 5.875228 2.438842 3.849285 15 C 3.697798 3.804144 5.594935 2.960278 5.057063 16 C 1.734572 4.218155 7.165849 2.938746 4.277909 17 C 1.718390 6.332748 9.531527 4.986588 5.953533 18 C 2.540040 6.338228 8.789421 4.083363 5.355030 19 C 8.187416 11.551493 12.267119 7.976867 9.148382 20 C 3.984813 7.620142 9.490186 4.756667 6.053987 21 C 4.699688 8.700246 10.839813 6.072724 7.038527 22 C 6.072294 9.922802 11.637630 6.957122 7.940385 23 C 6.758200 10.190969 11.223576 6.760841 7.982675 24 C 6.291556 9.292055 9.926926 5.609941 7.129666 25 C 4.977351 7.977262 8.988793 4.476153 6.116092 26 C 5.273565 2.370001 3.620760 2.360572 3.012951 27 C 6.427564 3.618461 2.346089 2.654422 3.657285 28 C 7.590273 4.070328 1.346323 4.037259 4.668824 29 C 7.835898 3.614004 2.350049 4.948423 5.139555 30 C 6.923947 2.343795 3.605861 4.797149 4.700812 31 C 5.610585 1.356957 4.059864 3.683406 3.672644 32 H 8.042816 6.912119 6.817715 4.792438 3.126631 33 H 6.810463 3.413894 5.071316 4.312441 2.133337 34 H 4.118826 4.772486 5.744960 0.977286 3.239594 35 H 2.847526 2.278023 6.220719 3.355049 4.117365 36 H 2.453644 7.245960 10.610123 6.049456 6.881824 37 H 4.423397 8.706371 11.363914 6.572794 7.289908 38 H 6.768922 10.780689 12.683311 7.976426 8.785483 39 H 7.115221 9.734305 9.769541 5.797294 7.455065 40 H 4.919300 7.364950 7.984283 3.632003 5.624684 41 H 6.569807 4.507250 2.584573 2.261055 3.778097 42 H 8.867502 4.502982 2.590871 5.991393 6.106898 43 H 7.360167 2.554598 4.506152 5.763594 5.427024 44 H 4.183782 2.295732 6.144335 3.359273 2.073748 45 H 3.538244 3.824607 6.766955 2.722083 2.044120 46 H 4.193698 4.642446 5.468647 2.623012 5.181011 47 H 3.433627 4.388223 6.570009 3.939715 5.961099 48 H 4.592896 3.472093 4.882125 3.366825 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445719 6.432547 0.000000 9 N 9.149269 11.237265 7.628241 0.000000 10 C 1.317532 1.358383 5.739016 9.921110 0.000000 11 C 2.200630 1.319493 5.665774 11.311906 2.087747 12 C 2.439854 3.603090 3.364726 10.017465 3.477203 13 C 3.301314 4.419134 2.967162 9.999936 4.296948 14 C 4.615468 5.900649 2.476437 10.045392 5.733925 15 C 5.743516 6.938378 3.180562 10.374761 6.788689 16 C 4.729570 6.442547 1.300663 8.885582 5.999248 17 C 6.068760 8.068020 2.302818 7.749410 7.380900 18 C 5.264144 7.382449 1.381664 6.857073 6.567311 19 C 8.224902 10.370612 6.488148 1.157403 9.082048 20 C 5.637624 7.871245 2.467400 5.383585 6.858895 21 C 6.541197 8.786099 3.729551 4.825828 7.717087 22 C 7.255312 9.500361 4.874466 3.505105 8.323591 23 C 7.174343 9.384544 5.086548 2.591375 8.151661 24 C 6.358352 8.531268 4.254267 3.505662 7.339979 25 C 5.537522 7.735927 2.876119 4.827045 6.652709 26 C 4.023080 4.375570 4.426803 11.337451 4.657927 27 C 4.395552 4.489907 5.188317 11.514807 4.783578 28 C 5.476248 5.062870 6.534251 12.830147 5.627352 29 C 6.166288 5.513957 7.205059 13.913464 6.297275 30 C 5.907560 5.417259 6.681980 13.776722 6.202050 31 C 4.903116 4.865964 5.356575 12.553433 5.430063 32 H 2.098292 2.150992 6.361461 9.625081 1.081060 33 H 3.229555 2.145928 6.159733 12.257704 3.146792 34 H 3.250093 5.039189 1.920017 8.151036 4.392839 35 H 5.092198 6.131709 3.316640 10.936964 6.147875 36 H 6.943643 8.962558 3.345271 7.701455 8.240249 37 H 6.911859 9.107061 4.065520 5.629613 8.110818 38 H 8.082900 10.306056 5.830626 3.487281 9.118256 39 H 6.613867 8.678246 4.894422 3.488337 7.476669 40 H 5.131943 7.228362 2.532313 5.640006 6.225971 41 H 4.191076 4.563650 4.939689 10.716602 4.592872 42 H 7.111644 6.237852 8.277681 14.915735 7.120251 43 H 6.701002 6.082420 7.437745 14.683337 6.967123 44 H 3.266047 3.955223 4.073775 10.944612 4.121084 45 H 2.527245 4.182724 2.756279 9.189135 3.751254 46 H 5.641276 6.969505 3.005514 9.657257 6.671799 47 H 6.641866 7.926166 3.474307 10.554157 7.748317 48 H 6.090532 6.952422 4.187081 11.338840 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390992 1.551715 0.000000 14 C 4.799094 2.544432 1.563224 0.000000 15 C 5.897804 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976845 2.526394 1.506937 2.481674 17 C 7.239184 4.809162 4.825264 3.916772 4.665029 18 C 6.686446 4.391022 4.275005 3.672854 4.350966 19 C 10.358492 8.947753 8.922418 8.919763 9.277909 20 C 7.391729 5.362249 5.284891 4.937156 5.489356 21 C 8.368525 6.395474 6.521950 6.142971 6.775327 22 C 9.240957 7.469364 7.586081 7.340189 7.892879 23 C 9.242355 7.658062 7.620146 7.538601 7.942886 24 C 8.367736 6.821713 6.596200 6.599911 6.886140 25 C 7.400043 5.630749 5.345098 5.240325 5.575282 26 C 3.313159 2.515600 1.525463 2.537328 2.998005 27 C 3.738833 3.583947 2.536361 3.621037 3.662665 28 C 4.396425 4.719055 3.806065 4.763658 4.651921 29 C 4.696327 5.076549 4.348405 5.118541 5.091878 30 C 4.359080 4.386284 3.844260 4.417084 4.634225 31 C 3.668987 3.103774 2.557282 3.122678 3.614943 32 H 3.131453 4.464016 5.221946 6.637931 7.639034 33 H 1.080374 2.860629 3.598035 4.874948 5.922481 34 H 4.401838 2.664011 1.930565 2.481925 3.077103 35 H 4.909958 2.738150 2.163835 1.091724 2.153313 36 H 8.162079 5.770298 5.884797 4.952559 5.661550 37 H 8.609027 6.547684 6.810614 6.305285 7.047593 38 H 10.072790 8.327319 8.545092 8.269016 8.869964 39 H 8.617749 7.278251 6.938156 7.076292 7.229225 40 H 6.859888 5.149713 4.633957 4.619279 4.804818 41 H 4.034698 3.830460 2.733424 3.865117 3.816603 42 H 5.526359 6.123501 5.431213 6.168416 6.054688 43 H 4.999582 5.062626 4.689743 5.088635 5.344990 44 H 2.720292 1.089660 2.184905 2.813095 4.225151 45 H 3.297638 1.089280 2.176736 2.737712 4.183424 46 H 6.079728 4.222619 2.784057 2.169344 1.091279 47 H 6.848230 4.710755 3.511996 2.171224 1.091846 48 H 5.884013 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027139 2.500934 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161032 3.753898 2.487157 3.717377 1.398332 26 C 3.869691 6.254444 5.761922 10.288493 6.767383 27 C 4.877307 7.243277 6.561748 10.530428 7.377867 28 C 6.126845 8.530637 7.910412 11.866063 8.755185 29 C 6.576014 8.989328 8.553950 12.910138 9.549261 30 C 5.870142 8.219068 7.962906 12.722908 9.093107 31 C 4.531448 6.861623 6.611898 11.479280 7.764567 32 H 6.785627 7.984462 7.082630 8.880295 7.163671 33 H 5.739857 7.647306 7.230527 11.274142 8.085504 34 H 2.440660 4.189980 3.175382 7.094641 3.780777 35 H 2.120350 4.267114 4.331994 9.797966 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820234 2.742033 2.723898 4.581613 2.158308 38 H 6.858802 5.066151 4.644142 2.672956 3.401453 39 H 6.184489 5.870674 4.631904 2.673275 3.401499 40 H 3.784552 4.022158 2.686846 4.590156 2.148075 41 H 4.899760 7.145570 6.290591 9.775134 6.920369 42 H 7.639172 10.054598 9.629477 13.928101 10.619060 43 H 6.510915 8.775411 8.659514 13.611479 9.864681 44 H 3.387572 5.160642 5.010434 9.858879 6.122935 45 H 2.569565 3.956093 3.547204 8.105910 4.479191 46 H 2.769334 4.791490 4.198197 8.597357 5.102171 47 H 2.685137 4.464766 4.392187 9.447924 5.588119 48 H 3.436934 5.698764 5.407204 10.257751 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031862 9.070874 9.025894 7.925283 6.718628 27 C 8.702410 9.609339 9.366064 8.152013 7.069662 28 C 10.082513 10.990754 10.724978 9.489976 8.430679 29 C 10.839099 11.846295 11.706758 10.527135 9.387309 30 C 10.316623 11.422723 11.445235 10.360553 9.133045 31 C 8.963103 10.091976 10.173964 9.140538 7.882388 32 H 7.931860 8.370398 8.093517 7.335536 6.839780 33 H 9.088257 10.046403 10.106994 9.216719 8.168216 34 H 5.105170 5.995857 5.839347 4.726841 3.539167 35 H 6.797053 8.065461 8.393855 7.543035 6.170828 36 H 2.929233 4.246295 5.260324 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263824 9.056507 8.681622 7.414664 6.433211 42 H 11.915814 12.912271 12.744351 11.544300 10.425926 43 H 11.040895 12.199078 12.305161 11.267156 10.007158 44 H 7.076840 8.229059 8.540012 7.772002 6.543500 45 H 5.409937 6.503128 6.798006 6.086285 4.904948 46 H 6.455289 7.444985 7.325306 6.172267 4.940612 47 H 6.782570 7.941442 8.097222 7.135643 5.821597 48 H 7.837336 8.942409 8.944931 7.837998 6.554859 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626394 5.613570 6.430533 7.190413 7.201380 33 H 3.165454 3.688538 4.093195 4.082798 3.605998 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762652 4.037379 4.989128 5.046221 4.094188 36 H 7.308987 8.318929 9.601063 10.029740 9.215658 37 H 8.331561 9.142585 10.508453 11.151122 10.504489 38 H 10.046167 10.630382 12.013546 12.839055 12.369000 39 H 8.149253 8.192032 9.477463 10.607195 10.581992 40 H 5.905029 6.139422 7.478384 8.484704 8.322880 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739881 3.987943 4.920314 4.975430 4.040139 45 H 3.460999 4.488554 5.708031 6.129173 5.423424 46 H 3.319647 3.649080 4.727874 5.433611 5.217420 47 H 4.007886 4.724294 5.633908 5.957103 5.405099 48 H 2.671976 3.194763 3.927396 4.236596 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466942 0.000000 33 H 3.108936 4.161381 0.000000 34 H 4.434601 5.023434 4.981013 0.000000 35 H 2.827888 7.126655 4.780263 3.483904 0.000000 36 H 7.860883 8.795350 8.574473 5.230624 5.211471 37 H 9.129062 8.392962 9.261709 5.632955 6.806456 38 H 11.022828 9.123086 10.880954 7.018063 8.931558 39 H 9.437783 7.382084 9.493372 5.012868 8.081815 40 H 7.130790 6.479210 7.590579 2.756865 5.632932 41 H 3.363414 5.279334 4.251669 3.182733 4.521268 42 H 3.383811 7.968793 4.847146 6.933351 6.052399 43 H 2.132495 7.987175 4.103337 6.554122 4.562687 44 H 2.799986 5.158773 2.678023 3.644726 2.561336 45 H 4.098937 4.602310 3.784076 2.559280 3.028774 46 H 4.242246 7.414982 6.258913 2.653837 3.060114 47 H 4.428867 8.596086 6.840326 3.882040 2.514176 48 H 3.069540 7.887983 5.750312 3.754821 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316996 0.000000 38 H 4.708595 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292295 4.950949 2.470224 0.000000 41 H 8.221519 8.815272 10.099911 7.352053 5.457010 42 H 11.091009 12.233378 13.910220 11.583353 9.503065 43 H 9.723138 11.144945 13.113482 11.541427 9.239373 44 H 6.056297 7.087394 9.032904 8.286879 6.107817 45 H 4.864556 5.513148 7.318966 6.656159 4.598744 46 H 5.799049 6.885488 8.468961 6.399528 4.061841 47 H 5.351738 6.963003 8.869566 7.555327 5.164355 48 H 6.691930 8.110869 9.929638 8.105645 5.719864 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478708 5.974536 4.513841 0.000000 45 H 4.571384 7.186933 6.069480 1.770137 0.000000 46 H 3.490858 6.387335 6.050785 4.763299 4.411520 47 H 4.893558 6.870219 5.983300 4.909173 4.829092 48 H 3.557940 5.131663 4.545016 4.417847 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299130 0.0724513 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4513138078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000029 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1333 708. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000161 0.000000625 0.000000198 2 9 0.000000391 0.000001144 0.000000663 3 9 -0.000000337 0.000000378 -0.000000102 4 8 -0.000000088 -0.000000078 -0.000000070 5 7 0.000000764 -0.000000084 0.000000466 6 7 0.000000418 -0.000000288 0.000000402 7 7 0.000001223 -0.000000446 0.000000424 8 7 -0.000000285 0.000000259 -0.000000128 9 7 -0.000000352 -0.000002069 -0.000001032 10 6 0.000001005 -0.000000931 0.000000201 11 6 0.000000758 -0.000000442 0.000000455 12 6 0.000000590 0.000000221 0.000000372 13 6 -0.000000162 0.000000376 0.000000098 14 6 -0.000000098 0.000000825 0.000000144 15 6 -0.000000650 0.000000799 -0.000000049 16 6 0.000000097 0.000000306 0.000000151 17 6 -0.000000108 0.000000118 0.000000035 18 6 -0.000000129 -0.000000037 -0.000000176 19 6 -0.000000758 -0.000001654 -0.000001248 20 6 -0.000000261 -0.000000541 -0.000000379 21 6 -0.000000086 -0.000000760 -0.000000245 22 6 0.000000008 -0.000001157 -0.000000599 23 6 -0.000000245 -0.000001350 -0.000000686 24 6 -0.000000517 -0.000001160 -0.000000553 25 6 -0.000000402 -0.000000775 -0.000000554 26 6 0.000000054 0.000000502 0.000000220 27 6 -0.000000220 0.000000339 0.000000104 28 6 -0.000000253 0.000000606 0.000000122 29 6 0.000000032 0.000000964 0.000000334 30 6 0.000000138 0.000001152 0.000000595 31 6 0.000000157 0.000000916 0.000000475 32 1 0.000001002 -0.000001109 0.000000209 33 1 0.000000970 0.000000223 0.000000614 34 1 -0.000000146 -0.000000137 -0.000000169 35 1 -0.000000020 0.000000946 0.000000370 36 1 -0.000000059 0.000000224 0.000000069 37 1 0.000000041 -0.000000502 -0.000000158 38 1 -0.000000065 -0.000001210 -0.000000545 39 1 -0.000000654 -0.000001304 -0.000000944 40 1 -0.000000526 -0.000000611 -0.000000596 41 1 -0.000000303 0.000000066 -0.000000170 42 1 -0.000000055 0.000001114 0.000000401 43 1 0.000000287 0.000001450 0.000000737 44 1 0.000000648 0.000000486 0.000000586 45 1 0.000000513 -0.000000009 0.000000301 46 1 -0.000000761 0.000000557 -0.000000266 47 1 -0.000000759 0.000001040 -0.000000069 48 1 -0.000000638 0.000001018 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 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 0.000000459 RMS 0.000000113 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 4.46D-11 DEPred=-1.24D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.76430977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22304 0.77696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 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3.14145 D97 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13391 -0.00000 -0.00000 0.00000 -0.00000 -3.13391 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 -3.12674 0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 -0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 -0.00000 0.00000 -0.00000 -0.01161 D106 3.12680 -0.00000 -0.00000 0.00000 -0.00000 3.12679 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 3.14089 0.00000 -0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 -0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 -0.00000 0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000021 0.000004 NO Predicted change in Energy=-5.788088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926439 6.673654 2 9 0 -1.989259 10.819221 2.821690 3 9 0 2.367747 9.376061 -0.054744 4 8 0 1.084468 8.418402 4.470010 5 7 0 1.125837 11.197518 5.089246 6 7 0 2.143274 10.918508 5.935548 7 7 0 2.702130 12.623075 4.566776 8 7 0 -0.492352 7.381520 6.489987 9 7 0 3.769316 4.254676 11.990086 10 6 0 3.060296 11.796621 5.583582 11 6 0 1.480224 12.213066 4.284107 12 6 0 -0.101821 10.427955 5.115921 13 6 0 -0.055078 9.191358 4.179726 14 6 0 -1.351195 8.339272 4.373895 15 6 0 -1.368967 7.117941 3.443989 16 6 0 -1.478357 7.879582 5.803362 17 6 0 -2.193855 7.228675 8.034169 18 6 0 -0.874541 7.012732 7.765495 19 6 0 2.985395 4.722483 11.278605 20 6 0 0.121013 6.429808 8.682267 21 6 0 -0.114476 6.371332 10.060179 22 6 0 0.818208 5.810015 10.914149 23 6 0 2.013887 5.301832 10.397241 24 6 0 2.264416 5.361869 9.023764 25 6 0 1.322480 5.922362 8.177976 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179018 9.294910 1.966264 28 6 0 1.283484 9.734326 0.658424 29 6 0 0.320694 10.524807 0.057914 30 6 0 -0.791108 10.885658 0.808385 31 6 0 -0.892897 10.445727 2.114706 32 1 0 4.018844 11.848005 6.080810 33 1 0 0.825174 12.618355 3.526572 34 1 0 0.912723 7.973417 5.322994 35 1 0 -2.207694 8.974792 4.140693 36 1 0 -2.744121 7.002885 8.934780 37 1 0 -1.027568 6.782095 10.475294 38 1 0 0.628865 5.770790 11.980397 39 1 0 3.191692 4.967685 8.624605 40 1 0 1.511247 5.963545 7.112529 41 1 0 1.954029 8.677466 2.398992 42 1 0 0.441066 10.847316 -0.969033 43 1 0 -1.579574 11.502613 0.394531 44 1 0 -0.929751 11.081050 4.841407 45 1 0 -0.239994 10.104689 6.146910 46 1 0 -0.486845 6.499190 3.616896 47 1 0 -2.259954 6.514113 3.627460 48 1 0 -1.377263 7.427890 2.397739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917679 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647825 4.234228 4.799721 0.000000 5 N 5.482003 3.871530 5.596488 2.847570 0.000000 6 N 5.977075 5.175306 6.189760 3.085353 1.352498 7 N 7.665637 5.320558 5.658034 4.506159 2.188581 8 N 2.551363 5.245466 7.415650 2.764379 4.375209 9 N 9.342028 12.661513 13.163241 9.005363 10.139656 10 C 7.254544 5.837924 6.174905 4.068944 2.084567 11 C 6.630345 4.014820 5.259461 3.819772 1.343568 12 C 4.117877 2.996499 5.825893 2.421319 1.449167 13 C 4.045191 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994430 5.875228 2.438843 3.849284 15 C 3.697785 3.804142 5.594933 2.960281 5.057062 16 C 1.734572 4.218159 7.165847 2.938745 4.277907 17 C 1.718390 6.332757 9.531526 4.986589 5.953540 18 C 2.540040 6.338230 8.789419 4.083362 5.355021 19 C 8.187416 11.551484 12.267113 7.976860 9.148344 20 C 3.984813 7.620141 9.490183 4.756664 6.053968 21 C 4.699688 8.700245 10.839811 6.072722 7.038510 22 C 6.072294 9.922797 11.637628 6.957119 7.940360 23 C 6.758201 10.190963 11.223571 6.760835 7.982641 24 C 6.291556 9.292049 9.926919 5.609933 7.129628 25 C 4.977351 7.977258 8.988788 4.476145 6.116061 26 C 5.273571 2.370001 3.620760 2.360572 3.012955 27 C 6.427566 3.618460 2.346089 2.654421 3.657289 28 C 7.590276 4.070328 1.346324 4.037258 4.668830 29 C 7.835903 3.614004 2.350049 4.948423 5.139562 30 C 6.923956 2.343795 3.605861 4.797149 4.700820 31 C 5.610594 1.356957 4.059864 3.683406 3.672651 32 H 8.042819 6.912131 6.817745 4.792433 3.126631 33 H 6.810496 3.413909 5.071274 4.312414 2.133337 34 H 4.118829 4.772486 5.744960 0.977286 3.239581 35 H 2.847528 2.278026 6.220721 3.355049 4.117365 36 H 2.453644 7.245971 10.610122 6.049458 6.881835 37 H 4.423397 8.706371 11.363913 6.572795 7.289899 38 H 6.768922 10.780684 12.683309 7.976424 8.785461 39 H 7.115221 9.734297 9.769532 5.797283 7.455021 40 H 4.919300 7.364946 7.984276 3.631992 5.624650 41 H 6.569807 4.507250 2.584573 2.261055 3.778099 42 H 8.867507 4.502982 2.590871 5.991392 6.106906 43 H 7.360177 2.554598 4.506152 5.763594 5.427033 44 H 4.183815 2.295728 6.144329 3.359272 2.073749 45 H 3.538260 3.824601 6.766958 2.722087 2.044119 46 H 4.193686 4.642443 5.468640 2.623014 5.181009 47 H 3.433606 4.388223 6.570007 3.939717 5.961098 48 H 4.592884 3.472089 4.882124 3.366830 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445696 6.432523 0.000000 9 N 9.149213 11.237194 7.628241 0.000000 10 C 1.317532 1.358382 5.738989 9.921036 0.000000 11 C 2.200630 1.319493 5.665756 11.311853 2.087747 12 C 2.439853 3.603090 3.364719 10.017446 3.477203 13 C 3.301320 4.419128 2.967158 9.999927 4.296948 14 C 4.615466 5.900645 2.476438 10.045393 5.733921 15 C 5.743519 6.938370 3.180571 10.374777 6.788688 16 C 4.729562 6.442542 1.300663 8.885582 5.999239 17 C 6.068753 8.068025 2.302818 7.749410 7.380895 18 C 5.264124 7.382433 1.381664 6.857073 6.567288 19 C 8.224849 10.370547 6.488148 1.157403 9.081978 20 C 5.637591 7.871212 2.467400 5.383585 6.858856 21 C 6.541164 8.786071 3.729550 4.825828 7.717050 22 C 7.255272 9.500321 4.874465 3.505105 8.323543 23 C 7.174294 9.384487 5.086548 2.591375 8.151599 24 C 6.358301 8.531205 4.254267 3.505662 7.339913 25 C 5.537478 7.735875 2.876120 4.827045 6.652654 26 C 4.023095 4.375569 4.426800 11.337443 4.657937 27 C 4.395574 4.489901 5.188314 11.514799 4.783592 28 C 5.476273 5.062869 6.534249 12.830139 5.627371 29 C 6.166310 5.513964 7.205058 13.913456 6.297296 30 C 5.907577 5.417271 6.681978 13.776713 6.202069 31 C 4.903130 4.865974 5.356574 12.553425 5.430078 32 H 2.098292 2.150992 6.361431 9.624991 1.081060 33 H 3.229555 2.145928 6.159719 12.257657 3.146792 34 H 3.250083 5.039163 1.920013 8.151029 4.392820 35 H 5.092196 6.131712 3.316639 10.936961 6.147875 36 H 6.943639 8.962569 3.345271 7.701455 8.240248 37 H 6.911834 9.107046 4.065519 5.629613 8.110793 38 H 8.082861 10.306019 5.830625 3.487281 9.118210 39 H 6.613812 8.678171 4.894423 3.488337 7.476594 40 H 5.131900 7.228305 2.532315 5.640006 6.225914 41 H 4.191099 4.563635 4.939686 10.716596 4.592882 42 H 7.111667 6.237861 8.277680 14.915727 7.120274 43 H 6.701018 6.082437 7.437744 14.683328 6.967143 44 H 3.266045 3.955228 4.073776 10.944598 4.121085 45 H 2.527240 4.182725 2.756272 9.189120 3.751251 46 H 5.641280 6.969491 3.005526 9.657279 6.671794 47 H 6.641866 7.926160 3.474316 10.554178 7.748314 48 H 6.090541 6.952418 4.187088 11.338857 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897796 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976849 2.526395 1.506938 2.481673 17 C 7.239196 4.809175 4.825269 3.916772 4.665024 18 C 6.686438 4.391023 4.275005 3.672854 4.350970 19 C 10.358444 8.947736 8.922410 8.919764 9.277924 20 C 7.391707 5.362243 5.284888 4.937157 5.489364 21 C 8.368508 6.395470 6.521948 6.142971 6.775334 22 C 9.240930 7.469356 7.586077 7.340189 7.892889 23 C 9.242313 7.658048 7.620139 7.538602 7.942900 24 C 8.367688 6.821697 6.596192 6.599913 6.886156 25 C 7.400004 5.630736 5.345092 5.240327 5.575297 26 C 3.313152 2.515600 1.525463 2.537328 2.998003 27 C 3.738818 3.583948 2.536361 3.621037 3.662662 28 C 4.396412 4.719054 3.806065 4.763657 4.651918 29 C 4.696322 5.076548 4.348405 5.118541 5.091876 30 C 4.359083 4.386282 3.844259 4.417085 4.634223 31 C 3.668990 3.103773 2.557281 3.122679 3.614941 32 H 3.131453 4.464016 5.221948 6.637928 7.639034 33 H 1.080374 2.860630 3.598022 4.874945 5.922469 34 H 4.401814 2.664008 1.930565 2.481928 3.077111 35 H 4.909962 2.738148 2.163834 1.091724 2.153313 36 H 8.162097 5.770314 5.884802 4.952559 5.661543 37 H 8.609022 6.547685 6.810614 6.305284 7.047595 38 H 10.072766 8.327312 8.545089 8.269016 8.869973 39 H 8.617690 7.278231 6.938146 7.076295 7.229245 40 H 6.859843 5.149698 4.633949 4.619282 4.804836 41 H 4.034677 3.830461 2.733424 3.865116 3.816601 42 H 5.526355 6.123500 5.431213 6.168416 6.054686 43 H 4.999591 5.062624 4.689743 5.088637 5.344989 44 H 2.720299 1.089660 2.184906 2.813100 4.225154 45 H 3.297641 1.089280 2.176736 2.737708 4.183423 46 H 6.079713 4.222620 2.784056 2.169344 1.091279 47 H 6.848225 4.710755 3.511996 2.171224 1.091846 48 H 5.884006 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761922 10.288485 6.767381 27 C 4.877306 7.243277 6.561747 10.530421 7.377864 28 C 6.126845 8.530638 7.910411 11.866057 8.755183 29 C 6.576015 8.989331 8.553950 12.910131 9.549259 30 C 5.870145 8.219074 7.962908 12.722900 9.093106 31 C 4.531451 6.861629 6.611899 11.479273 7.764565 32 H 6.785615 7.984450 7.082601 8.880211 7.163625 33 H 5.739860 7.647327 7.230526 11.274101 8.085489 34 H 2.440660 4.189981 3.175380 7.094634 3.780773 35 H 2.120350 4.267114 4.331993 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184489 5.870673 4.631904 2.673275 3.401499 40 H 3.784554 4.022158 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290588 9.775128 6.920365 42 H 7.639173 10.054601 9.629477 13.928094 10.619058 43 H 6.510918 8.775417 8.659516 13.611472 9.864680 44 H 3.387584 5.160666 5.010444 9.858867 6.122937 45 H 2.569566 3.956106 3.547205 8.105897 4.479186 46 H 2.769334 4.791485 4.198203 8.597378 5.102184 47 H 2.685135 4.464757 4.392190 9.447944 5.588129 48 H 3.436934 5.698759 5.407208 10.257767 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031860 9.070870 9.025888 7.925276 6.718623 27 C 8.702408 9.609335 9.366058 8.152006 7.069656 28 C 10.082511 10.990750 10.724973 9.489969 8.430674 29 C 10.839098 11.846292 11.706752 10.527129 9.387305 30 C 10.316621 11.422719 11.445229 10.360547 9.133041 31 C 8.963101 10.091972 10.173958 9.140532 7.882384 32 H 7.931813 8.370338 8.093442 7.335459 6.839717 33 H 9.088248 10.046384 10.106959 9.216676 8.168182 34 H 5.105168 5.995854 5.839341 4.726834 3.539160 35 H 6.797050 8.065458 8.393853 7.543034 6.170828 36 H 2.929235 4.246296 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056504 8.681617 7.414657 6.433204 42 H 11.915812 12.912268 12.744345 11.544294 10.425922 43 H 11.040893 12.199074 12.305155 11.267150 10.007155 44 H 7.076843 8.229056 8.540003 7.771991 6.543493 45 H 5.409934 6.503121 6.797994 6.086272 4.904938 46 H 6.455300 7.445000 7.325325 6.172289 4.940631 47 H 6.782576 7.941453 8.097239 7.135663 5.821615 48 H 7.837343 8.942419 8.944945 7.838015 6.554874 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626408 5.613590 6.430560 7.190441 7.201403 33 H 3.165434 3.688503 4.093159 4.082773 3.605988 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094191 36 H 7.308992 8.318930 9.601064 10.029744 9.215664 37 H 8.331560 9.142585 10.508452 11.151122 10.504488 38 H 10.046164 10.630379 12.013543 12.839052 12.368996 39 H 8.149244 8.192023 9.477455 10.607187 10.581984 40 H 5.905023 6.139415 7.478378 8.484699 8.322876 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920308 4.975423 4.040132 45 H 3.460999 4.488556 5.708032 6.129172 5.423420 46 H 3.319642 3.649074 4.727867 5.433606 5.217415 47 H 4.007885 4.724292 5.633906 5.957103 5.405100 48 H 2.671975 3.194762 3.927396 4.236595 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466959 0.000000 33 H 3.108930 4.161381 0.000000 34 H 4.434602 5.023416 4.980988 0.000000 35 H 2.827891 7.126653 4.780270 3.483905 0.000000 36 H 7.860890 8.795341 8.574501 5.230625 5.211471 37 H 9.129062 8.392926 9.261713 5.632955 6.806452 38 H 11.022824 9.123028 10.880939 7.018060 8.931554 39 H 9.437775 7.381997 9.493318 5.012859 8.081815 40 H 7.130785 6.479148 7.590538 2.756855 5.632934 41 H 3.363414 5.279352 4.251629 3.182733 4.521268 42 H 3.383811 7.968824 4.847121 6.933351 6.052403 43 H 2.132495 7.987199 4.103337 6.554122 4.562691 44 H 2.799981 5.158773 2.678033 3.644725 2.561340 45 H 4.098934 4.602306 3.784081 2.559280 3.028765 46 H 4.242242 7.414980 6.258893 2.653847 3.060114 47 H 4.428867 8.596083 6.840319 3.882047 2.514176 48 H 3.069538 7.887991 5.750298 3.754831 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950949 2.470223 0.000000 41 H 8.221517 8.815271 10.099909 7.352043 5.457001 42 H 11.091013 12.233378 13.910217 11.583345 9.503060 43 H 9.723146 11.144945 13.113478 11.541420 9.239370 44 H 6.056324 7.087402 9.032903 8.286864 6.107808 45 H 4.864571 5.513149 7.318960 6.656144 4.598732 46 H 5.799042 6.885495 8.468974 6.399553 4.061863 47 H 5.351725 6.963004 8.869576 7.555352 5.164377 48 H 6.691923 8.110872 9.929646 8.105665 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974528 4.513834 0.000000 45 H 4.571388 7.186931 6.069475 1.770137 0.000000 46 H 3.490852 6.387329 6.050781 4.763301 4.411522 47 H 4.893555 6.870219 5.983300 4.909178 4.829089 48 H 3.557941 5.131661 4.545013 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519125319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000021 -0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2414 2236. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000003 0.000000714 0.000000248 2 9 0.000000339 0.000001112 0.000000665 3 9 -0.000000387 0.000000413 -0.000000053 4 8 -0.000000151 -0.000000030 -0.000000088 5 7 0.000000716 -0.000000008 0.000000266 6 7 0.000000833 -0.000000704 0.000000315 7 7 0.000000821 -0.000000489 0.000000418 8 7 -0.000000185 0.000000007 -0.000000117 9 7 -0.000000460 -0.000002117 -0.000001111 10 6 0.000000920 -0.000000811 0.000000313 11 6 0.000001018 -0.000000024 0.000000473 12 6 0.000000402 0.000000113 0.000000391 13 6 0.000000076 0.000000315 0.000000171 14 6 -0.000000174 0.000000650 0.000000156 15 6 -0.000000584 0.000000821 -0.000000065 16 6 -0.000000206 0.000000487 0.000000042 17 6 -0.000000077 0.000000256 0.000000048 18 6 -0.000000185 -0.000000078 -0.000000094 19 6 -0.000000473 -0.000001730 -0.000001004 20 6 -0.000000224 -0.000000512 -0.000000343 21 6 -0.000000087 -0.000000698 -0.000000321 22 6 -0.000000136 -0.000001100 -0.000000544 23 6 -0.000000348 -0.000001341 -0.000000741 24 6 -0.000000491 -0.000001177 -0.000000732 25 6 -0.000000428 -0.000000754 -0.000000558 26 6 0.000000017 0.000000544 0.000000254 27 6 -0.000000152 0.000000375 0.000000033 28 6 -0.000000163 0.000000582 0.000000084 29 6 -0.000000032 0.000000952 0.000000368 30 6 0.000000154 0.000001134 0.000000528 31 6 0.000000161 0.000000954 0.000000459 32 1 0.000000996 -0.000001136 0.000000189 33 1 0.000000961 0.000000171 0.000000731 34 1 -0.000000164 -0.000000127 -0.000000190 35 1 -0.000000028 0.000000936 0.000000355 36 1 -0.000000037 0.000000252 0.000000062 37 1 0.000000065 -0.000000497 -0.000000161 38 1 -0.000000051 -0.000001226 -0.000000525 39 1 -0.000000650 -0.000001352 -0.000000936 40 1 -0.000000534 -0.000000618 -0.000000585 41 1 -0.000000288 0.000000086 -0.000000146 42 1 -0.000000056 0.000001101 0.000000402 43 1 0.000000280 0.000001421 0.000000733 44 1 0.000000646 0.000000472 0.000000587 45 1 0.000000521 0.000000034 0.000000363 46 1 -0.000000772 0.000000557 -0.000000270 47 1 -0.000000762 0.000001046 -0.000000070 48 1 -0.000000638 0.000001021 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 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 0.000000180 RMS 0.000000026 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -7.59D-11 DEPred=-5.79D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.15794620D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88742 0.11258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 0.00000 1.86276 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 0.00000 1.85717 A18 1.92680 0.00000 -0.00000 0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 -0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 -0.00000 0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 -0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 0.00000 -0.00000 -0.00000 -0.00000 2.15749 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 0.00000 -0.00000 0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 0.00000 -0.00000 0.00000 -0.00000 2.09439 A59 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A60 2.08962 0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.259279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978068 7.926439 6.673654 2 9 0 -1.989257 10.819223 2.821692 3 9 0 2.367747 9.376061 -0.054744 4 8 0 1.084468 8.418399 4.470010 5 7 0 1.125837 11.197517 5.089246 6 7 0 2.143276 10.918506 5.935545 7 7 0 2.702126 12.623078 4.566777 8 7 0 -0.492353 7.381517 6.489985 9 7 0 3.769317 4.254680 11.990086 10 6 0 3.060295 11.796622 5.583580 11 6 0 1.480221 12.213068 4.284110 12 6 0 -0.101821 10.427952 5.115922 13 6 0 -0.055078 9.191356 4.179726 14 6 0 -1.351195 8.339270 4.373894 15 6 0 -1.368967 7.117939 3.443988 16 6 0 -1.478357 7.879580 5.803361 17 6 0 -2.193855 7.228676 8.034168 18 6 0 -0.874541 7.012731 7.765494 19 6 0 2.985395 4.722486 11.278605 20 6 0 0.121012 6.429808 8.682266 21 6 0 -0.114475 6.371335 10.060179 22 6 0 0.818209 5.810019 10.914150 23 6 0 2.013887 5.301833 10.397241 24 6 0 2.264414 5.361866 9.023764 25 6 0 1.322478 5.922358 8.177976 26 6 0 0.069848 9.649357 2.730013 27 6 0 1.179018 9.294909 1.966264 28 6 0 1.283485 9.734326 0.658424 29 6 0 0.320696 10.524809 0.057915 30 6 0 -0.791106 10.885661 0.808387 31 6 0 -0.892896 10.445729 2.114708 32 1 0 4.018845 11.848007 6.080806 33 1 0 0.825169 12.618357 3.526577 34 1 0 0.912723 7.973413 5.322992 35 1 0 -2.207694 8.974791 4.140692 36 1 0 -2.744121 7.002888 8.934780 37 1 0 -1.027566 6.782100 10.475294 38 1 0 0.628868 5.770797 11.980398 39 1 0 3.191689 4.967680 8.624604 40 1 0 1.511244 5.963539 7.112528 41 1 0 1.954028 8.677464 2.398991 42 1 0 0.441067 10.847320 -0.969031 43 1 0 -1.579571 11.502617 0.394534 44 1 0 -0.929751 11.081047 4.841410 45 1 0 -0.239991 10.104685 6.146911 46 1 0 -0.486845 6.499188 3.616895 47 1 0 -2.259954 6.514112 3.627457 48 1 0 -1.377261 7.427889 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647825 4.234228 4.799720 0.000000 5 N 5.482001 3.871527 5.596488 2.847571 0.000000 6 N 5.977076 5.175304 6.189757 3.085353 1.352498 7 N 7.665635 5.320554 5.658037 4.506163 2.188581 8 N 2.551363 5.245466 7.415650 2.764379 4.375210 9 N 9.342028 12.661511 13.163240 9.005361 10.139653 10 C 7.254544 5.837920 6.174904 4.068946 2.084567 11 C 6.630343 4.014816 5.259464 3.819776 1.343568 12 C 4.117875 2.996498 5.825893 2.421319 1.449167 13 C 4.045190 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875227 2.438843 3.849284 15 C 3.697786 3.804144 5.594932 2.960280 5.057062 16 C 1.734572 4.218159 7.165847 2.938746 4.277908 17 C 1.718390 6.332756 9.531525 4.986589 5.953538 18 C 2.540040 6.338229 8.789419 4.083362 5.355021 19 C 8.187417 11.551482 12.267113 7.976858 9.148341 20 C 3.984813 7.620140 9.490183 4.756664 6.053967 21 C 4.699688 8.700242 10.839810 6.072721 7.038507 22 C 6.072295 9.922795 11.637626 6.957117 7.940357 23 C 6.758201 10.190961 11.223571 6.760834 7.982639 24 C 6.291556 9.292048 9.926920 5.609933 7.129629 25 C 4.977351 7.977258 8.988789 4.476146 6.116062 26 C 5.273570 2.370001 3.620760 2.360572 3.012954 27 C 6.427565 3.618461 2.346089 2.654421 3.657289 28 C 7.590275 4.070328 1.346323 4.037258 4.668829 29 C 7.835902 3.614004 2.350049 4.948423 5.139560 30 C 6.923955 2.343795 3.605861 4.797149 4.700817 31 C 5.610593 1.356957 4.059864 3.683406 3.672649 32 H 8.042820 6.912127 6.817743 4.792435 3.126631 33 H 6.810492 3.413904 5.071281 4.312418 2.133336 34 H 4.118829 4.772486 5.744960 0.977286 3.239583 35 H 2.847528 2.278026 6.220720 3.355049 4.117365 36 H 2.453644 7.245969 10.610122 6.049458 6.881832 37 H 4.423397 8.706367 11.363912 6.572793 7.289894 38 H 6.768923 10.780680 12.683307 7.976422 8.785456 39 H 7.115221 9.734297 9.769534 5.797284 7.455023 40 H 4.919300 7.364947 7.984278 3.631994 5.624654 41 H 6.569806 4.507250 2.584573 2.261054 3.778100 42 H 8.867506 4.502982 2.590871 5.991392 6.106904 43 H 7.360176 2.554598 4.506152 5.763593 5.427030 44 H 4.183810 2.295728 6.144331 3.359272 2.073749 45 H 3.538259 3.824601 6.766958 2.722086 2.044119 46 H 4.193687 4.642445 5.468641 2.623014 5.181009 47 H 3.433609 4.388224 6.570006 3.939717 5.961098 48 H 4.592885 3.472092 4.882123 3.366828 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445698 6.432526 0.000000 9 N 9.149211 11.237193 7.628241 0.000000 10 C 1.317532 1.358383 5.738992 9.921035 0.000000 11 C 2.200630 1.319493 5.665758 11.311851 2.087747 12 C 2.439853 3.603090 3.364719 10.017441 3.477203 13 C 3.301319 4.419129 2.967158 9.999925 4.296949 14 C 4.615467 5.900646 2.476438 10.045392 5.733923 15 C 5.743519 6.938372 3.180570 10.374778 6.788689 16 C 4.729564 6.442543 1.300663 8.885582 5.999241 17 C 6.068754 8.068024 2.302818 7.749411 7.380895 18 C 5.264125 7.382434 1.381664 6.857073 6.567290 19 C 8.224848 10.370546 6.488147 1.157403 9.081978 20 C 5.637592 7.871213 2.467400 5.383584 6.858859 21 C 6.541163 8.786069 3.729550 4.825828 7.717050 22 C 7.255270 9.500319 4.874465 3.505105 8.323541 23 C 7.174293 9.384488 5.086548 2.591374 8.151600 24 C 6.358303 8.531209 4.254267 3.505662 7.339917 25 C 5.537481 7.735880 2.876120 4.827045 6.652659 26 C 4.023093 4.375569 4.426800 11.337441 4.657936 27 C 4.395572 4.489903 5.188314 11.514798 4.783591 28 C 5.476269 5.062870 6.534249 12.830138 5.627369 29 C 6.166306 5.513962 7.205058 13.913455 6.297292 30 C 5.907574 5.417267 6.681978 13.776711 6.202065 31 C 4.903127 4.865971 5.356573 12.553422 5.430074 32 H 2.098292 2.150992 6.361435 9.624992 1.081060 33 H 3.229555 2.145928 6.159719 12.257655 3.146792 34 H 3.250085 5.039167 1.920014 8.151028 4.392824 35 H 5.092197 6.131711 3.316639 10.936960 6.147875 36 H 6.943639 8.962566 3.345271 7.701456 8.240247 37 H 6.911832 9.107041 4.065518 5.629613 8.110790 38 H 8.082857 10.306014 5.830625 3.487281 9.118206 39 H 6.613814 8.678177 4.894423 3.488337 7.476600 40 H 5.131906 7.228313 2.532316 5.640006 6.225922 41 H 4.191097 4.563641 4.939685 10.716595 4.592884 42 H 7.111663 6.237858 8.277680 14.915726 7.120270 43 H 6.701014 6.082432 7.437744 14.683325 6.967137 44 H 3.266045 3.955227 4.073774 10.944592 4.121085 45 H 2.527240 4.182724 2.756271 9.189114 3.751251 46 H 5.641281 6.969494 3.005525 9.657280 6.671796 47 H 6.641867 7.926161 3.474316 10.554180 7.748315 48 H 6.090540 6.952418 4.187088 11.338857 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897797 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976848 2.526395 1.506938 2.481674 17 C 7.239194 4.809172 4.825268 3.916772 4.665025 18 C 6.686437 4.391021 4.275004 3.672854 4.350971 19 C 10.358442 8.947732 8.922408 8.919763 9.277925 20 C 7.391706 5.362241 5.284887 4.937157 5.489365 21 C 8.368505 6.395466 6.521946 6.142971 6.775335 22 C 9.240926 7.469351 7.586075 7.340189 7.892890 23 C 9.242312 7.658044 7.620138 7.538601 7.942901 24 C 8.367691 6.821695 6.596191 6.599913 6.886157 25 C 7.400007 5.630735 5.345092 5.240327 5.575297 26 C 3.313153 2.515600 1.525463 2.537328 2.998003 27 C 3.738821 3.583948 2.536361 3.621036 3.662662 28 C 4.396414 4.719055 3.806065 4.763657 4.651918 29 C 4.696321 5.076548 4.348405 5.118541 5.091876 30 C 4.359080 4.386282 3.844259 4.417085 4.634225 31 C 3.668988 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464016 5.221948 6.637929 7.639035 33 H 1.080374 2.860629 3.598024 4.874945 5.922470 34 H 4.401818 2.664008 1.930565 2.481927 3.077109 35 H 4.909961 2.738148 2.163835 1.091724 2.153313 36 H 8.162093 5.770311 5.884801 4.952559 5.661544 37 H 8.609016 6.547680 6.810611 6.305284 7.047596 38 H 10.072760 8.327306 8.545086 8.269015 8.869974 39 H 8.617694 7.278230 6.938147 7.076295 7.229245 40 H 6.859849 5.149699 4.633951 4.619283 4.804835 41 H 4.034682 3.830462 2.733424 3.865115 3.816599 42 H 5.526355 6.123500 5.431213 6.168416 6.054687 43 H 4.999587 5.062624 4.689743 5.088637 5.344991 44 H 2.720298 1.089660 2.184906 2.813099 4.225154 45 H 3.297641 1.089280 2.176736 2.737709 4.183423 46 H 6.079716 4.222620 2.784057 2.169344 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884007 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500934 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452127 2.418944 25 C 4.161033 3.753898 2.487157 3.717376 1.398332 26 C 3.869692 6.254447 5.761921 10.288484 6.767380 27 C 4.877306 7.243277 6.561746 10.530420 7.377863 28 C 6.126844 8.530637 7.910411 11.866056 8.755183 29 C 6.576015 8.989331 8.553950 12.910130 9.549259 30 C 5.870144 8.219073 7.962907 12.722899 9.093105 31 C 4.531450 6.861628 6.611898 11.479271 7.764564 32 H 6.785618 7.984452 7.082605 8.880212 7.163628 33 H 5.739859 7.647323 7.230524 11.274098 8.085488 34 H 2.440661 4.189981 3.175381 7.094633 3.780773 35 H 2.120350 4.267114 4.331993 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184489 5.870673 4.631904 2.673274 3.401499 40 H 3.784554 4.022158 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290588 9.775127 6.920365 42 H 7.639173 10.054601 9.629477 13.928093 10.619058 43 H 6.510918 8.775417 8.659515 13.611470 9.864679 44 H 3.387581 5.160661 5.010440 9.858861 6.122933 45 H 2.569566 3.956103 3.547202 8.105891 4.479182 46 H 2.769334 4.791486 4.198203 8.597378 5.102184 47 H 2.685135 4.464759 4.392191 9.447946 5.588131 48 H 3.436934 5.698760 5.407208 10.257767 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031858 9.070868 9.025887 7.925276 6.718623 27 C 8.702406 9.609334 9.366057 8.152007 7.069657 28 C 10.082509 10.990749 10.724972 9.489970 8.430674 29 C 10.839096 11.846290 11.706751 10.527130 9.387305 30 C 10.316619 11.422717 11.445227 10.360547 9.133042 31 C 8.963099 10.091970 10.173957 9.140532 7.882384 32 H 7.931814 8.370338 8.093445 7.335465 6.839724 33 H 9.088244 10.046379 10.106958 9.216678 8.168184 34 H 5.105167 5.995852 5.839341 4.726834 3.539160 35 H 6.797049 8.065457 8.393853 7.543034 6.170828 36 H 2.929235 4.246297 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263821 9.056503 8.681616 7.414657 6.433205 42 H 11.915811 12.912266 12.744344 11.544295 10.425923 43 H 11.040891 12.199071 12.305154 11.267150 10.007155 44 H 7.076836 8.229050 8.539998 7.771989 6.543491 45 H 5.409928 6.503115 6.797989 6.086268 4.904935 46 H 6.455301 7.445001 7.325326 6.172289 4.940631 47 H 6.782579 7.941456 8.097241 7.135664 5.821616 48 H 7.837343 8.942419 8.944946 7.838015 6.554874 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626407 5.613589 6.430557 7.190436 7.201398 33 H 3.165436 3.688508 4.093163 4.082775 3.605986 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037379 4.989129 5.046224 4.094191 36 H 7.308991 8.318930 9.601063 10.029743 9.215663 37 H 8.331558 9.142583 10.508450 11.151119 10.504485 38 H 10.046161 10.630377 12.013541 12.839049 12.368993 39 H 8.149245 8.192024 9.477456 10.607188 10.581985 40 H 5.905025 6.139417 7.478380 8.484701 8.322878 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987940 4.920309 4.975424 4.040133 45 H 3.460999 4.488556 5.708032 6.129172 5.423420 46 H 3.319643 3.649074 4.727868 5.433607 5.217417 47 H 4.007885 4.724291 5.633906 5.957103 5.405101 48 H 2.671975 3.194761 3.927395 4.236595 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466955 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023420 4.980992 0.000000 35 H 2.827891 7.126654 4.780269 3.483905 0.000000 36 H 7.860889 8.795342 8.574496 5.230625 5.211471 37 H 9.129059 8.392925 9.261706 5.632954 6.806451 38 H 11.022821 9.123026 10.880933 7.018058 8.931553 39 H 9.437775 7.382004 9.493322 5.012859 8.081816 40 H 7.130787 6.479157 7.590544 2.756857 5.632934 41 H 3.363414 5.279353 4.251636 3.182732 4.521267 42 H 3.383811 7.968819 4.847123 6.933351 6.052402 43 H 2.132495 7.987193 4.103333 6.554122 4.562691 44 H 2.799981 5.158772 2.678032 3.644725 2.561339 45 H 4.098934 4.602306 3.784080 2.559280 3.028767 46 H 4.242244 7.414982 6.258895 2.653846 3.060114 47 H 4.428868 8.596084 6.840319 3.882046 2.514176 48 H 3.069539 7.887990 5.750299 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950948 2.470223 0.000000 41 H 8.221517 8.815270 10.099907 7.352045 5.457003 42 H 11.091012 12.233375 13.910214 11.583347 9.503062 43 H 9.723145 11.144942 13.113475 11.541421 9.239371 44 H 6.056318 7.087394 9.032895 8.286862 6.107808 45 H 4.864568 5.513143 7.318953 6.656141 4.598732 46 H 5.799043 6.885496 8.468975 6.399553 4.061863 47 H 5.351728 6.963007 8.869579 7.555352 5.164377 48 H 6.691924 8.110872 9.929647 8.105665 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974530 4.513834 0.000000 45 H 4.571388 7.186931 6.069476 1.770137 0.000000 46 H 3.490851 6.387331 6.050783 4.763301 4.411522 47 H 4.893554 6.870219 5.983302 4.909177 4.829090 48 H 3.557939 5.131662 4.545015 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4519924676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000002 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-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 2.33D-15 for 3098 756. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 2 cycles NFock= 2 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 0.000000011 0.000000659 0.000000257 2 9 0.000000353 0.000001107 0.000000659 3 9 -0.000000362 0.000000414 -0.000000062 4 8 -0.000000110 -0.000000056 -0.000000077 5 7 0.000000582 -0.000000072 0.000000232 6 7 0.000000848 -0.000000555 0.000000510 7 7 0.000000920 -0.000000646 0.000000381 8 7 -0.000000126 0.000000124 -0.000000146 9 7 -0.000000438 -0.000002151 -0.000001089 10 6 0.000000929 -0.000000753 0.000000243 11 6 0.000001081 0.000000015 0.000000486 12 6 0.000000374 0.000000079 0.000000366 13 6 0.000000051 0.000000316 0.000000174 14 6 -0.000000150 0.000000661 0.000000178 15 6 -0.000000629 0.000000830 -0.000000064 16 6 -0.000000224 0.000000478 0.000000042 17 6 -0.000000091 0.000000245 0.000000011 18 6 -0.000000246 -0.000000105 -0.000000001 19 6 -0.000000557 -0.000001665 -0.000001085 20 6 -0.000000224 -0.000000487 -0.000000366 21 6 -0.000000103 -0.000000699 -0.000000299 22 6 -0.000000105 -0.000001156 -0.000000568 23 6 -0.000000315 -0.000001366 -0.000000703 24 6 -0.000000487 -0.000001137 -0.000000684 25 6 -0.000000376 -0.000000751 -0.000000564 26 6 0.000000006 0.000000568 0.000000226 27 6 -0.000000122 0.000000386 0.000000025 28 6 -0.000000200 0.000000592 0.000000098 29 6 -0.000000035 0.000000942 0.000000356 30 6 0.000000160 0.000001114 0.000000530 31 6 0.000000136 0.000000949 0.000000445 32 1 0.000000975 -0.000001139 0.000000188 33 1 0.000000953 0.000000165 0.000000689 34 1 -0.000000169 -0.000000112 -0.000000160 35 1 -0.000000012 0.000000942 0.000000357 36 1 -0.000000039 0.000000224 0.000000059 37 1 0.000000043 -0.000000526 -0.000000164 38 1 -0.000000077 -0.000001249 -0.000000532 39 1 -0.000000646 -0.000001328 -0.000000945 40 1 -0.000000521 -0.000000601 -0.000000593 41 1 -0.000000290 0.000000102 -0.000000140 42 1 -0.000000057 0.000001099 0.000000402 43 1 0.000000273 0.000001416 0.000000735 44 1 0.000000638 0.000000479 0.000000581 45 1 0.000000524 0.000000038 0.000000358 46 1 -0.000000753 0.000000552 -0.000000268 47 1 -0.000000750 0.000001046 -0.000000069 48 1 -0.000000639 0.000001010 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 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 0.000000306 RMS 0.000000067 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.73D-11 DEPred=-1.26D-12 R=-2.17D+01 Trust test=-2.17D+01 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.06791629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 A2 1.86276 -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 0.000126 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.519170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978077 7.926411 6.673649 2 9 0 -1.989264 10.819225 2.821686 3 9 0 2.367740 9.376055 -0.054746 4 8 0 1.084463 8.418409 4.470012 5 7 0 1.125843 11.197517 5.089251 6 7 0 2.143261 10.918510 5.935576 7 7 0 2.702168 12.623034 4.566772 8 7 0 -0.492350 7.381537 6.489993 9 7 0 3.769325 4.254689 11.990085 10 6 0 3.060304 11.796599 5.583604 11 6 0 1.480261 12.213038 4.284092 12 6 0 -0.101824 10.427966 5.115917 13 6 0 -0.055083 9.191365 4.179726 14 6 0 -1.351200 8.339283 4.373899 15 6 0 -1.368982 7.117953 3.443991 16 6 0 -1.478358 7.879587 5.803365 17 6 0 -2.193861 7.228650 8.034162 18 6 0 -0.874541 7.012731 7.765496 19 6 0 2.985402 4.722496 11.278605 20 6 0 0.121016 6.429813 8.682268 21 6 0 -0.114485 6.371310 10.060177 22 6 0 0.818200 5.809996 10.914147 23 6 0 2.013894 5.301843 10.397241 24 6 0 2.264435 5.361907 9.023768 25 6 0 1.322497 5.922397 8.177981 26 6 0 0.069841 9.649360 2.730011 27 6 0 1.179012 9.294910 1.966263 28 6 0 1.283477 9.734322 0.658421 29 6 0 0.320687 10.524801 0.057909 30 6 0 -0.791115 10.885655 0.808380 31 6 0 -0.892903 10.445728 2.114702 32 1 0 4.018844 11.847979 6.080847 33 1 0 0.825231 12.618320 3.526536 34 1 0 0.912720 7.973432 5.323000 35 1 0 -2.207699 8.974807 4.140704 36 1 0 -2.744129 7.002842 8.934767 37 1 0 -1.027589 6.782049 10.475290 38 1 0 0.628847 5.770749 11.980392 39 1 0 3.191722 4.967747 8.624612 40 1 0 1.511274 5.963600 7.112536 41 1 0 1.954023 8.677469 2.398993 42 1 0 0.441058 10.847307 -0.969039 43 1 0 -1.579581 11.502608 0.394524 44 1 0 -0.929746 11.081068 4.841394 45 1 0 -0.240008 10.104705 6.146906 46 1 0 -0.486858 6.499202 3.616890 47 1 0 -2.259967 6.514126 3.627468 48 1 0 -1.377286 7.427904 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917697 0.000000 3 F 8.714960 5.416648 0.000000 4 O 4.647828 4.234229 4.799721 0.000000 5 N 5.482026 3.871543 5.596493 2.847561 0.000000 6 N 5.977082 5.175320 6.189792 3.085358 1.352498 7 N 7.665663 5.320582 5.658016 4.506129 2.188581 8 N 2.551363 5.245467 7.415647 2.764375 4.375195 9 N 9.342027 12.661518 13.163237 9.005363 10.139644 10 C 7.254556 5.837944 6.174923 4.068931 2.084568 11 C 6.630379 4.014841 5.259431 3.819742 1.343568 12 C 4.117905 2.996499 5.825892 2.421320 1.449167 13 C 4.045201 2.869713 4.882104 1.407229 2.499293 14 C 2.847110 2.994429 5.875229 2.438843 3.849282 15 C 3.697767 3.804132 5.594932 2.960286 5.057061 16 C 1.734572 4.218164 7.165846 2.938744 4.277906 17 C 1.718390 6.332772 9.531526 4.986592 5.953557 18 C 2.540040 6.338238 8.789418 4.083362 5.355021 19 C 8.187416 11.551489 12.267109 7.976859 9.148331 20 C 3.984813 7.620147 9.490180 4.756663 6.053961 21 C 4.699688 8.700259 10.839816 6.072729 7.038522 22 C 6.072294 9.922810 11.637631 6.957125 7.940368 23 C 6.758200 10.190968 11.223567 6.760834 7.982629 24 C 6.291556 9.292045 9.926907 5.609923 7.129597 25 C 4.977351 7.977254 8.988775 4.476133 6.116029 26 C 5.273579 2.370001 3.620760 2.360572 3.012962 27 C 6.427570 3.618460 2.346089 2.654421 3.657293 28 C 7.590280 4.070327 1.346324 4.037258 4.668837 29 C 7.835910 3.614004 2.350049 4.948423 5.139574 30 C 6.923966 2.343795 3.605861 4.797149 4.700834 31 C 5.610606 1.356957 4.059864 3.683406 3.672664 32 H 8.042824 6.912151 6.817776 4.792424 3.126631 33 H 6.810542 3.413934 5.071213 4.312377 2.133336 34 H 4.118831 4.772486 5.744961 0.977286 3.239565 35 H 2.847529 2.278026 6.220727 3.355049 4.117364 36 H 2.453644 7.245990 10.610122 6.049462 6.881858 37 H 4.423397 8.706392 11.363925 6.572808 7.289928 38 H 6.768922 10.780701 12.683317 7.976434 8.785479 39 H 7.115221 9.734288 9.769513 5.797267 7.454976 40 H 4.919301 7.364934 7.984254 3.631968 5.624599 41 H 6.569809 4.507250 2.584573 2.261055 3.778096 42 H 8.867513 4.502982 2.590871 5.991393 6.106918 43 H 7.360189 2.554597 4.506153 5.763594 5.427048 44 H 4.183859 2.295727 6.144320 3.359273 2.073750 45 H 3.538283 3.824594 6.766961 2.722092 2.044119 46 H 4.193671 4.642432 5.468631 2.623018 5.181005 47 H 3.433577 4.388216 6.570009 3.939720 5.961096 48 H 4.592867 3.472075 4.882131 3.366840 5.264965 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445672 6.432497 0.000000 9 N 9.149190 11.237153 7.628242 0.000000 10 C 1.317532 1.358382 5.738960 9.920994 0.000000 11 C 2.200630 1.319493 5.665738 11.311828 2.087747 12 C 2.439853 3.603090 3.364718 10.017452 3.477203 13 C 3.301327 4.419117 2.967156 9.999929 4.296947 14 C 4.615464 5.900637 2.476439 10.045396 5.733915 15 C 5.743525 6.938358 3.180580 10.374787 6.788684 16 C 4.729552 6.442535 1.300663 8.885582 5.999228 17 C 6.068752 8.068041 2.302818 7.749410 7.380897 18 C 5.264109 7.382424 1.381664 6.857072 6.567271 19 C 8.224825 10.370507 6.488148 1.157403 9.081937 20 C 5.637569 7.871190 2.467400 5.383584 6.858828 21 C 6.541160 8.786074 3.729552 4.825827 7.717043 22 C 7.255265 9.500315 4.874466 3.505105 8.323529 23 C 7.174269 9.384452 5.086549 2.591374 8.151560 24 C 6.358258 8.531142 4.254267 3.505661 7.339850 25 C 5.537434 7.735816 2.876120 4.827044 6.652594 26 C 4.023116 4.375566 4.426798 11.337444 4.657949 27 C 4.395600 4.489884 5.188312 11.514798 4.783603 28 C 5.476303 5.062860 6.534247 12.830137 5.627391 29 C 6.166341 5.513972 7.205057 13.913455 6.297323 30 C 5.907604 5.417290 6.681978 13.776714 6.202097 31 C 4.903151 4.865989 5.356573 12.553427 5.430099 32 H 2.098292 2.150992 6.361398 9.624937 1.081060 33 H 3.229556 2.145928 6.159707 12.257637 3.146792 34 H 3.250071 5.039127 1.920009 8.151029 4.392793 35 H 5.092190 6.131712 3.316638 10.936961 6.147871 36 H 6.943643 8.962594 3.345271 7.701454 8.240257 37 H 6.911845 9.107073 4.065521 5.629612 8.110806 38 H 8.082864 10.306029 5.830627 3.487281 9.118210 39 H 6.613755 8.678084 4.894422 3.488337 7.476511 40 H 5.131839 7.228222 2.532314 5.640005 6.225833 41 H 4.191122 4.563603 4.939683 10.716593 4.592883 42 H 7.111700 6.237871 8.277679 14.915726 7.120304 43 H 6.701043 6.082465 7.437744 14.683330 6.967173 44 H 3.266042 3.955234 4.073785 10.944611 4.121086 45 H 2.527234 4.182727 2.756271 9.189134 3.751249 46 H 5.641287 6.969468 3.005539 9.657294 6.671786 47 H 6.641866 7.926149 3.474323 10.554183 7.748308 48 H 6.090555 6.952411 4.187098 11.338870 6.994813 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390970 1.551715 0.000000 14 C 4.799085 2.544431 1.563223 0.000000 15 C 5.897783 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976856 2.526397 1.506938 2.481672 17 C 7.239221 4.809200 4.825277 3.916772 4.665014 18 C 6.686438 4.391035 4.275009 3.672856 4.350971 19 C 10.358421 8.947742 8.922412 8.919766 9.277934 20 C 7.391697 5.362252 5.284890 4.937158 5.489369 21 C 8.368522 6.395493 6.521959 6.142974 6.775335 22 C 9.240936 7.469375 7.586087 7.340193 7.892892 23 C 9.242293 7.658054 7.620141 7.538604 7.942909 24 C 8.367643 6.821689 6.596186 6.599914 6.886170 25 C 7.399961 5.630726 5.345084 5.240327 5.575309 26 C 3.313140 2.515600 1.525463 2.537328 2.997999 27 C 3.738790 3.583947 2.536362 3.621037 3.662662 28 C 4.396391 4.719054 3.806065 4.763658 4.651916 29 C 4.696316 5.076548 4.348405 5.118542 5.091870 30 C 4.359091 4.386283 3.844260 4.417085 4.634215 31 C 3.668998 3.103773 2.557282 3.122678 3.614933 32 H 3.131453 4.464015 5.221948 6.637921 7.639033 33 H 1.080374 2.860631 3.598003 4.874940 5.922450 34 H 4.401782 2.664005 1.930565 2.481930 3.077122 35 H 4.909965 2.738142 2.163833 1.091724 2.153314 36 H 8.162131 5.770344 5.884813 4.952559 5.661529 37 H 8.609058 6.547720 6.810632 6.305289 7.047592 38 H 10.072786 8.327339 8.545102 8.269020 8.869973 39 H 8.617624 7.278213 6.938134 7.076295 7.229262 40 H 6.859776 5.149673 4.633931 4.619281 4.804855 41 H 4.034638 3.830460 2.733425 3.865117 3.816605 42 H 5.526351 6.123500 5.431213 6.168417 6.054680 43 H 4.999608 5.062625 4.689743 5.088636 5.344979 44 H 2.720308 1.089660 2.184906 2.813105 4.225156 45 H 3.297646 1.089280 2.176736 2.737702 4.183421 46 H 6.079691 4.222620 2.784054 2.169343 1.091279 47 H 6.848216 4.710755 3.511996 2.171225 1.091846 48 H 5.883995 4.244485 2.834340 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737612 6.605451 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717573 3.027139 2.500933 3.716512 1.399113 22 C 5.973063 4.402204 3.771730 2.451989 2.418992 23 C 6.320150 5.196338 4.265710 1.433971 2.792210 24 C 5.542401 4.933604 3.763196 2.452127 2.418944 25 C 4.161032 3.753898 2.487157 3.717376 1.398333 26 C 3.869693 6.254455 5.761925 10.288486 6.767382 27 C 4.877306 7.243280 6.561747 10.530419 7.377863 28 C 6.126845 8.530640 7.910411 11.866054 8.755182 29 C 6.576016 8.989337 8.553952 12.910130 9.549259 30 C 5.870147 8.219082 7.962912 12.722901 9.093108 31 C 4.531454 6.861639 6.611904 11.479275 7.764568 32 H 6.785600 7.984444 7.082576 8.880158 7.163587 33 H 5.739866 7.647362 7.230534 11.274083 8.085487 34 H 2.440659 4.189982 3.175380 7.094634 3.780772 35 H 2.120350 4.267115 4.331993 9.797963 5.703131 36 H 3.489489 1.079293 2.205142 6.597051 2.932776 37 H 4.820235 2.742033 2.723898 4.581613 2.158308 38 H 6.858803 5.066151 4.644141 2.672956 3.401453 39 H 6.184488 5.870674 4.631904 2.673274 3.401499 40 H 3.784552 4.022159 2.686847 4.590155 2.148076 41 H 4.899756 7.145569 6.290587 9.775125 6.920362 42 H 7.639174 10.054606 9.629479 13.928093 10.619058 43 H 6.510921 8.775428 8.659521 13.611473 9.864683 44 H 3.387602 5.160706 5.010467 9.858880 6.122955 45 H 2.569568 3.956131 3.547220 8.105910 4.479199 46 H 2.769334 4.791477 4.198207 8.597392 5.102193 47 H 2.685130 4.464736 4.392185 9.447949 5.588129 48 H 3.436933 5.698749 5.407209 10.257779 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031869 9.070879 9.025889 7.925268 6.718614 27 C 8.702415 9.609341 9.366057 8.151996 7.069644 28 C 10.082518 10.990756 10.724971 9.489959 8.430662 29 C 10.839107 11.846299 11.706752 10.527120 9.387295 30 C 10.316632 11.422729 11.445230 10.360540 9.133033 31 C 8.963113 10.091983 10.173961 9.140526 7.882377 32 H 7.931796 8.370314 8.093391 7.335384 6.839647 33 H 9.088270 10.046398 10.106945 9.216637 8.168145 34 H 5.105174 5.995858 5.839341 4.726826 3.539149 35 H 6.797051 8.065458 8.393853 7.543033 6.170826 36 H 2.929233 4.246294 5.260324 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390857 3.867323 3.388191 2.140583 1.082823 41 H 8.263828 9.056508 8.681614 7.414645 6.433191 42 H 11.915821 12.912275 12.744344 11.544285 10.425912 43 H 11.040905 12.199084 12.305158 11.267144 10.007148 44 H 7.076876 8.229085 8.540018 7.771991 6.543493 45 H 5.409962 6.503147 6.798008 6.086272 4.904935 46 H 6.455305 7.445008 7.325339 6.172308 4.940650 47 H 6.782569 7.941448 8.097243 7.135677 5.821629 48 H 7.837345 8.942424 8.944956 7.838030 6.554888 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626425 5.613610 6.430590 7.190477 7.201436 33 H 3.165405 3.688450 4.093106 4.082740 3.605978 34 H 3.200433 3.617305 4.999648 5.880575 5.636123 35 H 2.762656 4.037385 4.989135 5.046230 4.094196 36 H 7.309000 8.318934 9.601067 10.029751 9.215675 37 H 8.331577 9.142598 10.508466 11.151138 10.504507 38 H 10.046177 10.630390 12.013554 12.839065 12.369010 39 H 8.149230 8.192005 9.477437 10.607171 10.581970 40 H 5.905005 6.139394 7.478357 8.484681 8.322860 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739872 3.987931 4.920299 4.975414 4.040125 45 H 3.460999 4.488559 5.708034 6.129171 5.423418 46 H 3.319633 3.649065 4.727856 5.433592 5.217401 47 H 4.007884 4.724293 5.633906 5.957100 5.405095 48 H 2.671974 3.194768 3.927398 4.236590 3.850416 31 32 33 34 35 31 C 0.000000 32 H 6.466983 0.000000 33 H 3.108925 4.161381 0.000000 34 H 4.434602 5.023391 4.980955 0.000000 35 H 2.827894 7.126648 4.780278 3.483904 0.000000 36 H 7.860903 8.795340 8.574549 5.230627 5.211472 37 H 9.129081 8.392930 9.261759 5.632965 6.806454 38 H 11.022840 9.123017 10.880968 7.018068 8.931556 39 H 9.437762 7.381901 9.493256 5.012847 8.081813 40 H 7.130770 6.479059 7.590477 2.756834 5.632931 41 H 3.363414 5.279363 4.251568 3.182734 4.521272 42 H 3.383811 7.968864 4.847089 6.933352 6.052408 43 H 2.132495 7.987234 4.103344 6.554122 4.562694 44 H 2.799975 5.158773 2.678047 3.644726 2.561341 45 H 4.098931 4.602303 3.784089 2.559282 3.028749 46 H 4.242229 7.414975 6.258861 2.653862 3.060114 47 H 4.428862 8.596077 6.840309 3.882055 2.514178 48 H 3.069527 7.888001 5.750276 3.754846 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708593 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815283 10.099917 7.352025 5.456977 42 H 11.091019 12.233393 13.910229 11.583329 9.503042 43 H 9.723159 11.144964 13.113493 11.541407 9.239355 44 H 6.056370 7.087448 9.032940 8.286852 6.107793 45 H 4.864601 5.513188 7.318992 6.656135 4.598715 46 H 5.799030 6.885495 8.468979 6.399576 4.061889 47 H 5.351699 6.962988 8.869566 7.555372 5.164401 48 H 6.691909 8.110870 9.929649 8.105684 5.719900 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478698 5.974519 4.513827 0.000000 45 H 4.571392 7.186931 6.069471 1.770137 0.000000 46 H 3.490848 6.387315 6.050765 4.763303 4.411526 47 H 4.893559 6.870216 5.983294 4.909182 4.829085 48 H 3.557953 5.131656 4.544999 4.417843 4.744986 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518993865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000001 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2788 367. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000745 0.000000183 2 9 0.000000291 0.000001077 0.000000664 3 9 -0.000000516 0.000000450 0.000000024 4 8 -0.000000360 0.000000208 -0.000000192 5 7 0.000000895 -0.000000554 0.000000586 6 7 0.000000418 -0.000000584 -0.000000414 7 7 0.000001240 -0.000000445 0.000000371 8 7 -0.000000164 -0.000000229 0.000000099 9 7 -0.000000515 -0.000002051 -0.000001165 10 6 0.000000813 -0.000000696 0.000000584 11 6 0.000000900 -0.000000035 0.000000784 12 6 0.000000614 0.000000413 0.000000529 13 6 0.000000348 0.000000295 0.000000119 14 6 -0.000000280 0.000000522 0.000000146 15 6 -0.000000422 0.000000812 -0.000000070 16 6 -0.000000423 0.000000604 0.000000156 17 6 -0.000000048 0.000000246 0.000000076 18 6 0.000000002 0.000000023 -0.000000525 19 6 -0.000000250 -0.000001871 -0.000000780 20 6 -0.000000225 -0.000000545 -0.000000264 21 6 -0.000000088 -0.000000727 -0.000000388 22 6 -0.000000221 -0.000001032 -0.000000495 23 6 -0.000000402 -0.000001301 -0.000000843 24 6 -0.000000468 -0.000001216 -0.000000805 25 6 -0.000000502 -0.000000714 -0.000000575 26 6 -0.000000012 0.000000553 0.000000288 27 6 -0.000000298 0.000000410 0.000000083 28 6 0.000000111 0.000000486 -0.000000024 29 6 -0.000000111 0.000000981 0.000000428 30 6 0.000000109 0.000001173 0.000000532 31 6 0.000000302 0.000000934 0.000000536 32 1 0.000001012 -0.000001117 0.000000164 33 1 0.000000805 0.000000178 0.000000564 34 1 -0.000000153 -0.000000251 -0.000000135 35 1 -0.000000064 0.000000894 0.000000321 36 1 -0.000000059 0.000000286 0.000000066 37 1 0.000000073 -0.000000476 -0.000000171 38 1 -0.000000023 -0.000001218 -0.000000506 39 1 -0.000000649 -0.000001349 -0.000000913 40 1 -0.000000572 -0.000000605 -0.000000551 41 1 -0.000000271 0.000000042 -0.000000158 42 1 -0.000000041 0.000001103 0.000000371 43 1 0.000000305 0.000001427 0.000000712 44 1 0.000000648 0.000000416 0.000000594 45 1 0.000000528 0.000000094 0.000000329 46 1 -0.000000828 0.000000560 -0.000000283 47 1 -0.000000804 0.000001022 -0.000000077 48 1 -0.000000646 0.000001063 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002051 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000082 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.55D-11 DEPred=-2.52D-11 R=-6.14D-01 Trust test=-6.14D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.13443161D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234553D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 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0.00000 3.14077 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 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D92 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D93 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D101 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000106 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.628768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926437 6.673652 2 9 0 -1.989257 10.819225 2.821693 3 9 0 2.367745 9.376061 -0.054744 4 8 0 1.084465 8.418397 4.470008 5 7 0 1.125839 11.197511 5.089249 6 7 0 2.143274 10.918499 5.935552 7 7 0 2.702133 12.623068 4.566784 8 7 0 -0.492355 7.381515 6.489983 9 7 0 3.769324 4.254695 11.990087 10 6 0 3.060296 11.796613 5.583590 11 6 0 1.480228 12.213060 4.284113 12 6 0 -0.101821 10.427950 5.115923 13 6 0 -0.055080 9.191354 4.179725 14 6 0 -1.351198 8.339269 4.373892 15 6 0 -1.368970 7.117939 3.443984 16 6 0 -1.478360 7.879578 5.803358 17 6 0 -2.193856 7.228674 8.034166 18 6 0 -0.874543 7.012730 7.765492 19 6 0 2.985400 4.722498 11.278605 20 6 0 0.121012 6.429808 8.682264 21 6 0 -0.114476 6.371335 10.060177 22 6 0 0.818210 5.810023 10.914148 23 6 0 2.013890 5.301841 10.397240 24 6 0 2.264418 5.361874 9.023763 25 6 0 1.322480 5.922363 8.177974 26 6 0 0.069846 9.649357 2.730013 27 6 0 1.179016 9.294908 1.966264 28 6 0 1.283483 9.734327 0.658425 29 6 0 0.320695 10.524812 0.057917 30 6 0 -0.791106 10.885665 0.808389 31 6 0 -0.892896 10.445731 2.114709 32 1 0 4.018844 11.847996 6.080820 33 1 0 0.825179 12.618349 3.526577 34 1 0 0.912720 7.973409 5.322989 35 1 0 -2.207697 8.974791 4.140691 36 1 0 -2.744121 7.002887 8.934779 37 1 0 -1.027568 6.782098 10.475292 38 1 0 0.628869 5.770801 11.980396 39 1 0 3.191694 4.967692 8.624604 40 1 0 1.511246 5.963545 7.112527 41 1 0 1.954025 8.677461 2.398990 42 1 0 0.441068 10.847324 -0.969029 43 1 0 -1.579570 11.502622 0.394536 44 1 0 -0.929750 11.081047 4.841410 45 1 0 -0.239994 10.104683 6.146911 46 1 0 -0.486849 6.499187 3.616891 47 1 0 -2.259959 6.514113 3.627453 48 1 0 -1.377264 7.427891 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647825 4.234228 4.799720 0.000000 5 N 5.482001 3.871529 5.596488 2.847569 0.000000 6 N 5.977073 5.175305 6.189761 3.085353 1.352497 7 N 7.665635 5.320558 5.658038 4.506160 2.188581 8 N 2.551363 5.245466 7.415648 2.764378 4.375206 9 N 9.342028 12.661506 13.163235 9.005357 10.139638 10 C 7.254542 5.837924 6.174910 4.068946 2.084567 11 C 6.630344 4.014820 5.259461 3.819772 1.343568 12 C 4.117876 2.996498 5.825893 2.421319 1.449167 13 C 4.045190 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875227 2.438843 3.849285 15 C 3.697787 3.804144 5.594931 2.960280 5.057062 16 C 1.734572 4.218159 7.165846 2.938745 4.277907 17 C 1.718390 6.332755 9.531524 4.986588 5.953535 18 C 2.540040 6.338228 8.789417 4.083360 5.355016 19 C 8.187417 11.551478 12.267108 7.976855 9.148327 20 C 3.984813 7.620138 9.490181 4.756662 6.053959 21 C 4.699688 8.700240 10.839808 6.072719 7.038500 22 C 6.072295 9.922792 11.637623 6.957115 7.940347 23 C 6.758201 10.190958 11.223567 6.760831 7.982626 24 C 6.291557 9.292045 9.926916 5.609929 7.129615 25 C 4.977352 7.977255 8.988785 4.476142 6.116050 26 C 5.273570 2.370001 3.620760 2.360571 3.012955 27 C 6.427565 3.618461 2.346089 2.654420 3.657289 28 C 7.590275 4.070328 1.346323 4.037257 4.668829 29 C 7.835903 3.614004 2.350049 4.948422 5.139561 30 C 6.923956 2.343796 3.605862 4.797148 4.700818 31 C 5.610594 1.356957 4.059864 3.683405 3.672650 32 H 8.042816 6.912131 6.817751 4.792436 3.126630 33 H 6.810495 3.413908 5.071272 4.312412 2.133336 34 H 4.118829 4.772486 5.744959 0.977286 3.239582 35 H 2.847528 2.278027 6.220720 3.355049 4.117367 36 H 2.453644 7.245969 10.610120 6.049456 6.881828 37 H 4.423396 8.706366 11.363910 6.572792 7.289889 38 H 6.768922 10.780678 12.683304 7.976420 8.785446 39 H 7.115222 9.734293 9.769529 5.797279 7.455007 40 H 4.919301 7.364945 7.984274 3.631990 5.624642 41 H 6.569805 4.507250 2.584573 2.261053 3.778099 42 H 8.867506 4.502982 2.590871 5.991391 6.106904 43 H 7.360177 2.554598 4.506152 5.763593 5.427031 44 H 4.183814 2.295727 6.144328 3.359272 2.073749 45 H 3.538259 3.824600 6.766958 2.722088 2.044119 46 H 4.193687 4.642445 5.468640 2.623014 5.181009 47 H 3.433610 4.388224 6.570005 3.939717 5.961098 48 H 4.592886 3.472092 4.882122 3.366828 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445693 6.432521 0.000000 9 N 9.149192 11.237170 7.628241 0.000000 10 C 1.317532 1.358383 5.738987 9.921011 0.000000 11 C 2.200629 1.319493 5.665754 11.311833 2.087746 12 C 2.439853 3.603090 3.364718 10.017433 3.477203 13 C 3.301320 4.419129 2.967156 9.999921 4.296950 14 C 4.615467 5.900647 2.476437 10.045392 5.733923 15 C 5.743520 6.938372 3.180571 10.374782 6.788689 16 C 4.729561 6.442542 1.300663 8.885582 5.999239 17 C 6.068747 8.068020 2.302818 7.749411 7.380888 18 C 5.264117 7.382428 1.381664 6.857073 6.567282 19 C 8.224829 10.370525 6.488147 1.157403 9.081955 20 C 5.637580 7.871203 2.467400 5.383585 6.858846 21 C 6.541152 8.786058 3.729550 4.825828 7.717037 22 C 7.255256 9.500304 4.874465 3.505105 8.323525 23 C 7.174277 9.384469 5.086548 2.591375 8.151580 24 C 6.358286 8.531189 4.254267 3.505662 7.339896 25 C 5.537466 7.735864 2.876120 4.827045 6.652642 26 C 4.023096 4.375571 4.426799 11.337437 4.657940 27 C 4.395576 4.489904 5.188313 11.514794 4.783596 28 C 5.476274 5.062871 6.534248 12.830134 5.627374 29 C 6.166310 5.513965 7.205057 13.913450 6.297298 30 C 5.907577 5.417271 6.681978 13.776706 6.202070 31 C 4.903129 4.865974 5.356573 12.553418 5.430078 32 H 2.098292 2.150992 6.361429 9.624963 1.081060 33 H 3.229555 2.145928 6.159716 12.257638 3.146792 34 H 3.250085 5.039165 1.920013 8.151025 4.392822 35 H 5.092197 6.131714 3.316639 10.936960 6.147877 36 H 6.943631 8.962561 3.345271 7.701457 8.240239 37 H 6.911823 9.107034 4.065519 5.629613 8.110780 38 H 8.082844 10.306000 5.830625 3.487281 9.118190 39 H 6.613795 8.678154 4.894422 3.488337 7.476577 40 H 5.131891 7.228297 2.532315 5.640006 6.225905 41 H 4.191102 4.563640 4.939683 10.716590 4.592888 42 H 7.111667 6.237861 8.277679 14.915721 7.120276 43 H 6.701017 6.082437 7.437744 14.683321 6.967142 44 H 3.266044 3.955227 4.073775 10.944586 4.121084 45 H 2.527239 4.182724 2.756271 9.189107 3.751250 46 H 5.641281 6.969493 3.005526 9.657285 6.671797 47 H 6.641867 7.926161 3.474318 10.554187 7.748316 48 H 6.090540 6.952419 4.187088 11.338860 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799092 2.544433 1.563224 0.000000 15 C 5.897796 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976849 2.526395 1.506938 2.481674 17 C 7.239192 4.809171 4.825266 3.916772 4.665026 18 C 6.686433 4.391019 4.275003 3.672854 4.350972 19 C 10.358426 8.947724 8.922404 8.919763 9.277929 20 C 7.391698 5.362237 5.284884 4.937156 5.489367 21 C 8.368497 6.395462 6.521944 6.142970 6.775336 22 C 9.240915 7.469346 7.586072 7.340188 7.892892 23 C 9.242298 7.658038 7.620134 7.538601 7.942904 24 C 8.367675 6.821688 6.596187 6.599913 6.886160 25 C 7.399994 5.630729 5.345089 5.240327 5.575300 26 C 3.313152 2.515600 1.525463 2.537328 2.998003 27 C 3.738819 3.583948 2.536361 3.621036 3.662661 28 C 4.396413 4.719054 3.806065 4.763657 4.651918 29 C 4.696321 5.076547 4.348405 5.118541 5.091876 30 C 4.359082 4.386281 3.844259 4.417086 4.634225 31 C 3.668990 3.103772 2.557281 3.122680 3.614943 32 H 3.131453 4.464016 5.221950 6.637929 7.639036 33 H 1.080374 2.860629 3.598021 4.874945 5.922468 34 H 4.401815 2.664009 1.930565 2.481927 3.077109 35 H 4.909964 2.738149 2.163835 1.091724 2.153313 36 H 8.162090 5.770309 5.884800 4.952559 5.661546 37 H 8.609012 6.547678 6.810610 6.305283 7.047597 38 H 10.072750 8.327301 8.545083 8.269014 8.869976 39 H 8.617676 7.278221 6.938142 7.076295 7.229249 40 H 6.859835 5.149692 4.633947 4.619283 4.804839 41 H 4.034679 3.830462 2.733424 3.865114 3.816598 42 H 5.526355 6.123499 5.431213 6.168416 6.054687 43 H 4.999590 5.062624 4.689743 5.088638 5.344991 44 H 2.720298 1.089660 2.184906 2.813101 4.225155 45 H 3.297641 1.089280 2.176737 2.737710 4.183424 46 H 6.079714 4.222621 2.784057 2.169344 1.091279 47 H 6.848226 4.710756 3.511996 2.171224 1.091846 48 H 5.884006 4.244485 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500934 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196339 4.265710 1.433971 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869691 6.254446 5.761920 10.288480 6.767378 27 C 4.877305 7.243275 6.561745 10.530416 7.377861 28 C 6.126844 8.530636 7.910409 11.866051 8.755180 29 C 6.576015 8.989330 8.553948 12.910126 9.549256 30 C 5.870145 8.219072 7.962906 12.722894 9.093103 31 C 4.531451 6.861627 6.611897 11.479267 7.764562 32 H 6.785616 7.984443 7.082595 8.880185 7.163613 33 H 5.739859 7.647322 7.230521 11.274084 8.085481 34 H 2.440661 4.189979 3.175379 7.094630 3.780771 35 H 2.120350 4.267114 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932776 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644142 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784554 4.022158 2.686846 4.590156 2.148075 41 H 4.899756 7.145566 6.290586 9.775123 6.920362 42 H 7.639172 10.054600 9.629476 13.928089 10.619056 43 H 6.510918 8.775417 8.659515 13.611466 9.864678 44 H 3.387584 5.160663 5.010441 9.858855 6.122931 45 H 2.569567 3.956101 3.547200 8.105885 4.479179 46 H 2.769334 4.791487 4.198204 8.597383 5.102187 47 H 2.685136 4.464761 4.392194 9.447952 5.588135 48 H 3.436934 5.698761 5.407209 10.257770 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031856 9.070865 9.025883 7.925272 6.718620 27 C 8.702404 9.609331 9.366054 8.152003 7.069653 28 C 10.082507 10.990746 10.724968 9.489966 8.430671 29 C 10.839094 11.846287 11.706748 10.527126 9.387302 30 C 10.316617 11.422714 11.445224 10.360543 9.133039 31 C 8.963097 10.091967 10.173953 9.140528 7.882381 32 H 7.931798 8.370318 8.093421 7.335441 6.839704 33 H 9.088238 10.046371 10.106945 9.216664 8.168172 34 H 5.105166 5.995851 5.839338 4.726830 3.539157 35 H 6.797049 8.065456 8.393852 7.543034 6.170828 36 H 2.929235 4.246297 5.260326 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263819 9.056500 8.681612 7.414653 6.433201 42 H 11.915809 12.912263 12.744341 11.544291 10.425920 43 H 11.040889 12.199069 12.305151 11.267147 10.007153 44 H 7.076835 8.229047 8.539994 7.771983 6.543487 45 H 5.409925 6.503111 6.797984 6.086263 4.904931 46 H 6.455303 7.445004 7.325330 6.172294 4.940635 47 H 6.782583 7.941461 8.097247 7.135671 5.821622 48 H 7.837345 8.942421 8.944948 7.838018 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626411 5.613595 6.430565 7.190444 7.201404 33 H 3.165432 3.688501 4.093156 4.082770 3.605984 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762653 4.037379 4.989130 5.046224 4.094192 36 H 7.308990 8.318928 9.601062 10.029743 9.215663 37 H 8.331556 9.142581 10.508449 11.151118 10.504484 38 H 10.046158 10.630374 12.013538 12.839046 12.368990 39 H 8.149241 8.192019 9.477452 10.607184 10.581981 40 H 5.905021 6.139413 7.478376 8.484698 8.322875 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975421 4.040130 45 H 3.460999 4.488556 5.708032 6.129171 5.423419 46 H 3.319644 3.649074 4.727868 5.433607 5.217418 47 H 4.007885 4.724290 5.633905 5.957103 5.405101 48 H 2.671975 3.194760 3.927394 4.236595 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466960 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434601 5.023419 4.980987 0.000000 35 H 2.827891 7.126655 4.780271 3.483905 0.000000 36 H 7.860888 8.795331 8.574495 5.230624 5.211471 37 H 9.129057 8.392912 9.261703 5.632953 6.806451 38 H 11.022818 9.123006 10.880925 7.018057 8.931553 39 H 9.437771 7.381978 9.493305 5.012855 8.081815 40 H 7.130784 6.479138 7.590531 2.756852 5.632934 41 H 3.363414 5.279359 4.251629 3.182731 4.521267 42 H 3.383811 7.968827 4.847118 6.933350 6.052402 43 H 2.132495 7.987199 4.103334 6.554122 4.562692 44 H 2.799979 5.158772 2.678033 3.644727 2.561342 45 H 4.098933 4.602305 3.784081 2.559283 3.028767 46 H 4.242244 7.414983 6.258892 2.653845 3.060114 47 H 4.428868 8.596085 6.840319 3.882046 2.514176 48 H 3.069539 7.887992 5.750296 3.754828 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744364 4.292294 4.950948 2.470224 0.000000 41 H 8.221515 8.815268 10.099904 7.352039 5.456998 42 H 11.091011 12.233374 13.910211 11.583342 9.503059 43 H 9.723145 11.144940 13.113472 11.541417 9.239369 44 H 6.056319 7.087395 9.032892 8.286855 6.107804 45 H 4.864565 5.513141 7.318949 6.656134 4.598726 46 H 5.799044 6.885497 8.468978 6.399558 4.061867 47 H 5.351731 6.963009 8.869583 7.555360 5.164383 48 H 6.691926 8.110873 9.929649 8.105668 5.719884 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490849 6.387331 6.050784 4.763303 4.411524 47 H 4.893552 6.870219 5.983302 4.909179 4.829091 48 H 3.557937 5.131662 4.545016 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4523611788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000004 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3503. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2856 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3630 724. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000053 0.000000609 0.000000350 2 9 0.000000368 0.000001151 0.000000671 3 9 -0.000000215 0.000000363 -0.000000179 4 8 -0.000000024 -0.000000209 0.000000046 5 7 0.000000481 -0.000000102 0.000000364 6 7 0.000000779 -0.000000384 0.000000579 7 7 0.000001202 -0.000000585 0.000000771 8 7 -0.000000257 0.000000299 -0.000000260 9 7 -0.000000609 -0.000002031 -0.000001243 10 6 0.000001111 -0.000000794 -0.000000042 11 6 0.000000755 -0.000000249 0.000000330 12 6 0.000000472 0.000000096 0.000000305 13 6 -0.000000103 0.000000386 0.000000143 14 6 -0.000000112 0.000000667 0.000000129 15 6 -0.000000703 0.000000920 -0.000000018 16 6 0.000000172 0.000000377 0.000000059 17 6 -0.000000244 0.000000277 0.000000127 18 6 -0.000000248 -0.000000116 -0.000000061 19 6 -0.000000150 -0.000001923 -0.000000728 20 6 -0.000000205 -0.000000526 -0.000000295 21 6 -0.000000130 -0.000000633 -0.000000337 22 6 -0.000000248 -0.000001088 -0.000000533 23 6 -0.000000454 -0.000001288 -0.000000771 24 6 -0.000000471 -0.000001093 -0.000000870 25 6 -0.000000428 -0.000000757 -0.000000610 26 6 0.000000044 0.000000546 0.000000140 27 6 -0.000000087 0.000000383 -0.000000030 28 6 -0.000000519 0.000000672 0.000000314 29 6 0.000000075 0.000000921 0.000000288 30 6 0.000000213 0.000001122 0.000000504 31 6 0.000000124 0.000000852 0.000000462 32 1 0.000000918 -0.000001141 0.000000167 33 1 0.000000944 0.000000256 0.000000626 34 1 -0.000000184 -0.000000042 -0.000000199 35 1 0.000000008 0.000000959 0.000000364 36 1 -0.000000034 0.000000185 0.000000047 37 1 0.000000054 -0.000000567 -0.000000154 38 1 -0.000000071 -0.000001273 -0.000000494 39 1 -0.000000596 -0.000001354 -0.000000945 40 1 -0.000000501 -0.000000616 -0.000000592 41 1 -0.000000323 0.000000141 -0.000000158 42 1 -0.000000070 0.000001107 0.000000428 43 1 0.000000246 0.000001438 0.000000741 44 1 0.000000630 0.000000486 0.000000598 45 1 0.000000522 -0.000000005 0.000000340 46 1 -0.000000723 0.000000536 -0.000000266 47 1 -0.000000732 0.000001050 -0.000000070 48 1 -0.000000626 0.000000977 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 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 0.000000329 RMS 0.000000088 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.18D-11 DEPred=-2.63D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.43654779D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234573D-03 Quartic linear search produced a step of -0.26971. Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 -0.00000 0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 -0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 -0.00000 0.00000 0.00000 2.11322 A5 2.25993 0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 -0.00000 -0.00000 0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 0.00000 1.89732 A17 1.85717 0.00000 -0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 -0.00000 0.00000 0.00000 1.91524 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 -0.00000 0.00000 0.00000 1.86987 A24 1.91184 0.00000 -0.00000 0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 -0.00000 0.00000 1.90144 A32 1.89020 0.00000 -0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 -0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 -0.00000 0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 -0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 -0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 -0.00000 0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 -0.00000 0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 -0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 -0.00000 -0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 -0.00000 -0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 -0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 A78 2.07931 -0.00000 0.00000 -0.00000 0.00000 2.07931 A79 2.12244 0.00000 0.00000 0.00000 0.00000 2.12245 A80 2.08143 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D2 3.11345 -0.00000 -0.00000 -0.00000 -0.00001 3.11345 D3 0.00683 0.00000 0.00000 0.00000 0.00000 0.00683 D4 -3.11455 0.00000 0.00000 0.00000 0.00000 -3.11454 D5 1.27100 0.00000 -0.00000 0.00000 -0.00000 1.27100 D6 -0.83645 -0.00000 -0.00000 0.00000 -0.00000 -0.83645 D7 -2.93527 0.00000 -0.00000 0.00000 -0.00000 -2.93527 D8 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D9 3.11824 -0.00000 -0.00000 0.00000 -0.00000 3.11824 D10 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D11 -3.13402 0.00000 0.00000 -0.00000 0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 -0.00000 0.00000 -3.11613 D13 0.03453 0.00000 0.00000 -0.00000 0.00000 0.03453 D14 -1.55929 -0.00000 -0.00000 0.00001 0.00000 -1.55929 D15 2.58155 -0.00000 -0.00000 0.00001 0.00000 2.58155 D16 0.54192 -0.00000 -0.00000 0.00001 0.00000 0.54192 D17 1.55262 -0.00000 -0.00001 0.00001 0.00000 1.55262 D18 -0.58973 -0.00000 -0.00001 0.00001 0.00000 -0.58973 D19 -2.62936 -0.00000 -0.00001 0.00001 0.00000 -2.62936 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 -0.00074 D23 -3.13512 0.00000 0.00000 0.00000 0.00000 -3.13512 D24 0.00131 0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 0.00000 -0.00000 0.00000 0.00000 3.13344 D26 -0.00743 0.00000 0.00000 0.00000 0.00000 -0.00743 D27 -3.12024 0.00000 0.00000 0.00000 0.00001 -3.12023 D28 0.01303 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-3.14105 D119 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D120 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.167849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926440 6.673656 2 9 0 -1.989256 10.819225 2.821692 3 9 0 2.367743 9.376053 -0.054746 4 8 0 1.084468 8.418402 4.470012 5 7 0 1.125841 11.197521 5.089242 6 7 0 2.143280 10.918511 5.935540 7 7 0 2.702132 12.623077 4.566765 8 7 0 -0.492352 7.381523 6.489990 9 7 0 3.769315 4.254673 11.990086 10 6 0 3.060300 11.796625 5.583571 11 6 0 1.480224 12.213069 4.284102 12 6 0 -0.101818 10.427958 5.115921 13 6 0 -0.055077 9.191359 4.179727 14 6 0 -1.351194 8.339275 4.373898 15 6 0 -1.368967 7.117942 3.443994 16 6 0 -1.478356 7.879586 5.803365 17 6 0 -2.193857 7.228674 8.034170 18 6 0 -0.874542 7.012732 7.765497 19 6 0 2.985394 4.722481 11.278605 20 6 0 0.121011 6.429807 8.682269 21 6 0 -0.114485 6.371315 10.060179 22 6 0 0.818199 5.809997 10.914149 23 6 0 2.013886 5.301830 10.397242 24 6 0 2.264422 5.361882 9.023767 25 6 0 1.322486 5.922376 8.177980 26 6 0 0.069848 9.649357 2.730014 27 6 0 1.179017 9.294907 1.966264 28 6 0 1.283482 9.734321 0.658423 29 6 0 0.320693 10.524803 0.057913 30 6 0 -0.791107 10.885658 0.808386 31 6 0 -0.892896 10.445729 2.114707 32 1 0 4.018850 11.848009 6.080796 33 1 0 0.825173 12.618357 3.526568 34 1 0 0.912723 7.973418 5.322996 35 1 0 -2.207694 8.974795 4.140695 36 1 0 -2.744124 7.002882 8.934779 37 1 0 -1.027583 6.782065 10.475294 38 1 0 0.628851 5.770759 11.980395 39 1 0 3.191703 4.967711 8.624609 40 1 0 1.511258 5.963571 7.112534 41 1 0 1.954027 8.677462 2.398992 42 1 0 0.441064 10.847312 -0.969034 43 1 0 -1.579572 11.502614 0.394532 44 1 0 -0.929749 11.081053 4.841407 45 1 0 -0.239990 10.104695 6.146911 46 1 0 -0.486847 6.499189 3.616905 47 1 0 -2.259957 6.514118 3.627462 48 1 0 -1.377258 7.427890 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917681 0.000000 3 F 8.714957 5.416648 0.000000 4 O 4.647826 4.234228 4.799721 0.000000 5 N 5.482008 3.871526 5.596487 2.847570 0.000000 6 N 5.977083 5.175303 6.189756 3.085352 1.352498 7 N 7.665642 5.320553 5.658034 4.506161 2.188581 8 N 2.551363 5.245467 7.415650 2.764379 4.375212 9 N 9.342028 12.661514 13.163241 9.005363 10.139662 10 C 7.254552 5.837919 6.174902 4.068945 2.084567 11 C 6.630350 4.014814 5.259462 3.819775 1.343568 12 C 4.117882 2.996497 5.825893 2.421320 1.449167 13 C 4.045193 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875227 2.438842 3.849284 15 C 3.697783 3.804144 5.594930 2.960279 5.057061 16 C 1.734572 4.218160 7.165847 2.938745 4.277909 17 C 1.718390 6.332760 9.531526 4.986591 5.953548 18 C 2.540040 6.338232 8.789420 4.083363 5.355029 19 C 8.187417 11.551485 12.267114 7.976860 9.148350 20 C 3.984813 7.620143 9.490184 4.756665 6.053976 21 C 4.699688 8.700251 10.839816 6.072728 7.038529 22 C 6.072294 9.922803 11.637633 6.957124 7.940378 23 C 6.758201 10.190964 11.223571 6.760835 7.982648 24 C 6.291557 9.292045 9.926915 5.609928 7.129624 25 C 4.977352 7.977254 8.988783 4.476140 6.116055 26 C 5.273572 2.370001 3.620760 2.360572 3.012953 27 C 6.427566 3.618460 2.346089 2.654422 3.657288 28 C 7.590275 4.070327 1.346324 4.037259 4.668828 29 C 7.835903 3.614004 2.350049 4.948423 5.139560 30 C 6.923956 2.343795 3.605861 4.797149 4.700816 31 C 5.610595 1.356957 4.059864 3.683406 3.672648 32 H 8.042827 6.912126 6.817740 4.792434 3.126630 33 H 6.810499 3.413903 5.071278 4.312417 2.133337 34 H 4.118829 4.772486 5.744961 0.977286 3.239583 35 H 2.847529 2.278027 6.220720 3.355049 4.117366 36 H 2.453644 7.245974 10.610122 6.049460 6.881844 37 H 4.423396 8.706382 11.363923 6.572805 7.289927 38 H 6.768922 10.780693 12.683316 7.976431 8.785484 39 H 7.115222 9.734290 9.769524 5.797274 7.455008 40 H 4.919302 7.364938 7.984266 3.631979 5.624633 41 H 6.569807 4.507250 2.584573 2.261055 3.778099 42 H 8.867507 4.502982 2.590871 5.991393 6.106903 43 H 7.360178 2.554597 4.506152 5.763594 5.427029 44 H 4.183818 2.295726 6.144329 3.359272 2.073749 45 H 3.538267 3.824600 6.766959 2.722087 2.044120 46 H 4.193681 4.642447 5.468643 2.623014 5.181009 47 H 3.433604 4.388223 6.570003 3.939717 5.961098 48 H 4.592884 3.472093 4.882118 3.366825 5.264958 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445701 6.432527 0.000000 9 N 9.149222 11.237204 7.628241 0.000000 10 C 1.317532 1.358382 5.738994 9.921047 0.000000 11 C 2.200630 1.319493 5.665760 11.311861 2.087747 12 C 2.439853 3.603090 3.364721 10.017448 3.477203 13 C 3.301319 4.419127 2.967158 9.999928 4.296948 14 C 4.615467 5.900645 2.476438 10.045393 5.733922 15 C 5.743519 6.938370 3.180569 10.374775 6.788687 16 C 4.729565 6.442544 1.300663 8.885582 5.999242 17 C 6.068765 8.068035 2.302818 7.749411 7.380906 18 C 5.264134 7.382442 1.381664 6.857073 6.567299 19 C 8.224859 10.370558 6.488148 1.157403 9.081990 20 C 5.637602 7.871223 2.467400 5.383585 6.858869 21 C 6.541189 8.786095 3.729552 4.825828 7.717077 22 C 7.255295 9.500344 4.874466 3.505105 8.323568 23 C 7.174304 9.384498 5.086548 2.591375 8.151612 24 C 6.358298 8.531202 4.254266 3.505662 7.339910 25 C 5.537473 7.735871 2.876119 4.827045 6.652651 26 C 4.023092 4.375567 4.426800 11.337443 4.657934 27 C 4.395571 4.489900 5.188315 11.514800 4.783589 28 C 5.476269 5.062866 6.534249 12.830140 5.627367 29 C 6.166305 5.513959 7.205058 13.913457 6.297290 30 C 5.907573 5.417265 6.681979 13.776714 6.202063 31 C 4.903126 4.865969 5.356574 12.553425 5.430073 32 H 2.098292 2.150992 6.361437 9.625005 1.081060 33 H 3.229555 2.145928 6.159721 12.257664 3.146792 34 H 3.250085 5.039167 1.920013 8.151029 4.392823 35 H 5.092197 6.131711 3.316640 10.936962 6.147875 36 H 6.943652 8.962580 3.345271 7.701457 8.240262 37 H 6.911868 9.107080 4.065522 5.629613 8.110829 38 H 8.082891 10.306050 5.830627 3.487281 9.118243 39 H 6.613797 8.678157 4.894421 3.488337 7.476580 40 H 5.131881 7.228288 2.532312 5.640006 6.225896 41 H 4.191097 4.563637 4.939686 10.716596 4.592881 42 H 7.111663 6.237855 8.277680 14.915727 7.120268 43 H 6.701013 6.082430 7.437745 14.683328 6.967136 44 H 3.266045 3.955227 4.073777 10.944600 4.121085 45 H 2.527241 4.182725 2.756275 9.189123 3.751252 46 H 5.641280 6.969493 3.005522 9.657273 6.671795 47 H 6.641867 7.926159 3.474318 10.554179 7.748314 48 H 6.090536 6.952413 4.187087 11.338852 6.994803 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562551 1.535152 0.000000 16 C 5.462640 2.976851 2.526395 1.506938 2.481673 17 C 7.239204 4.809181 4.825271 3.916773 4.665021 18 C 6.686445 4.391028 4.275007 3.672855 4.350968 19 C 10.358452 8.947739 8.922411 8.919764 9.277922 20 C 7.391715 5.362248 5.284889 4.937157 5.489361 21 C 8.368528 6.395484 6.521955 6.142973 6.775330 22 C 9.240948 7.469367 7.586083 7.340191 7.892885 23 C 9.242321 7.658051 7.620140 7.538602 7.942897 24 C 8.367685 6.821692 6.596188 6.599912 6.886155 25 C 7.399999 5.630730 5.345087 5.240325 5.575296 26 C 3.313151 2.515600 1.525463 2.537327 2.998002 27 C 3.738819 3.583948 2.536362 3.621036 3.662661 28 C 4.396412 4.719055 3.806065 4.763656 4.651916 29 C 4.696320 5.076548 4.348405 5.118541 5.091875 30 C 4.359079 4.386282 3.844260 4.417085 4.634224 31 C 3.668987 3.103772 2.557282 3.122679 3.614942 32 H 3.131453 4.464016 5.221947 6.637928 7.639033 33 H 1.080374 2.860629 3.598023 4.874944 5.922468 34 H 4.401817 2.664009 1.930565 2.481927 3.077108 35 H 4.909961 2.738149 2.163835 1.091724 2.153313 36 H 8.162106 5.770321 5.884805 4.952559 5.661539 37 H 8.609051 6.547706 6.810625 6.305288 7.047591 38 H 10.072791 8.327328 8.545097 8.269018 8.869968 39 H 8.617678 7.278219 6.938138 7.076292 7.229245 40 H 6.859826 5.149683 4.633938 4.619279 4.804837 41 H 4.034680 3.830462 2.733425 3.865115 3.816598 42 H 5.526353 6.123500 5.431213 6.168416 6.054686 43 H 4.999585 5.062624 4.689743 5.088637 5.344990 44 H 2.720298 1.089660 2.184905 2.813099 4.225153 45 H 3.297641 1.089280 2.176737 2.737710 4.183424 46 H 6.079716 4.222621 2.784057 2.169344 1.091279 47 H 6.848224 4.710756 3.511996 2.171224 1.091846 48 H 5.884003 4.244485 2.834335 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605453 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027139 2.500934 3.716512 1.399113 22 C 5.973063 4.402205 3.771730 2.451990 2.418993 23 C 6.320149 5.196339 4.265710 1.433972 2.792211 24 C 5.542401 4.933605 3.763196 2.452128 2.418945 25 C 4.161031 3.753899 2.487157 3.717377 1.398333 26 C 3.869692 6.254450 5.761923 10.288486 6.767382 27 C 4.877306 7.243278 6.561748 10.530422 7.377865 28 C 6.126844 8.530638 7.910412 11.866057 8.755184 29 C 6.576015 8.989332 8.553951 12.910132 9.549260 30 C 5.870145 8.219075 7.962909 12.722901 9.093107 31 C 4.531451 6.861631 6.611901 11.479274 7.764567 32 H 6.785619 7.984463 7.082613 8.880226 7.163639 33 H 5.739861 7.647333 7.230531 11.274107 8.085496 34 H 2.440660 4.189982 3.175381 7.094635 3.780775 35 H 2.120351 4.267116 4.331994 9.797964 5.703133 36 H 3.489489 1.079293 2.205143 6.597054 2.932776 37 H 4.820235 2.742032 2.723899 4.581613 2.158308 38 H 6.858803 5.066151 4.644142 2.672956 3.401453 39 H 6.184488 5.870675 4.631904 2.673275 3.401499 40 H 3.784552 4.022160 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290589 9.775128 6.920366 42 H 7.639173 10.054602 9.629478 13.928095 10.619059 43 H 6.510918 8.775419 8.659517 13.611472 9.864681 44 H 3.387584 5.160671 5.010448 9.858869 6.122941 45 H 2.569569 3.956114 3.547212 8.105900 4.479192 46 H 2.769331 4.791477 4.198196 8.597372 5.102177 47 H 2.685136 4.464754 4.392189 9.447944 5.588129 48 H 3.436933 5.698757 5.407205 10.257762 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031866 9.070876 9.025889 7.925272 6.718618 27 C 8.702414 9.609341 9.366059 8.152002 7.069651 28 C 10.082517 10.990756 10.724973 9.489965 8.430669 29 C 10.839104 11.846297 11.706753 10.527125 9.387300 30 C 10.316627 11.422725 11.445230 10.360543 9.133037 31 C 8.963108 10.091978 10.173959 9.140528 7.882380 32 H 7.931843 8.370367 8.093457 7.335457 6.839714 33 H 9.088266 10.046400 10.106966 9.216673 8.168177 34 H 5.105174 5.995858 5.839342 4.726830 3.539155 35 H 6.797053 8.065460 8.393854 7.543033 6.170826 36 H 2.929233 4.246295 5.260326 5.271274 4.275225 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263828 9.056509 8.681618 7.414652 6.433199 42 H 11.915818 12.912273 12.744346 11.544290 10.425918 43 H 11.040899 12.199079 12.305157 11.267146 10.007151 44 H 7.076855 8.229067 8.540006 7.771987 6.543488 45 H 5.409949 6.503134 6.797998 6.086267 4.904933 46 H 6.455291 7.444991 7.325319 6.172285 4.940627 47 H 6.782573 7.941450 8.097239 7.135668 5.821620 48 H 7.837339 8.942415 8.944941 7.838011 6.554871 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626404 5.613586 6.430555 7.190434 7.201397 33 H 3.165434 3.688505 4.093161 4.082772 3.605984 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037379 4.989129 5.046224 4.094191 36 H 7.308994 8.318931 9.601065 10.029745 9.215666 37 H 8.331571 9.142595 10.508462 11.151132 10.504499 38 H 10.046172 10.630387 12.013551 12.839060 12.369004 39 H 8.149236 8.192014 9.477447 10.607179 10.581976 40 H 5.905013 6.139404 7.478368 8.484690 8.322867 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987939 4.920308 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129172 5.423420 46 H 3.319646 3.649076 4.727871 5.433610 5.217420 47 H 4.007884 4.724289 5.633903 5.957100 5.405097 48 H 2.671973 3.194756 3.927391 4.236592 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466954 0.000000 33 H 3.108926 4.161381 0.000000 34 H 4.434602 5.023419 4.980991 0.000000 35 H 2.827891 7.126654 4.780269 3.483904 0.000000 36 H 7.860892 8.795356 8.574508 5.230626 5.211472 37 H 9.129073 8.392966 9.261738 5.632964 6.806457 38 H 11.022833 9.123066 10.880962 7.018067 8.931558 39 H 9.437767 7.381982 9.493307 5.012851 8.081813 40 H 7.130776 6.479129 7.590523 2.756842 5.632930 41 H 3.363414 5.279350 4.251634 3.182733 4.521267 42 H 3.383811 7.968817 4.847120 6.933351 6.052402 43 H 2.132495 7.987191 4.103331 6.554122 4.562691 44 H 2.799979 5.158773 2.678032 3.644725 2.561340 45 H 4.098933 4.602307 3.784080 2.559281 3.028768 46 H 4.242246 7.414980 6.258895 2.653845 3.060114 47 H 4.428865 8.596083 6.840317 3.882047 2.514175 48 H 3.069539 7.887985 5.750295 3.754826 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316993 0.000000 38 H 4.708594 2.455981 0.000000 39 H 6.282688 4.951695 4.298186 0.000000 40 H 4.744367 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815281 10.099916 7.352034 5.456990 42 H 11.091013 12.233388 13.910225 11.583337 9.503051 43 H 9.723148 11.144955 13.113486 11.541412 9.239361 44 H 6.056330 7.087422 9.032918 8.286853 6.107795 45 H 4.864580 5.513172 7.318977 6.656133 4.598718 46 H 5.799034 6.885485 8.468964 6.399551 4.061863 47 H 5.351721 6.962997 8.869570 7.555358 5.164387 48 H 6.691920 8.110868 9.929642 8.105661 5.719879 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974528 4.513832 0.000000 45 H 4.571389 7.186931 6.069475 1.770137 0.000000 46 H 3.490853 6.387333 6.050785 4.763302 4.411523 47 H 4.893553 6.870216 5.983299 4.909176 4.829092 48 H 3.557934 5.131659 4.545015 4.417845 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517094288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000018 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3275 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2210 1158. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000662 0.000000148 2 9 0.000000372 0.000001086 0.000000639 3 9 -0.000000452 0.000000431 -0.000000010 4 8 -0.000000149 0.000000032 -0.000000105 5 7 0.000000807 0.000000117 0.000000466 6 7 0.000000625 -0.000000592 0.000000208 7 7 0.000000804 -0.000000376 0.000000448 8 7 -0.000000193 -0.000000039 -0.000000002 9 7 -0.000000435 -0.000002110 -0.000001090 10 6 0.000000975 -0.000000936 0.000000353 11 6 0.000000988 -0.000000251 0.000000355 12 6 0.000000489 0.000000111 0.000000317 13 6 0.000000041 0.000000401 0.000000089 14 6 -0.000000154 0.000000572 0.000000191 15 6 -0.000000597 0.000000791 -0.000000088 16 6 -0.000000336 0.000000516 0.000000084 17 6 0.000000048 0.000000272 0.000000023 18 6 -0.000000113 -0.000000063 -0.000000157 19 6 -0.000000476 -0.000001746 -0.000000994 20 6 -0.000000228 -0.000000494 -0.000000369 21 6 -0.000000067 -0.000000689 -0.000000408 22 6 -0.000000118 -0.000001092 -0.000000529 23 6 -0.000000368 -0.000001318 -0.000000789 24 6 -0.000000508 -0.000001177 -0.000000748 25 6 -0.000000477 -0.000000758 -0.000000503 26 6 -0.000000067 0.000000523 0.000000274 27 6 -0.000000174 0.000000369 0.000000085 28 6 0.000000018 0.000000520 -0.000000010 29 6 -0.000000091 0.000000984 0.000000363 30 6 0.000000125 0.000001138 0.000000573 31 6 0.000000120 0.000000967 0.000000494 32 1 0.000001062 -0.000001119 0.000000210 33 1 0.000000954 0.000000193 0.000000742 34 1 -0.000000122 -0.000000158 -0.000000142 35 1 -0.000000006 0.000000979 0.000000390 36 1 -0.000000043 0.000000254 0.000000080 37 1 0.000000054 -0.000000481 -0.000000158 38 1 -0.000000035 -0.000001215 -0.000000519 39 1 -0.000000669 -0.000001361 -0.000000918 40 1 -0.000000551 -0.000000628 -0.000000581 41 1 -0.000000258 0.000000066 -0.000000142 42 1 -0.000000040 0.000001109 0.000000388 43 1 0.000000299 0.000001417 0.000000735 44 1 0.000000662 0.000000508 0.000000624 45 1 0.000000533 -0.000000044 0.000000328 46 1 -0.000000789 0.000000567 -0.000000301 47 1 -0.000000769 0.000001031 -0.000000049 48 1 -0.000000647 0.000001028 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 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 0.000000219 RMS 0.000000052 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -8.19D-12 DEPred=-1.17D-11 R= 7.01D-01 Trust test= 7.01D-01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.36508082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91524 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.383508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.926435 6.673651 2 9 0 -1.989259 10.819224 2.821693 3 9 0 2.367744 9.376064 -0.054745 4 8 0 1.084466 8.418399 4.470009 5 7 0 1.125838 11.197511 5.089250 6 7 0 2.143269 10.918502 5.935559 7 7 0 2.702138 12.623061 4.566784 8 7 0 -0.492355 7.381515 6.489982 9 7 0 3.769325 4.254697 11.990086 10 6 0 3.060295 11.796611 5.583596 11 6 0 1.480233 12.213054 4.284109 12 6 0 -0.101823 10.427951 5.115922 13 6 0 -0.055081 9.191355 4.179725 14 6 0 -1.351197 8.339269 4.373892 15 6 0 -1.368968 7.117938 3.443985 16 6 0 -1.478360 7.879577 5.803358 17 6 0 -2.193857 7.228673 8.034166 18 6 0 -0.874543 7.012729 7.765492 19 6 0 2.985401 4.722499 11.278604 20 6 0 0.121012 6.429808 8.682264 21 6 0 -0.114474 6.371339 10.060177 22 6 0 0.818213 5.810027 10.914148 23 6 0 2.013891 5.301842 10.397239 24 6 0 2.264416 5.361871 9.023761 25 6 0 1.322478 5.922359 8.177973 26 6 0 0.069845 9.649358 2.730013 27 6 0 1.179015 9.294910 1.966263 28 6 0 1.283482 9.734329 0.658424 29 6 0 0.320694 10.524814 0.057917 30 6 0 -0.791107 10.885666 0.808389 31 6 0 -0.892898 10.445731 2.114709 32 1 0 4.018840 11.847995 6.080829 33 1 0 0.825189 12.618341 3.526568 34 1 0 0.912720 7.973411 5.322990 35 1 0 -2.207697 8.974789 4.140690 36 1 0 -2.744122 7.002885 8.934778 37 1 0 -1.027565 6.782104 10.475292 38 1 0 0.628873 5.770808 11.980397 39 1 0 3.191691 4.967685 8.624602 40 1 0 1.511242 5.963538 7.112525 41 1 0 1.954024 8.677463 2.398990 42 1 0 0.441067 10.847326 -0.969029 43 1 0 -1.579572 11.502624 0.394536 44 1 0 -0.929751 11.081049 4.841409 45 1 0 -0.239997 10.104684 6.146911 46 1 0 -0.486847 6.499186 3.616894 47 1 0 -2.259957 6.514112 3.627452 48 1 0 -1.377260 7.427889 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917678 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647825 4.234228 4.799720 0.000000 5 N 5.482001 3.871530 5.596489 2.847566 0.000000 6 N 5.977070 5.175307 6.189769 3.085355 1.352498 7 N 7.665635 5.320561 5.658033 4.506153 2.188581 8 N 2.551363 5.245466 7.415648 2.764378 4.375206 9 N 9.342028 12.661506 13.163235 9.005357 10.139636 10 C 7.254540 5.837926 6.174913 4.068942 2.084567 11 C 6.630346 4.014822 5.259453 3.819764 1.343568 12 C 4.117876 2.996497 5.825893 2.421319 1.449167 13 C 4.045190 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994432 5.875226 2.438843 3.849285 15 C 3.697787 3.804146 5.594931 2.960280 5.057061 16 C 1.734572 4.218159 7.165846 2.938746 4.277906 17 C 1.718390 6.332755 9.531524 4.986588 5.953534 18 C 2.540040 6.338228 8.789418 4.083360 5.355015 19 C 8.187417 11.551478 12.267109 7.976854 9.148325 20 C 3.984813 7.620138 9.490181 4.756662 6.053958 21 C 4.699688 8.700239 10.839807 6.072717 7.038496 22 C 6.072295 9.922791 11.637623 6.957113 7.940343 23 C 6.758201 10.190957 11.223567 6.760830 7.982625 24 C 6.291556 9.292045 9.926918 5.609930 7.129617 25 C 4.977351 7.977257 8.988787 4.476144 6.116053 26 C 5.273570 2.370001 3.620760 2.360571 3.012956 27 C 6.427565 3.618461 2.346089 2.654421 3.657290 28 C 7.590275 4.070328 1.346323 4.037258 4.668830 29 C 7.835903 3.614004 2.350049 4.948422 5.139562 30 C 6.923955 2.343796 3.605862 4.797149 4.700819 31 C 5.610593 1.356957 4.059864 3.683406 3.672651 32 H 8.042812 6.912134 6.817758 4.792434 3.126631 33 H 6.810499 3.413911 5.071256 4.312402 2.133336 34 H 4.118829 4.772486 5.744959 0.977286 3.239580 35 H 2.847528 2.278028 6.220719 3.355049 4.117368 36 H 2.453644 7.245969 10.610121 6.049457 6.881828 37 H 4.423397 8.706363 11.363908 6.572789 7.289884 38 H 6.768923 10.780676 12.683303 7.976417 8.785441 39 H 7.115221 9.734295 9.769532 5.797282 7.455011 40 H 4.919300 7.364947 7.984278 3.631994 5.624647 41 H 6.569805 4.507250 2.584573 2.261054 3.778100 42 H 8.867506 4.502982 2.590871 5.991392 6.106905 43 H 7.360177 2.554598 4.506152 5.763593 5.427032 44 H 4.183815 2.295726 6.144328 3.359272 2.073749 45 H 3.538258 3.824599 6.766958 2.722087 2.044119 46 H 4.193687 4.642448 5.468642 2.623015 5.181008 47 H 3.433610 4.388225 6.570004 3.939717 5.961098 48 H 4.592887 3.472094 4.882120 3.366827 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445692 6.432518 0.000000 9 N 9.149188 11.237162 7.628240 0.000000 10 C 1.317532 1.358383 5.738984 9.921003 0.000000 11 C 2.200630 1.319493 5.665752 11.311829 2.087747 12 C 2.439853 3.603090 3.364718 10.017434 3.477203 13 C 3.301322 4.419126 2.967157 9.999921 4.296950 14 C 4.615468 5.900645 2.476437 10.045392 5.733922 15 C 5.743521 6.938369 3.180570 10.374780 6.788688 16 C 4.729560 6.442540 1.300663 8.885582 5.999237 17 C 6.068743 8.068018 2.302818 7.749411 7.380885 18 C 5.264114 7.382425 1.381663 6.857073 6.567278 19 C 8.224826 10.370518 6.488147 1.157403 9.081948 20 C 5.637577 7.871199 2.467400 5.383585 6.858841 21 C 6.541144 8.786052 3.729550 4.825828 7.717028 22 C 7.255248 9.500297 4.874464 3.505105 8.323515 23 C 7.174273 9.384463 5.086548 2.591375 8.151574 24 C 6.358287 8.531186 4.254267 3.505662 7.339894 25 C 5.537468 7.735862 2.876120 4.827045 6.652641 26 C 4.023101 4.375569 4.426799 11.337436 4.657942 27 C 4.395583 4.489900 5.188313 11.514793 4.783599 28 C 5.476281 5.062868 6.534248 12.830134 5.627378 29 C 6.166316 5.513964 7.205057 13.913450 6.297302 30 C 5.907581 5.417272 6.681978 13.776706 6.202074 31 C 4.903133 4.865975 5.356573 12.553418 5.430081 32 H 2.098292 2.150993 6.361425 9.624954 1.081060 33 H 3.229555 2.145928 6.159715 12.257635 3.146792 34 H 3.250085 5.039158 1.920013 8.151024 4.392818 35 H 5.092198 6.131715 3.316639 10.936959 6.147878 36 H 6.943626 8.962560 3.345271 7.701457 8.240235 37 H 6.911812 9.107026 4.065518 5.629613 8.110769 38 H 8.082834 10.305991 5.830624 3.487281 9.118179 39 H 6.613800 8.678153 4.894423 3.488337 7.476577 40 H 5.131898 7.228298 2.532316 5.640006 6.225908 41 H 4.191109 4.563634 4.939684 10.716590 4.592890 42 H 7.111673 6.237860 8.277679 14.915721 7.120280 43 H 6.701020 6.082439 7.437744 14.683321 6.967146 44 H 3.266043 3.955229 4.073777 10.944586 4.121085 45 H 2.527236 4.182724 2.756271 9.189107 3.751249 46 H 5.641283 6.969488 3.005524 9.657281 6.671795 47 H 6.641868 7.926159 3.474318 10.554186 7.748314 48 H 6.090542 6.952415 4.187087 11.338857 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390980 1.551715 0.000000 14 C 4.799091 2.544433 1.563224 0.000000 15 C 5.897793 3.918829 2.562552 1.535152 0.000000 16 C 5.462638 2.976849 2.526395 1.506937 2.481673 17 C 7.239193 4.809171 4.825267 3.916772 4.665026 18 C 6.686432 4.391019 4.275003 3.672854 4.350971 19 C 10.358422 8.947725 8.922404 8.919762 9.277927 20 C 7.391696 5.362238 5.284885 4.937156 5.489365 21 C 8.368494 6.395461 6.521943 6.142970 6.775335 22 C 9.240911 7.469344 7.586071 7.340188 7.892891 23 C 9.242294 7.658038 7.620134 7.538600 7.942902 24 C 8.367674 6.821691 6.596189 6.599913 6.886157 25 C 7.399994 5.630732 5.345090 5.240327 5.575297 26 C 3.313148 2.515600 1.525463 2.537328 2.998003 27 C 3.738811 3.583948 2.536361 3.621036 3.662660 28 C 4.396405 4.719054 3.806065 4.763657 4.651918 29 C 4.696316 5.076547 4.348405 5.118542 5.091877 30 C 4.359080 4.386281 3.844259 4.417086 4.634227 31 C 3.668988 3.103772 2.557281 3.122680 3.614944 32 H 3.131453 4.464016 5.221950 6.637929 7.639035 33 H 1.080374 2.860630 3.598016 4.874943 5.922463 34 H 4.401809 2.664009 1.930566 2.481927 3.077108 35 H 4.909965 2.738150 2.163835 1.091724 2.153313 36 H 8.162092 5.770310 5.884800 4.952559 5.661545 37 H 8.609007 6.547674 6.810608 6.305282 7.047597 38 H 10.072745 8.327299 8.545081 8.269014 8.869975 39 H 8.617676 7.278226 6.938144 7.076295 7.229246 40 H 6.859837 5.149698 4.633950 4.619283 4.804835 41 H 4.034670 3.830462 2.733424 3.865114 3.816597 42 H 5.526350 6.123499 5.431213 6.168417 6.054688 43 H 4.999589 5.062623 4.689743 5.088638 5.344993 44 H 2.720302 1.089660 2.184906 2.813102 4.225157 45 H 3.297642 1.089280 2.176737 2.737709 4.183424 46 H 6.079710 4.222621 2.784058 2.169344 1.091279 47 H 6.848223 4.710756 3.511996 2.171224 1.091846 48 H 5.884002 4.244485 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869691 6.254446 5.761920 10.288479 6.767378 27 C 4.877305 7.243275 6.561745 10.530416 7.377861 28 C 6.126844 8.530636 7.910410 11.866051 8.755181 29 C 6.576015 8.989330 8.553949 12.910126 9.549257 30 C 5.870145 8.219072 7.962906 12.722894 9.093103 31 C 4.531451 6.861627 6.611897 11.479267 7.764562 32 H 6.785613 7.984438 7.082589 8.880177 7.163607 33 H 5.739860 7.647326 7.230521 11.274081 8.085481 34 H 2.440661 4.189980 3.175379 7.094630 3.780771 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597054 2.932776 37 H 4.820231 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644142 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784554 4.022157 2.686845 4.590156 2.148075 41 H 4.899756 7.145567 6.290586 9.775123 6.920363 42 H 7.639173 10.054600 9.629476 13.928089 10.619056 43 H 6.510919 8.775417 8.659515 13.611466 9.864678 44 H 3.387585 5.160664 5.010442 9.858856 6.122933 45 H 2.569566 3.956101 3.547201 8.105885 4.479180 46 H 2.769333 4.791485 4.198202 8.597379 5.102184 47 H 2.685136 4.464762 4.392194 9.447951 5.588134 48 H 3.436934 5.698761 5.407208 10.257767 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031854 9.070864 9.025883 7.925273 6.718621 27 C 8.702403 9.609330 9.366054 8.152004 7.069655 28 C 10.082506 10.990745 10.724968 9.489967 8.430673 29 C 10.839093 11.846286 11.706748 10.527127 9.387304 30 C 10.316616 11.422713 11.445224 10.360544 9.133040 31 C 8.963096 10.091966 10.173953 9.140529 7.882383 32 H 7.931787 8.370307 8.093413 7.335438 6.839703 33 H 9.088237 10.046368 10.106943 9.216663 8.168172 34 H 5.105164 5.995849 5.839337 4.726831 3.539158 35 H 6.797048 8.065456 8.393852 7.543034 6.170828 36 H 2.929236 4.246297 5.260326 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263818 9.056499 8.681613 7.414654 6.433203 42 H 11.915808 12.912262 12.744341 11.544292 10.425921 43 H 11.040888 12.199068 12.305151 11.267148 10.007154 44 H 7.076834 8.229046 8.539994 7.771986 6.543491 45 H 5.409923 6.503109 6.797984 6.086265 4.904934 46 H 6.455301 7.445001 7.325326 6.172289 4.940631 47 H 6.782583 7.941461 8.097246 7.135669 5.821620 48 H 7.837343 8.942420 8.944945 7.838014 6.554873 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626414 5.613600 6.430571 7.190450 7.201410 33 H 3.165423 3.688487 4.093141 4.082757 3.605977 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037379 4.989129 5.046224 4.094192 36 H 7.308990 8.318929 9.601063 10.029743 9.215663 37 H 8.331554 9.142579 10.508447 11.151116 10.504482 38 H 10.046156 10.630372 12.013537 12.839045 12.368988 39 H 8.149243 8.192021 9.477454 10.607186 10.581983 40 H 5.905024 6.139416 7.478380 8.484701 8.322878 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975420 4.040130 45 H 3.460999 4.488557 5.708032 6.129171 5.423419 46 H 3.319645 3.649075 4.727870 5.433610 5.217421 47 H 4.007885 4.724290 5.633905 5.957103 5.405101 48 H 2.671974 3.194758 3.927393 4.236595 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466964 0.000000 33 H 3.108923 4.161381 0.000000 34 H 4.434602 5.023415 4.980981 0.000000 35 H 2.827891 7.126656 4.780274 3.483906 0.000000 36 H 7.860888 8.795326 8.574500 5.230624 5.211471 37 H 9.129055 8.392899 9.261702 5.632951 6.806450 38 H 11.022817 9.122991 10.880922 7.018055 8.931552 39 H 9.437773 7.381979 9.493304 5.012857 8.081815 40 H 7.130787 6.479142 7.590531 2.756856 5.632934 41 H 3.363414 5.279363 4.251614 3.182732 4.521266 42 H 3.383811 7.968833 4.847105 6.933351 6.052402 43 H 2.132495 7.987204 4.103330 6.554122 4.562692 44 H 2.799979 5.158772 2.678038 3.644727 2.561344 45 H 4.098932 4.602303 3.784084 2.559282 3.028767 46 H 4.242247 7.414982 6.258886 2.653845 3.060114 47 H 4.428868 8.596084 6.840315 3.882046 2.514175 48 H 3.069541 7.887992 5.750290 3.754827 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708598 2.455982 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744362 4.292294 4.950948 2.470224 0.000000 41 H 8.221515 8.815266 10.099903 7.352042 5.457002 42 H 11.091012 12.233372 13.910210 11.583345 9.503062 43 H 9.723145 11.144938 13.113470 11.541419 9.239371 44 H 6.056321 7.087392 9.032890 8.286860 6.107809 45 H 4.864565 5.513137 7.318946 6.656139 4.598732 46 H 5.799043 6.885495 8.468976 6.399553 4.061862 47 H 5.351731 6.963011 8.869584 7.555356 5.164379 48 H 6.691926 8.110873 9.929647 8.105664 5.719880 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974526 4.513831 0.000000 45 H 4.571389 7.186930 6.069474 1.770137 0.000000 46 H 3.490850 6.387334 6.050787 4.763304 4.411523 47 H 4.893551 6.870219 5.983303 4.909180 4.829091 48 H 3.557934 5.131663 4.545019 4.417848 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4524769520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000020 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2838 2415. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3401 657. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000051 0.000000683 0.000000338 2 9 0.000000352 0.000001131 0.000000667 3 9 -0.000000286 0.000000382 -0.000000128 4 8 -0.000000067 -0.000000169 -0.000000109 5 7 0.000000567 -0.000000157 0.000000365 6 7 0.000000867 -0.000000693 0.000000346 7 7 0.000001091 -0.000000581 0.000000454 8 7 -0.000000216 0.000000216 -0.000000212 9 7 -0.000000443 -0.000002157 -0.000001091 10 6 0.000000870 -0.000000647 0.000000148 11 6 0.000000917 -0.000000037 0.000000621 12 6 0.000000456 0.000000129 0.000000329 13 6 -0.000000006 0.000000274 0.000000240 14 6 -0.000000123 0.000000678 0.000000114 15 6 -0.000000715 0.000000875 -0.000000082 16 6 0.000000087 0.000000387 0.000000105 17 6 -0.000000189 0.000000253 0.000000082 18 6 -0.000000258 -0.000000091 -0.000000090 19 6 -0.000000614 -0.000001620 -0.000001143 20 6 -0.000000236 -0.000000502 -0.000000367 21 6 -0.000000113 -0.000000699 -0.000000194 22 6 -0.000000108 -0.000001178 -0.000000573 23 6 -0.000000284 -0.000001399 -0.000000662 24 6 -0.000000486 -0.000001121 -0.000000662 25 6 -0.000000299 -0.000000762 -0.000000605 26 6 0.000000083 0.000000558 0.000000162 27 6 -0.000000114 0.000000385 -0.000000012 28 6 -0.000000391 0.000000644 0.000000228 29 6 0.000000027 0.000000922 0.000000333 30 6 0.000000190 0.000001115 0.000000510 31 6 0.000000156 0.000000912 0.000000436 32 1 0.000000941 -0.000001152 0.000000165 33 1 0.000000935 0.000000247 0.000000695 34 1 -0.000000228 -0.000000047 -0.000000172 35 1 0.000000012 0.000000985 0.000000360 36 1 -0.000000050 0.000000210 0.000000059 37 1 0.000000040 -0.000000551 -0.000000158 38 1 -0.000000100 -0.000001267 -0.000000542 39 1 -0.000000632 -0.000001315 -0.000000959 40 1 -0.000000498 -0.000000591 -0.000000587 41 1 -0.000000322 0.000000128 -0.000000146 42 1 -0.000000066 0.000001098 0.000000411 43 1 0.000000251 0.000001428 0.000000736 44 1 0.000000641 0.000000467 0.000000595 45 1 0.000000491 0.000000042 0.000000335 46 1 -0.000000714 0.000000551 -0.000000248 47 1 -0.000000728 0.000001050 -0.000000072 48 1 -0.000000637 0.000000987 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 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 0.000000340 RMS 0.000000081 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -9.09D-13 DEPred=-7.38D-12 R= 1.23D-01 Trust test= 1.23D-01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.50646909D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 -0.00000 0.00000 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-1.07948 D48 -0.01004 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D49 -3.13615 -0.00000 0.00000 -0.00001 -0.00001 -3.13616 D50 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 D51 -1.05848 -0.00000 0.00000 -0.00000 -0.00000 -1.05848 D52 -2.10668 0.00000 0.00000 -0.00000 -0.00000 -2.10668 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00365 0.00000 0.00000 -0.00000 -0.00000 1.00364 D55 3.09770 0.00000 0.00000 -0.00001 -0.00001 3.09770 D56 -1.09495 0.00000 0.00000 -0.00000 -0.00000 -1.09495 D57 -1.14036 -0.00000 0.00000 -0.00001 -0.00001 -1.14036 D58 0.95370 -0.00000 0.00000 -0.00001 -0.00001 0.95369 D59 3.04423 -0.00000 0.00000 -0.00001 -0.00001 3.04422 D60 3.08027 0.00000 0.00000 -0.00001 -0.00001 3.08026 D61 -1.10886 -0.00000 0.00000 -0.00001 -0.00001 -1.10887 D62 0.98167 0.00000 0.00000 -0.00000 -0.00000 0.98167 D63 2.38672 0.00000 0.00000 0.00004 0.00004 2.38676 D64 -0.78623 0.00000 0.00000 0.00003 0.00003 -0.78619 D65 -1.74358 0.00000 0.00000 0.00004 0.00004 -1.74354 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0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12680 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000229 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.623147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978080 7.926399 6.673643 2 9 0 -1.989248 10.819240 2.821702 3 9 0 2.367728 9.376041 -0.054758 4 8 0 1.084465 8.418388 4.470002 5 7 0 1.125859 11.197509 5.089240 6 7 0 2.143309 10.918483 5.935520 7 7 0 2.702149 12.623066 4.566761 8 7 0 -0.492350 7.381536 6.489996 9 7 0 3.769317 4.254707 11.990107 10 6 0 3.060329 11.796598 5.583550 11 6 0 1.480236 12.213066 4.284109 12 6 0 -0.101803 10.427952 5.115923 13 6 0 -0.055075 9.191356 4.179726 14 6 0 -1.351198 8.339284 4.373900 15 6 0 -1.368993 7.117957 3.443988 16 6 0 -1.478357 7.879584 5.803365 17 6 0 -2.193867 7.228636 8.034157 18 6 0 -0.874545 7.012724 7.765496 19 6 0 2.985396 4.722509 11.278622 20 6 0 0.121011 6.429810 8.682271 21 6 0 -0.114509 6.371279 10.060177 22 6 0 0.818176 5.809970 10.914151 23 6 0 2.013888 5.301850 10.397254 24 6 0 2.264447 5.361941 9.023786 25 6 0 1.322509 5.922426 8.177994 26 6 0 0.069847 9.649357 2.730012 27 6 0 1.179010 9.294900 1.966257 28 6 0 1.283473 9.734315 0.658417 29 6 0 0.320686 10.524805 0.057912 30 6 0 -0.791108 10.885666 0.808390 31 6 0 -0.892894 10.445736 2.114712 32 1 0 4.018886 11.847970 6.080762 33 1 0 0.825176 12.618369 3.526591 34 1 0 0.912725 7.973416 5.322993 35 1 0 -2.207692 8.974815 4.140710 36 1 0 -2.744138 7.002825 8.934759 37 1 0 -1.027627 6.781992 10.475284 38 1 0 0.628809 5.770701 11.980393 39 1 0 3.191747 4.967807 8.624635 40 1 0 1.511301 5.963649 7.112553 41 1 0 1.954018 8.677450 2.398980 42 1 0 0.441054 10.847313 -0.969035 43 1 0 -1.579571 11.502628 0.394541 44 1 0 -0.929731 11.081053 4.841415 45 1 0 -0.239972 10.104686 6.146912 46 1 0 -0.486874 6.499197 3.616884 47 1 0 -2.259984 6.514137 3.627465 48 1 0 -1.377296 7.427911 2.397739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917699 0.000000 3 F 8.714958 5.416648 0.000000 4 O 4.647834 4.234229 4.799721 0.000000 5 N 5.482044 3.871525 5.596490 2.847576 0.000000 6 N 5.977125 5.175301 6.189744 3.085348 1.352498 7 N 7.665679 5.320547 5.658042 4.506172 2.188581 8 N 2.551363 5.245463 7.415652 2.764377 4.375200 9 N 9.342028 12.661508 13.163255 9.005367 10.139642 10 C 7.254593 5.837915 6.174893 4.068947 2.084567 11 C 6.630383 4.014811 5.259479 3.819788 1.343568 12 C 4.117915 2.996498 5.825894 2.421321 1.449167 13 C 4.045206 2.869714 4.882104 1.407229 2.499295 14 C 2.847110 2.994430 5.875227 2.438842 3.849283 15 C 3.697758 3.804136 5.594930 2.960284 5.057063 16 C 1.734573 4.218163 7.165847 2.938746 4.277914 17 C 1.718390 6.332771 9.531529 4.986599 5.953576 18 C 2.540040 6.338235 8.789424 4.083367 5.355034 19 C 8.187416 11.551480 12.267126 7.976864 9.148331 20 C 3.984813 7.620141 9.490190 4.756669 6.053970 21 C 4.699686 8.700259 10.839834 6.072746 7.038553 22 C 6.072293 9.922809 11.637651 6.957140 7.940393 23 C 6.758201 10.190960 11.223582 6.760839 7.982632 24 C 6.291558 9.292032 9.926914 5.609916 7.129578 25 C 4.977354 7.977241 8.988779 4.476125 6.116010 26 C 5.273582 2.370001 3.620760 2.360572 3.012954 27 C 6.427572 3.618460 2.346089 2.654421 3.657290 28 C 7.590279 4.070327 1.346324 4.037258 4.668830 29 C 7.835909 3.614004 2.350049 4.948423 5.139562 30 C 6.923965 2.343795 3.605861 4.797149 4.700818 31 C 5.610607 1.356957 4.059864 3.683406 3.672648 32 H 8.042870 6.912121 6.817724 4.792432 3.126630 33 H 6.810526 3.413900 5.071313 4.312435 2.133337 34 H 4.118838 4.772485 5.744963 0.977286 3.239575 35 H 2.847529 2.278026 6.220724 3.355048 4.117359 36 H 2.453643 7.245988 10.610125 6.049469 6.881880 37 H 4.423394 8.706400 11.363948 6.572833 7.289977 38 H 6.768919 10.780703 12.683342 7.976455 8.785516 39 H 7.115224 9.734270 9.769514 5.797251 7.454939 40 H 4.919306 7.364917 7.984249 3.631942 5.624558 41 H 6.569810 4.507250 2.584573 2.261054 3.778101 42 H 8.867511 4.502982 2.590871 5.991393 6.106906 43 H 7.360187 2.554597 4.506153 5.763594 5.427030 44 H 4.183854 2.295727 6.144331 3.359273 2.073748 45 H 3.538306 3.824601 6.766959 2.722088 2.044121 46 H 4.193661 4.642436 5.468632 2.623016 5.181012 47 H 3.433562 4.388218 6.570006 3.939718 5.961098 48 H 4.592859 3.472080 4.882126 3.366836 5.264963 6 7 8 9 10 6 N 0.000000 7 N 2.256415 0.000000 8 N 4.445688 6.432519 0.000000 9 N 9.149198 11.237186 7.628243 0.000000 10 C 1.317533 1.358382 5.738984 9.921026 0.000000 11 C 2.200630 1.319493 5.665750 11.311842 2.087746 12 C 2.439854 3.603089 3.364707 10.017431 3.477203 13 C 3.301315 4.419131 2.967154 9.999926 4.296946 14 C 4.615464 5.900645 2.476441 10.045399 5.733920 15 C 5.743518 6.938374 3.180588 10.374805 6.788688 16 C 4.729571 6.442550 1.300663 8.885583 5.999249 17 C 6.068801 8.068066 2.302818 7.749410 7.380943 18 C 5.264144 7.382451 1.381664 6.857073 6.567310 19 C 8.224837 10.370541 6.488149 1.157403 9.081971 20 C 5.637599 7.871222 2.467401 5.383585 6.858869 21 C 6.541223 8.786127 3.729555 4.825827 7.717115 22 C 7.255319 9.500368 4.874469 3.505104 8.323597 23 C 7.174287 9.384485 5.086550 2.591374 8.151597 24 C 6.358240 8.531154 4.254267 3.505662 7.339854 25 C 5.537418 7.735825 2.876118 4.827045 6.652597 26 C 4.023084 4.375569 4.426799 11.337446 4.657928 27 C 4.395560 4.489906 5.188316 11.514808 4.783582 28 C 5.476258 5.062873 6.534251 12.830149 5.627358 29 C 6.166297 5.513963 7.205058 13.913463 6.297283 30 C 5.907567 5.417265 6.681978 13.776715 6.202057 31 C 4.903121 4.865968 5.356572 12.553425 5.430067 32 H 2.098292 2.150992 6.361427 9.624982 1.081060 33 H 3.229556 2.145928 6.159713 12.257647 3.146792 34 H 3.250070 5.039164 1.920013 8.151032 4.392814 35 H 5.092191 6.131704 3.316637 10.936960 6.147869 36 H 6.943699 8.962621 3.345271 7.701455 8.240309 37 H 6.911936 9.107142 4.065526 5.629612 8.110901 38 H 8.082936 10.306094 5.830630 3.487281 9.118296 39 H 6.613707 8.678079 4.894420 3.488337 7.476487 40 H 5.131786 7.228209 2.532311 5.640005 6.225803 41 H 4.191083 4.563645 4.939688 10.716607 4.592873 42 H 7.111654 6.237859 8.277681 14.915735 7.120261 43 H 6.701009 6.082428 7.437743 14.683328 6.967130 44 H 3.266048 3.955223 4.073763 10.944580 4.121085 45 H 2.527248 4.182726 2.756256 9.189101 3.751257 46 H 5.641279 6.969498 3.005549 9.657317 6.671797 47 H 6.641865 7.926162 3.474333 10.554206 7.748314 48 H 6.090538 6.952421 4.187104 11.338887 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390990 1.551715 0.000000 14 C 4.799091 2.544430 1.563223 0.000000 15 C 5.897800 3.918827 2.562552 1.535152 0.000000 16 C 5.462645 2.976854 2.526397 1.506938 2.481672 17 C 7.239229 4.809204 4.825281 3.916772 4.665010 18 C 6.686450 4.391031 4.275011 3.672857 4.350975 19 C 10.358435 8.947722 8.922409 8.919769 9.277950 20 C 7.391711 5.362241 5.284890 4.937160 5.489378 21 C 8.368552 6.395499 6.521968 6.142978 6.775339 22 C 9.240965 7.469375 7.586094 7.340197 7.892900 23 C 9.242307 7.658037 7.620139 7.538607 7.942923 24 C 8.367642 6.821656 6.596174 6.599916 6.886190 25 C 7.399958 5.630694 5.345072 5.240328 5.575328 26 C 3.313159 2.515600 1.525464 2.537327 2.998000 27 C 3.738832 3.583948 2.536362 3.621036 3.662662 28 C 4.396427 4.719056 3.806065 4.763657 4.651915 29 C 4.696331 5.076550 4.348406 5.118540 5.091870 30 C 4.359084 4.386284 3.844260 4.417084 4.634216 31 C 3.668990 3.103774 2.557282 3.122678 3.614935 32 H 3.131453 4.464016 5.221944 6.637926 7.639034 33 H 1.080374 2.860628 3.598033 4.874947 5.922476 34 H 4.401817 2.664000 1.930564 2.481931 3.077126 35 H 4.909955 2.738142 2.163833 1.091724 2.153314 36 H 8.162139 5.770350 5.884817 4.952559 5.661524 37 H 8.609100 6.547742 6.810650 6.305294 7.047590 38 H 10.072824 8.327348 8.545114 8.269024 8.869978 39 H 8.617612 7.278168 6.938115 7.076295 7.229288 40 H 6.859758 5.149625 4.633907 4.619281 4.804881 41 H 4.034695 3.830462 2.733425 3.865116 3.816603 42 H 5.526364 6.123502 5.431214 6.168415 6.054679 43 H 4.999588 5.062626 4.689743 5.088635 5.344980 44 H 2.720292 1.089660 2.184905 2.813095 4.225149 45 H 3.297639 1.089280 2.176737 2.737707 4.183424 46 H 6.079722 4.222620 2.784055 2.169343 1.091279 47 H 6.848228 4.710754 3.511996 2.171225 1.091846 48 H 5.884012 4.244485 2.834340 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228451 1.363601 0.000000 19 C 7.737613 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717575 3.027135 2.500933 3.716511 1.399114 22 C 5.973064 4.402202 3.771730 2.451989 2.418993 23 C 6.320150 5.196338 4.265710 1.433971 2.792211 24 C 5.542401 4.933607 3.763196 2.452127 2.418945 25 C 4.161031 3.753901 2.487158 3.717376 1.398333 26 C 3.869694 6.254458 5.761927 10.288488 6.767384 27 C 4.877307 7.243284 6.561752 10.530429 7.377869 28 C 6.126845 8.530643 7.910416 11.866066 8.755188 29 C 6.576016 8.989338 8.553955 12.910137 9.549263 30 C 5.870146 8.219082 7.962912 12.722902 9.093109 31 C 4.531453 6.861639 6.611904 11.479273 7.764567 32 H 6.785626 7.984503 7.082626 8.880206 7.163641 33 H 5.739865 7.647352 7.230534 11.274092 8.085491 34 H 2.440663 4.189990 3.175387 7.094637 3.780778 35 H 2.120350 4.267114 4.331992 9.797962 5.703130 36 H 3.489489 1.079293 2.205143 6.597052 2.932776 37 H 4.820238 2.742026 2.723898 4.581612 2.158308 38 H 6.858805 5.066147 4.644141 2.672956 3.401454 39 H 6.184488 5.870677 4.631904 2.673275 3.401499 40 H 3.784552 4.022165 2.686848 4.590155 2.148076 41 H 4.899758 7.145574 6.290594 9.775139 6.920372 42 H 7.639173 10.054606 9.629482 13.928102 10.619063 43 H 6.510920 8.775426 8.659519 13.611472 9.864681 44 H 3.387586 5.160693 5.010448 9.858850 6.122932 45 H 2.569572 3.956142 3.547213 8.105879 4.479182 46 H 2.769334 4.791473 4.198212 8.597413 5.102205 47 H 2.685130 4.464730 4.392189 9.447970 5.588140 48 H 3.436933 5.698746 5.407213 10.257795 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031880 9.070888 9.025891 7.925262 6.718607 27 C 8.702430 9.609357 9.366065 8.151996 7.069643 28 C 10.082532 10.990772 10.724981 9.489961 8.430662 29 C 10.839118 11.846311 11.706758 10.527120 9.387293 30 C 10.316639 11.422735 11.445231 10.360534 9.133028 31 C 8.963119 10.091987 10.173959 9.140518 7.882368 32 H 7.931887 8.370402 8.093443 7.335395 6.839657 33 H 9.088283 10.046412 10.106953 9.216637 8.168142 34 H 5.105190 5.995872 5.839345 4.726819 3.539140 35 H 6.797052 8.065459 8.393852 7.543031 6.170824 36 H 2.929226 4.246290 5.260325 5.271276 4.275229 37 H 1.083874 2.131764 3.383448 3.867963 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140582 1.082823 41 H 8.263846 9.056528 8.681627 7.414648 6.433192 42 H 11.915832 12.912287 12.744352 11.544286 10.425911 43 H 11.040909 12.199088 12.305156 11.267137 10.007141 44 H 7.076866 8.229071 8.539989 7.771951 6.543453 45 H 5.409964 6.503139 6.797979 6.086225 4.904889 46 H 6.455312 7.445018 7.325358 6.172334 4.940674 47 H 6.782570 7.941455 8.097262 7.135706 5.821657 48 H 7.837350 8.942432 8.944971 7.838049 6.554905 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626396 5.613573 6.430541 7.190422 7.201387 33 H 3.165453 3.688534 4.093192 4.082800 3.606001 34 H 3.200433 3.617306 4.999650 5.880576 5.636124 35 H 2.762655 4.037382 4.989132 5.046227 4.094193 36 H 7.309003 8.318938 9.601069 10.029751 9.215674 37 H 8.331594 9.142620 10.508486 11.151154 10.504519 38 H 10.046190 10.630410 12.013574 12.839080 12.369020 39 H 8.149218 8.191999 9.477434 10.607166 10.581960 40 H 5.904988 6.139382 7.478349 8.484672 8.322848 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407289 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987940 4.920310 4.975425 4.040134 45 H 3.461000 4.488557 5.708033 6.129173 5.423422 46 H 3.319636 3.649068 4.727858 5.433594 5.217404 47 H 4.007884 4.724292 5.633904 5.957098 5.405094 48 H 2.671975 3.194766 3.927395 4.236589 3.850418 31 32 33 34 35 31 C 0.000000 32 H 6.466946 0.000000 33 H 3.108939 4.161381 0.000000 34 H 4.434602 5.023408 4.980996 0.000000 35 H 2.827892 7.126647 4.780263 3.483906 0.000000 36 H 7.860903 8.795409 8.574533 5.230636 5.211471 37 H 9.129093 8.393048 9.261777 5.632988 6.806457 38 H 11.022848 9.123128 10.880987 7.018086 8.931557 39 H 9.437749 7.381877 9.493251 5.012830 8.081810 40 H 7.130755 6.479028 7.590467 2.756806 5.632928 41 H 3.363413 5.279336 4.251662 3.182736 4.521270 42 H 3.383811 7.968804 4.847148 6.933353 6.052405 43 H 2.132495 7.987183 4.103342 6.554122 4.562692 44 H 2.799982 5.158774 2.678022 3.644718 2.561330 45 H 4.098935 4.602313 3.784076 2.559271 3.028759 46 H 4.242233 7.414981 6.258905 2.653866 3.060113 47 H 4.428863 8.596083 6.840324 3.882060 2.514178 48 H 3.069530 7.887988 5.750308 3.754848 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316980 0.000000 38 H 4.708586 2.455980 0.000000 39 H 6.282691 4.951695 4.298186 0.000000 40 H 4.744374 4.292296 4.950948 2.470222 0.000000 41 H 8.221523 8.815308 10.099942 7.352020 5.456966 42 H 11.091018 12.233410 13.910245 11.583325 9.503035 43 H 9.723156 11.144973 13.113500 11.541396 9.239343 44 H 6.056359 7.087453 9.032933 8.286803 6.107743 45 H 4.864615 5.513211 7.318995 6.656075 4.598652 46 H 5.799025 6.885495 8.468987 6.399608 4.061923 47 H 5.351690 6.962979 8.869567 7.555410 5.164442 48 H 6.691904 8.110870 9.929655 8.105708 5.719923 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974531 4.513835 0.000000 45 H 4.571388 7.186933 6.069477 1.770136 0.000000 46 H 3.490849 6.387317 6.050769 4.763297 4.411525 47 H 4.893558 6.870214 5.983294 4.909172 4.829089 48 H 3.557949 5.131655 4.545001 4.417840 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4511573386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000009 -0.000016 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2772 383. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 0.000000723 0.000000089 2 9 0.000000345 0.000001075 0.000000627 3 9 -0.000000535 0.000000470 0.000000041 4 8 -0.000000296 0.000000185 -0.000000070 5 7 0.000000779 -0.000000205 0.000000390 6 7 0.000000502 -0.000000321 0.000000041 7 7 0.000000989 -0.000000411 0.000000485 8 7 -0.000000070 -0.000000291 0.000000123 9 7 -0.000000500 -0.000002058 -0.000001162 10 6 0.000001038 -0.000001036 0.000000469 11 6 0.000001045 -0.000000099 0.000000485 12 6 0.000000437 0.000000096 0.000000458 13 6 0.000000275 0.000000595 0.000000014 14 6 -0.000000356 0.000000385 0.000000254 15 6 -0.000000357 0.000000863 -0.000000018 16 6 -0.000000719 0.000000731 0.000000001 17 6 -0.000000060 0.000000262 0.000000028 18 6 0.000000025 -0.000000007 -0.000000402 19 6 -0.000000281 -0.000001872 -0.000000808 20 6 -0.000000212 -0.000000550 -0.000000211 21 6 -0.000000092 -0.000000709 -0.000000489 22 6 -0.000000092 -0.000001077 -0.000000529 23 6 -0.000000460 -0.000001261 -0.000000815 24 6 -0.000000501 -0.000001212 -0.000000793 25 6 -0.000000511 -0.000000751 -0.000000527 26 6 -0.000000087 0.000000484 0.000000365 27 6 -0.000000263 0.000000393 0.000000099 28 6 0.000000183 0.000000445 -0.000000033 29 6 -0.000000155 0.000001019 0.000000403 30 6 0.000000124 0.000001150 0.000000522 31 6 0.000000203 0.000000952 0.000000621 32 1 0.000001029 -0.000001086 0.000000176 33 1 0.000000854 0.000000151 0.000000608 34 1 -0.000000097 -0.000000247 -0.000000174 35 1 -0.000000087 0.000000877 0.000000317 36 1 -0.000000014 0.000000272 0.000000066 37 1 0.000000070 -0.000000440 -0.000000174 38 1 -0.000000014 -0.000001200 -0.000000507 39 1 -0.000000661 -0.000001370 -0.000000909 40 1 -0.000000592 -0.000000604 -0.000000585 41 1 -0.000000241 0.000000042 -0.000000155 42 1 -0.000000045 0.000001107 0.000000381 43 1 0.000000309 0.000001420 0.000000710 44 1 0.000000659 0.000000472 0.000000599 45 1 0.000000607 0.000000022 0.000000339 46 1 -0.000000855 0.000000549 -0.000000309 47 1 -0.000000815 0.000001003 -0.000000075 48 1 -0.000000644 0.000001064 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002058 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 0.000000355 RMS 0.000000090 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 4.09D-11 DEPred=-4.62D-11 R=-8.85D-01 Trust test=-8.85D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.49562265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234569D-03 Quartic linear search produced a step of -0.75086. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49348 0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 0.00000 2.04291 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 2.95406 0.00000 0.00000 -0.00000 0.00000 2.95406 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 2.70981 0.00000 0.00000 -0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 -0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15216 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 1.96771 0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 0.00000 1.89646 A21 1.91524 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 -0.00000 -0.00000 1.94767 A28 1.93272 -0.00000 -0.00000 0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 0.00000 1.92384 A34 1.92585 0.00000 -0.00000 0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 -0.00000 -0.00000 -0.00000 2.15749 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 -0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 -0.00000 2.08639 A47 2.20648 0.00000 -0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A51 2.10757 0.00000 -0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 -0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 0.00000 2.07746 A54 2.08947 0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 -0.00000 0.00000 2.09927 A56 2.09441 -0.00000 -0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 -0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A60 2.08962 -0.00000 -0.00000 0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A62 2.09944 0.00000 0.00000 -0.00000 0.00000 2.09944 A63 2.10735 0.00000 -0.00000 -0.00000 -0.00000 2.10734 A64 2.08384 -0.00000 -0.00000 0.00000 -0.00000 2.08384 A65 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 -0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 -0.00000 -0.00000 0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 A76 2.09966 -0.00000 -0.00000 0.00000 -0.00000 2.09966 A77 2.12216 -0.00000 -0.00000 0.00000 -0.00000 2.12216 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 2.08143 0.00000 0.00000 -0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 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 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14187 -0.00000 -0.00000 0.00000 -0.00000 3.14187 D1 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D2 3.11344 0.00000 0.00001 -0.00000 0.00001 3.11345 D3 0.00683 -0.00000 -0.00000 0.00000 0.00000 0.00683 D4 -3.11454 -0.00000 -0.00000 0.00000 0.00000 -3.11454 D5 1.27098 0.00000 0.00001 0.00000 0.00002 1.27100 D6 -0.83646 0.00000 0.00001 0.00001 0.00002 -0.83644 D7 -2.93528 -0.00000 0.00001 0.00001 0.00002 -2.93526 D8 0.00094 -0.00000 0.00000 -0.00000 0.00000 0.00094 D9 3.11824 0.00000 0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D11 -3.13402 -0.00000 -0.00000 0.00000 -0.00000 -3.13402 D12 -3.11613 -0.00000 -0.00000 0.00000 0.00000 -3.11612 D13 0.03453 -0.00000 -0.00000 0.00001 0.00000 0.03454 D14 -1.55927 -0.00000 -0.00002 -0.00000 -0.00002 -1.55929 D15 2.58157 -0.00000 -0.00002 -0.00001 -0.00002 2.58154 D16 0.54194 -0.00000 -0.00002 -0.00001 -0.00002 0.54191 D17 1.55263 -0.00000 -0.00002 -0.00001 -0.00003 1.55260 D18 -0.58972 -0.00000 -0.00002 -0.00001 -0.00003 -0.58975 D19 -2.62935 -0.00000 -0.00002 -0.00001 -0.00003 -2.62938 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 -0.00074 D23 -3.13512 0.00000 -0.00000 0.00000 -0.00000 -3.13512 D24 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D25 3.13344 0.00000 0.00000 -0.00000 0.00000 3.13344 D26 -0.00743 -0.00000 -0.00000 0.00000 -0.00000 -0.00743 D27 -3.12023 -0.00000 -0.00001 0.00000 -0.00001 -3.12023 D28 0.01303 0.00000 0.00000 -0.00000 0.00000 0.01303 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 0.92701 -0.00000 -0.00001 -0.00000 -0.00001 0.92701 D31 3.04211 -0.00000 -0.00001 -0.00000 -0.00001 3.04210 D32 -1.12249 0.00000 -0.00001 -0.00000 -0.00001 -1.12250 D33 3.05278 -0.00000 -0.00000 -0.00000 -0.00000 3.05277 D34 -1.11531 -0.00000 -0.00000 -0.00000 -0.00001 -1.11532 D35 1.00327 0.00000 -0.00000 -0.00000 -0.00000 1.00326 D36 -1.14012 -0.00000 -0.00000 -0.00000 -0.00000 -1.14012 D37 0.97498 -0.00000 -0.00000 -0.00000 -0.00000 0.97497 D38 3.09356 0.00000 -0.00000 -0.00000 -0.00000 3.09356 D39 -1.05511 -0.00000 0.00000 0.00000 0.00001 -1.05510 D40 1.07477 0.00000 0.00000 0.00000 0.00001 1.07477 D41 3.14020 -0.00000 0.00000 0.00000 0.00001 3.14021 D42 3.11860 -0.00000 0.00001 0.00000 0.00001 3.11861 D43 -1.03471 0.00000 0.00001 0.00000 0.00001 -1.03470 D44 1.03073 -0.00000 0.00001 0.00000 0.00001 1.03074 D45 1.00839 -0.00000 0.00000 0.00000 0.00001 1.00840 D46 3.13827 0.00000 0.00000 0.00000 0.00001 3.13828 D47 -1.07948 -0.00000 0.00000 0.00000 0.00001 -1.07947 D48 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D49 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 D51 -1.05848 0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10668 -0.00000 0.00000 0.00000 0.00000 -2.10667 D53 1.05039 0.00000 0.00000 0.00000 0.00001 1.05039 D54 1.00364 -0.00000 0.00000 0.00000 0.00001 1.00365 D55 3.09770 -0.00000 0.00000 0.00000 0.00001 3.09770 D56 -1.09495 -0.00000 0.00000 0.00000 0.00001 -1.09495 D57 -1.14036 0.00000 0.00001 0.00000 0.00001 -1.14035 D58 0.95369 0.00000 0.00001 0.00000 0.00001 0.95370 D59 3.04422 0.00000 0.00001 0.00000 0.00001 3.04424 D60 3.08026 -0.00000 0.00000 0.00000 0.00001 3.08027 D61 -1.10887 0.00000 0.00000 0.00000 0.00001 -1.10886 D62 0.98167 -0.00000 0.00000 0.00000 0.00001 0.98168 D63 2.38676 -0.00000 -0.00003 -0.00001 -0.00004 2.38672 D64 -0.78619 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D82 0.00083 -0.00000 -0.00000 0.00000 0.00000 0.00083 D83 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 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 0.01492 0.00000 0.00000 -0.00000 0.00000 0.01493 D89 3.13852 -0.00000 -0.00000 0.00000 -0.00000 3.13852 D90 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 0.00000 -0.00000 -0.00000 -0.00000 0.00592 D92 -3.13219 0.00000 0.00000 -0.00000 0.00000 -3.13219 D93 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14154 D94 0.00334 0.00000 0.00000 -0.00000 0.00000 0.00334 D95 -0.00354 0.00000 0.00000 -0.00000 0.00000 -0.00354 D96 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D98 -3.13391 -0.00000 -0.00000 0.00000 -0.00000 -3.13391 D99 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D100 0.00428 0.00000 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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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000192 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.034147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978066 7.926445 6.673656 2 9 0 -1.989260 10.819225 2.821693 3 9 0 2.367737 9.376057 -0.054751 4 8 0 1.084470 8.418408 4.470010 5 7 0 1.125839 11.197521 5.089246 6 7 0 2.143272 10.918514 5.935553 7 7 0 2.702139 12.623067 4.566769 8 7 0 -0.492350 7.381523 6.489988 9 7 0 3.769311 4.254670 11.990088 10 6 0 3.060298 11.796621 5.583583 11 6 0 1.480232 12.213060 4.284100 12 6 0 -0.101821 10.427959 5.115920 13 6 0 -0.055077 9.191362 4.179725 14 6 0 -1.351192 8.339274 4.373896 15 6 0 -1.368960 7.117939 3.443993 16 6 0 -1.478354 7.879586 5.803363 17 6 0 -2.193854 7.228679 8.034169 18 6 0 -0.874540 7.012734 7.765497 19 6 0 2.985391 4.722479 11.278607 20 6 0 0.121013 6.429808 8.682268 21 6 0 -0.114483 6.371319 10.060179 22 6 0 0.818200 5.810000 10.914149 23 6 0 2.013885 5.301829 10.397243 24 6 0 2.264421 5.361879 9.023768 25 6 0 1.322486 5.922373 8.177980 26 6 0 0.069845 9.649360 2.730011 27 6 0 1.179014 9.294911 1.966260 28 6 0 1.283477 9.734324 0.658419 29 6 0 0.320686 10.524805 0.057911 30 6 0 -0.791114 10.885659 0.808385 31 6 0 -0.892900 10.445730 2.114706 32 1 0 4.018845 11.848006 6.080814 33 1 0 0.825187 12.618345 3.526559 34 1 0 0.912726 7.973421 5.322992 35 1 0 -2.207693 8.974791 4.140691 36 1 0 -2.744121 7.002889 8.934780 37 1 0 -1.027580 6.782072 10.475293 38 1 0 0.628851 5.770764 11.980396 39 1 0 3.191701 4.967705 8.624611 40 1 0 1.511258 5.963567 7.112534 41 1 0 1.954025 8.677467 2.398987 42 1 0 0.441055 10.847313 -0.969037 43 1 0 -1.579580 11.502614 0.394532 44 1 0 -0.929750 11.081055 4.841407 45 1 0 -0.239993 10.104692 6.146909 46 1 0 -0.486838 6.499188 3.616907 47 1 0 -2.259948 6.514113 3.627461 48 1 0 -1.377250 7.427885 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917676 0.000000 3 F 8.714955 5.416648 0.000000 4 O 4.647826 4.234228 4.799722 0.000000 5 N 5.482000 3.871530 5.596494 2.847567 0.000000 6 N 5.977070 5.175307 6.189775 3.085354 1.352498 7 N 7.665635 5.320560 5.658034 4.506149 2.188581 8 N 2.551363 5.245468 7.415651 2.764382 4.375209 9 N 9.342028 12.661516 13.163251 9.005368 10.139662 10 C 7.254540 5.837925 6.174916 4.068939 2.084567 11 C 6.630345 4.014821 5.259456 3.819762 1.343568 12 C 4.117875 2.996497 5.825896 2.421319 1.449167 13 C 4.045190 2.869713 4.882103 1.407229 2.499293 14 C 2.847111 2.994432 5.875225 2.438842 3.849284 15 C 3.697786 3.804149 5.594927 2.960278 5.057061 16 C 1.734572 4.218159 7.165846 2.938746 4.277906 17 C 1.718390 6.332756 9.531526 4.986592 5.953541 18 C 2.540040 6.338231 8.789422 4.083365 5.355023 19 C 8.187416 11.551487 12.267123 7.976866 9.148349 20 C 3.984813 7.620143 9.490188 4.756669 6.053971 21 C 4.699687 8.700250 10.839820 6.072731 7.038523 22 C 6.072294 9.922803 11.637638 6.957128 7.940373 23 C 6.758201 10.190966 11.223579 6.760841 7.982646 24 C 6.291557 9.292048 9.926924 5.609934 7.129625 25 C 4.977352 7.977257 8.988790 4.476146 6.116055 26 C 5.273569 2.370001 3.620760 2.360572 3.012957 27 C 6.427564 3.618460 2.346089 2.654422 3.657293 28 C 7.590273 4.070327 1.346324 4.037259 4.668835 29 C 7.835900 3.614004 2.350049 4.948424 5.139567 30 C 6.923952 2.343795 3.605861 4.797150 4.700823 31 C 5.610591 1.356957 4.059864 3.683406 3.672653 32 H 8.042814 6.912133 6.817760 4.792430 3.126631 33 H 6.810498 3.413910 5.071260 4.312401 2.133337 34 H 4.118830 4.772486 5.744960 0.977286 3.239580 35 H 2.847527 2.278028 6.220716 3.355049 4.117368 36 H 2.453644 7.245970 10.610122 6.049461 6.881835 37 H 4.423395 8.706379 11.363924 6.572806 7.289918 38 H 6.768921 10.780691 12.683321 7.976434 8.785478 39 H 7.115222 9.734295 9.769535 5.797282 7.455011 40 H 4.919302 7.364942 7.984274 3.631987 5.624635 41 H 6.569806 4.507250 2.584573 2.261056 3.778103 42 H 8.867503 4.502982 2.590871 5.991393 6.106911 43 H 7.360173 2.554597 4.506152 5.763594 5.427036 44 H 4.183813 2.295727 6.144331 3.359272 2.073749 45 H 3.538258 3.824599 6.766961 2.722086 2.044119 46 H 4.193684 4.642451 5.468643 2.623013 5.181008 47 H 3.433610 4.388226 6.569999 3.939716 5.961097 48 H 4.592887 3.472100 4.882112 3.366822 5.264959 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445696 6.432521 0.000000 9 N 9.149219 11.237197 7.628241 0.000000 10 C 1.317532 1.358382 5.738987 9.921040 0.000000 11 C 2.200630 1.319493 5.665755 11.311857 2.087747 12 C 2.439853 3.603090 3.364721 10.017452 3.477203 13 C 3.301322 4.419123 2.967160 9.999932 4.296947 14 C 4.615467 5.900642 2.476438 10.045393 5.733920 15 C 5.743519 6.938364 3.180567 10.374771 6.788684 16 C 4.729559 6.442539 1.300663 8.885582 5.999236 17 C 6.068751 8.068026 2.302818 7.749410 7.380893 18 C 5.264123 7.382434 1.381664 6.857073 6.567288 19 C 8.224855 10.370550 6.488148 1.157403 9.081982 20 C 5.637593 7.871214 2.467401 5.383584 6.858857 21 C 6.541176 8.786084 3.729552 4.825827 7.717062 22 C 7.255284 9.500334 4.874466 3.505105 8.323555 23 C 7.174299 9.384490 5.086549 2.591374 8.151602 24 C 6.358297 8.531195 4.254267 3.505662 7.339904 25 C 5.537471 7.735864 2.876119 4.827044 6.652644 26 C 4.023102 4.375566 4.426802 11.337449 4.657940 27 C 4.395585 4.489898 5.188316 11.514808 4.783598 28 C 5.476285 5.062868 6.534251 12.830148 5.627379 29 C 6.166321 5.513966 7.205059 13.913464 6.297304 30 C 5.907585 5.417273 6.681980 13.776719 6.202076 31 C 4.903135 4.865975 5.356575 12.553430 5.430081 32 H 2.098292 2.150992 6.361428 9.624995 1.081060 33 H 3.229556 2.145928 6.159718 12.257661 3.146792 34 H 3.250084 5.039155 1.920016 8.151034 4.392816 35 H 5.092198 6.131714 3.316640 10.936962 6.147877 36 H 6.943636 8.962571 3.345271 7.701455 8.240247 37 H 6.911851 9.107068 4.065521 5.629612 8.110812 38 H 8.082878 10.306039 5.830627 3.487281 9.118229 39 H 6.613801 8.678152 4.894421 3.488337 7.476577 40 H 5.131883 7.228282 2.532313 5.640006 6.225892 41 H 4.191111 4.563630 4.939688 10.716605 4.592888 42 H 7.111679 6.237864 8.277681 14.915735 7.120284 43 H 6.701024 6.082441 7.437745 14.683333 6.967149 44 H 3.266044 3.955231 4.073779 10.944603 4.121086 45 H 2.527237 4.182726 2.756273 9.189125 3.751250 46 H 5.641280 6.969484 3.005518 9.657269 6.671790 47 H 6.641866 7.926155 3.474315 10.554174 7.748311 48 H 6.090539 6.952410 4.187084 11.338849 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390978 1.551715 0.000000 14 C 4.799089 2.544432 1.563224 0.000000 15 C 5.897790 3.918828 2.562551 1.535152 0.000000 16 C 5.462636 2.976849 2.526395 1.506938 2.481673 17 C 7.239199 4.809176 4.825270 3.916772 4.665022 18 C 6.686439 4.391026 4.275008 3.672854 4.350966 19 C 10.358448 8.947742 8.922415 8.919764 9.277918 20 C 7.391710 5.362248 5.284891 4.937157 5.489359 21 C 8.368522 6.395482 6.521956 6.142973 6.775328 22 C 9.240943 7.469367 7.586085 7.340191 7.892883 23 C 9.242317 7.658054 7.620144 7.538602 7.942894 24 C 8.367681 6.821696 6.596193 6.599912 6.886152 25 C 7.399995 5.630734 5.345092 5.240326 5.575293 26 C 3.313147 2.515601 1.525463 2.537327 2.998003 27 C 3.738811 3.583950 2.536362 3.621034 3.662658 28 C 4.396408 4.719057 3.806065 4.763655 4.651915 29 C 4.696321 5.076550 4.348405 5.118540 5.091875 30 C 4.359083 4.386283 3.844260 4.417085 4.634226 31 C 3.668989 3.103773 2.557281 3.122679 3.614945 32 H 3.131453 4.464016 5.221947 6.637926 7.639030 33 H 1.080374 2.860630 3.598015 4.874942 5.922463 34 H 4.401807 2.664008 1.930565 2.481925 3.077104 35 H 4.909964 2.738150 2.163835 1.091724 2.153313 36 H 8.162100 5.770316 5.884803 4.952559 5.661540 37 H 8.609044 6.547701 6.810625 6.305287 7.047590 38 H 10.072785 8.327326 8.545098 8.269018 8.869966 39 H 8.617676 7.278225 6.938145 7.076293 7.229241 40 H 6.859823 5.149688 4.633944 4.619280 4.804834 41 H 4.034669 3.830464 2.733425 3.865113 3.816594 42 H 5.526355 6.123502 5.431213 6.168415 6.054686 43 H 4.999593 5.062625 4.689743 5.088637 5.344993 44 H 2.720303 1.089660 2.184906 2.813102 4.225157 45 H 3.297643 1.089280 2.176736 2.737708 4.183421 46 H 6.079708 4.222620 2.784058 2.169344 1.091279 47 H 6.848221 4.710756 3.511996 2.171224 1.091846 48 H 5.883999 4.244485 2.834335 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605451 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717573 3.027138 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433971 2.792210 24 C 5.542402 4.933605 3.763196 2.452127 2.418945 25 C 4.161032 3.753899 2.487157 3.717376 1.398333 26 C 3.869692 6.254448 5.761924 10.288491 6.767384 27 C 4.877305 7.243278 6.561749 10.530429 7.377868 28 C 6.126844 8.530638 7.910413 11.866065 8.755187 29 C 6.576014 8.989331 8.553952 12.910138 9.549263 30 C 5.870144 8.219073 7.962909 12.722906 9.093109 31 C 4.531450 6.861628 6.611900 11.479277 7.764568 32 H 6.785612 7.984448 7.082600 8.880214 7.163625 33 H 5.739859 7.647331 7.230528 11.274105 8.085493 34 H 2.440660 4.189983 3.175384 7.094640 3.780778 35 H 2.120351 4.267115 4.331994 9.797965 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820234 2.742031 2.723898 4.581613 2.158308 38 H 6.858802 5.066150 4.644141 2.672956 3.401453 39 H 6.184489 5.870675 4.631904 2.673274 3.401499 40 H 3.784553 4.022161 2.686847 4.590155 2.148075 41 H 4.899757 7.145570 6.290591 9.775137 6.920370 42 H 7.639172 10.054600 9.629479 13.928102 10.619062 43 H 6.510917 8.775416 8.659517 13.611476 9.864682 44 H 3.387584 5.160668 5.010447 9.858872 6.122941 45 H 2.569564 3.956107 3.547207 8.105902 4.479190 46 H 2.769330 4.791478 4.198194 8.597367 5.102174 47 H 2.685136 4.464756 4.392188 9.447940 5.588126 48 H 3.436933 5.698758 5.407204 10.257759 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031867 9.070878 9.025893 7.925278 6.718623 27 C 8.702416 9.609345 9.366065 8.152010 7.069657 28 C 10.082519 10.990760 10.724980 9.489973 8.430675 29 C 10.839105 11.846300 11.706758 10.527132 9.387306 30 C 10.316627 11.422727 11.445234 10.360548 9.133041 31 C 8.963107 10.091979 10.173963 9.140533 7.882384 32 H 7.931825 8.370351 8.093445 7.335449 6.839706 33 H 9.088263 10.046398 10.106964 9.216670 8.168174 34 H 5.105177 5.995862 5.839347 4.726836 3.539160 35 H 6.797053 8.065461 8.393855 7.543034 6.170828 36 H 2.929231 4.246294 5.260325 5.271273 4.275225 37 H 1.083874 2.131765 3.383448 3.867964 3.396990 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263832 9.056514 8.681625 7.414661 6.433206 42 H 11.915820 12.912276 12.744352 11.544297 10.425923 43 H 11.040899 12.199080 12.305160 11.267151 10.007155 44 H 7.076853 8.229067 8.540008 7.771991 6.543491 45 H 5.409946 6.503132 6.797999 6.086270 4.904934 46 H 6.455289 7.444988 7.325315 6.172280 4.940623 47 H 6.782571 7.941448 8.097235 7.135663 5.821616 48 H 7.837337 8.942412 8.944938 7.838008 6.554868 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626412 5.613598 6.430571 7.190452 7.201411 33 H 3.165423 3.688488 4.093144 4.082763 3.605981 34 H 3.200432 3.617305 4.999647 5.880574 5.636123 35 H 2.762651 4.037377 4.989126 5.046221 4.094189 36 H 7.308992 8.318931 9.601064 10.029743 9.215663 37 H 8.331570 9.142595 10.508462 11.151131 10.504497 38 H 10.046174 10.630390 12.013555 12.839063 12.369005 39 H 8.149244 8.192023 9.477457 10.607188 10.581984 40 H 5.905019 6.139412 7.478375 8.484697 8.322873 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905874 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987940 4.920309 4.975424 4.040133 45 H 3.460999 4.488558 5.708034 6.129173 5.423420 46 H 3.319648 3.649077 4.727872 5.433613 5.217424 47 H 4.007883 4.724287 5.633900 5.957098 5.405098 48 H 2.671972 3.194752 3.927387 4.236592 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466963 0.000000 33 H 3.108924 4.161381 0.000000 34 H 4.434601 5.023413 4.980980 0.000000 35 H 2.827889 7.126655 4.780273 3.483904 0.000000 36 H 7.860889 8.795338 8.574507 5.230628 5.211472 37 H 9.129071 8.392945 9.261735 5.632966 6.806457 38 H 11.022833 9.123047 10.880959 7.018070 8.931558 39 H 9.437774 7.381978 9.493304 5.012858 8.081814 40 H 7.130782 6.479125 7.590520 2.756849 5.632932 41 H 3.363414 5.279360 4.251614 3.182733 4.521265 42 H 3.383811 7.968837 4.847112 6.933351 6.052399 43 H 2.132495 7.987206 4.103335 6.554122 4.562689 44 H 2.799981 5.158773 2.678040 3.644726 2.561345 45 H 4.098933 4.602304 3.784085 2.559281 3.028767 46 H 4.242250 7.414975 6.258886 2.653840 3.060114 47 H 4.428867 8.596080 6.840314 3.882044 2.514174 48 H 3.069542 7.887985 5.750290 3.754821 2.473949 36 37 38 39 40 36 H 0.000000 37 H 2.316992 0.000000 38 H 4.708592 2.455981 0.000000 39 H 6.282687 4.951695 4.298186 0.000000 40 H 4.744367 4.292295 4.950948 2.470223 0.000000 41 H 8.221519 8.815283 10.099921 7.352045 5.456998 42 H 11.091011 12.233387 13.910227 11.583347 9.503058 43 H 9.723144 11.144953 13.113486 11.541419 9.239366 44 H 6.056325 7.087418 9.032916 8.286859 6.107800 45 H 4.864572 5.513166 7.318975 6.656137 4.598721 46 H 5.799035 6.885483 8.468961 6.399546 4.061858 47 H 5.351725 6.962997 8.869568 7.555353 5.164381 48 H 6.691922 8.110867 9.929640 8.105658 5.719875 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478707 5.974530 4.513834 0.000000 45 H 4.571390 7.186933 6.069475 1.770137 0.000000 46 H 3.490851 6.387336 6.050790 4.763304 4.411519 47 H 4.893549 6.870214 5.983300 4.909180 4.829089 48 H 3.557927 5.131659 4.545020 4.417850 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299130 0.0724515 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517869131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= -0.000019 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000018 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2270 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2632 497. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000563 0.000000139 2 9 0.000000337 0.000001113 0.000000666 3 9 -0.000000447 0.000000439 -0.000000006 4 8 -0.000000243 -0.000000013 -0.000000101 5 7 0.000000805 -0.000000285 0.000000509 6 7 0.000000662 -0.000000637 -0.000000078 7 7 0.000001044 -0.000000476 0.000000507 8 7 -0.000000152 0.000000076 -0.000000094 9 7 -0.000000471 -0.000002066 -0.000001134 10 6 0.000000950 -0.000000779 0.000000380 11 6 0.000000828 -0.000000009 0.000000540 12 6 0.000000534 0.000000286 0.000000412 13 6 0.000000097 0.000000290 0.000000109 14 6 -0.000000198 0.000000617 0.000000113 15 6 -0.000000599 0.000000778 -0.000000070 16 6 -0.000000301 0.000000479 0.000000093 17 6 -0.000000030 0.000000282 0.000000086 18 6 -0.000000126 -0.000000079 -0.000000182 19 6 -0.000000374 -0.000001825 -0.000000890 20 6 -0.000000207 -0.000000517 -0.000000343 21 6 -0.000000117 -0.000000737 -0.000000369 22 6 -0.000000174 -0.000001016 -0.000000525 23 6 -0.000000320 -0.000001328 -0.000000810 24 6 -0.000000490 -0.000001229 -0.000000740 25 6 -0.000000518 -0.000000681 -0.000000553 26 6 0.000000064 0.000000535 0.000000273 27 6 -0.000000254 0.000000389 0.000000122 28 6 -0.000000009 0.000000526 -0.000000020 29 6 -0.000000055 0.000000974 0.000000397 30 6 0.000000100 0.000001153 0.000000573 31 6 0.000000183 0.000000914 0.000000480 32 1 0.000001007 -0.000001137 0.000000189 33 1 0.000000884 0.000000204 0.000000666 34 1 -0.000000082 -0.000000137 -0.000000124 35 1 0.000000006 0.000000985 0.000000392 36 1 -0.000000050 0.000000253 0.000000058 37 1 0.000000082 -0.000000475 -0.000000170 38 1 -0.000000025 -0.000001199 -0.000000504 39 1 -0.000000660 -0.000001368 -0.000000932 40 1 -0.000000564 -0.000000648 -0.000000593 41 1 -0.000000264 0.000000063 -0.000000148 42 1 -0.000000038 0.000001117 0.000000384 43 1 0.000000301 0.000001435 0.000000729 44 1 0.000000645 0.000000441 0.000000563 45 1 0.000000516 0.000000072 0.000000345 46 1 -0.000000803 0.000000582 -0.000000304 47 1 -0.000000770 0.000001031 -0.000000050 48 1 -0.000000659 0.000001044 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 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 0.000000300 RMS 0.000000068 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.86D-11 DEPred=-4.03D-11 R= 7.10D-01 Trust test= 7.10D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.16863112D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14202 0.00000 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2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 -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 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.988711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978081 7.926405 6.673637 2 9 0 -1.989248 10.819238 2.821710 3 9 0 2.367736 9.376065 -0.054750 4 8 0 1.084462 8.418377 4.469997 5 7 0 1.125852 11.197493 5.089250 6 7 0 2.143302 10.918465 5.935528 7 7 0 2.702133 12.623065 4.566787 8 7 0 -0.492359 7.381510 6.489979 9 7 0 3.769332 4.254748 11.990106 10 6 0 3.060316 11.796589 5.583569 11 6 0 1.480223 12.213061 4.284130 12 6 0 -0.101809 10.427933 5.115931 13 6 0 -0.055079 9.191344 4.179724 14 6 0 -1.351201 8.339265 4.373888 15 6 0 -1.368982 7.117941 3.443973 16 6 0 -1.478365 7.879565 5.803351 17 6 0 -2.193867 7.228646 8.034153 18 6 0 -0.874549 7.012716 7.765485 19 6 0 2.985406 4.722538 11.278619 20 6 0 0.121008 6.429806 8.682262 21 6 0 -0.114483 6.371338 10.060175 22 6 0 0.818206 5.810040 10.914151 23 6 0 2.013892 5.301866 10.397248 24 6 0 2.264422 5.361893 9.023772 25 6 0 1.322481 5.922369 8.177978 26 6 0 0.069846 9.649356 2.730015 27 6 0 1.179011 9.294905 1.966260 28 6 0 1.283479 9.734333 0.658424 29 6 0 0.320695 10.524831 0.057925 30 6 0 -0.791101 10.885686 0.808403 31 6 0 -0.892892 10.445742 2.114719 32 1 0 4.018873 11.847962 6.080782 33 1 0 0.825160 12.618366 3.526614 34 1 0 0.912720 7.973390 5.322980 35 1 0 -2.207697 8.974792 4.140691 36 1 0 -2.744134 7.002850 8.934761 37 1 0 -1.027580 6.782095 10.475285 38 1 0 0.628863 5.770822 11.980399 39 1 0 3.191702 4.967716 8.624617 40 1 0 1.511249 5.963546 7.112531 41 1 0 1.954017 8.677449 2.398979 42 1 0 0.441068 10.847350 -0.969019 43 1 0 -1.579562 11.502653 0.394557 44 1 0 -0.929739 11.081033 4.841431 45 1 0 -0.239972 10.104658 6.146918 46 1 0 -0.486865 6.499180 3.616876 47 1 0 -2.259975 6.514119 3.627437 48 1 0 -1.377273 7.427899 2.397725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917684 0.000000 3 F 8.714956 5.416649 0.000000 4 O 4.647830 4.234228 4.799719 0.000000 5 N 5.482022 3.871519 5.596482 2.847573 0.000000 6 N 5.977106 5.175295 6.189734 3.085347 1.352497 7 N 7.665655 5.320540 5.658042 4.506177 2.188581 8 N 2.551363 5.245460 7.415650 2.764378 4.375200 9 N 9.342029 12.661488 13.163242 9.005352 10.139602 10 C 7.254572 5.837909 6.174888 4.068950 2.084567 11 C 6.630358 4.014803 5.259478 3.819791 1.343569 12 C 4.117892 2.996497 5.825892 2.421319 1.449167 13 C 4.045197 2.869713 4.882102 1.407228 2.499294 14 C 2.847111 2.994433 5.875226 2.438842 3.849286 15 C 3.697776 3.804149 5.594930 2.960279 5.057062 16 C 1.734572 4.218159 7.165847 2.938747 4.277912 17 C 1.718390 6.332755 9.531526 4.986593 5.953548 18 C 2.540040 6.338223 8.789420 4.083362 5.355016 19 C 8.187417 11.551461 12.267115 7.976850 9.148294 20 C 3.984813 7.620129 9.490185 4.756662 6.053948 21 C 4.699688 8.700226 10.839811 6.072720 7.038487 22 C 6.072294 9.922775 11.637628 6.957114 7.940326 23 C 6.758201 10.190943 11.223573 6.760827 7.982599 24 C 6.291557 9.292034 9.926924 5.609925 7.129589 25 C 4.977352 7.977248 8.988793 4.476140 6.116032 26 C 5.273573 2.370001 3.620760 2.360571 3.012949 27 C 6.427566 3.618461 2.346089 2.654420 3.657285 28 C 7.590276 4.070328 1.346323 4.037257 4.668822 29 C 7.835904 3.614004 2.350049 4.948421 5.139550 30 C 6.923958 2.343796 3.605862 4.797148 4.700807 31 C 5.610597 1.356958 4.059864 3.683405 3.672640 32 H 8.042851 6.912116 6.817719 4.792436 3.126630 33 H 6.810499 3.413890 5.071314 4.312437 2.133336 34 H 4.118836 4.772486 5.744959 0.977286 3.239583 35 H 2.847529 2.278029 6.220718 3.355049 4.117367 36 H 2.453644 7.245969 10.610122 6.049462 6.881844 37 H 4.423395 8.706350 11.363912 6.572794 7.289882 38 H 6.768922 10.780658 12.683307 7.976418 8.785425 39 H 7.115222 9.734284 9.769538 5.797274 7.454977 40 H 4.919301 7.364942 7.984283 3.631986 5.624625 41 H 6.569806 4.507250 2.584573 2.261053 3.778099 42 H 8.867507 4.502982 2.590871 5.991391 6.106893 43 H 7.360180 2.554598 4.506152 5.763593 5.427018 44 H 4.183822 2.295728 6.144335 3.359273 2.073748 45 H 3.538285 3.824605 6.766955 2.722083 2.044120 46 H 4.193675 4.642450 5.468642 2.623014 5.181011 47 H 3.433593 4.388227 6.570003 3.939716 5.961099 48 H 4.592877 3.472098 4.882118 3.366824 5.264958 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445692 6.432523 0.000000 9 N 9.149154 11.237140 7.628241 0.000000 10 C 1.317533 1.358382 5.738990 9.920977 0.000000 11 C 2.200629 1.319493 5.665752 11.311801 2.087747 12 C 2.439853 3.603090 3.364704 10.017397 3.477203 13 C 3.301314 4.419135 2.967152 9.999909 4.296949 14 C 4.615468 5.900650 2.476438 10.045393 5.733926 15 C 5.743516 6.938378 3.180580 10.374803 6.788689 16 C 4.729573 6.442550 1.300663 8.885582 5.999251 17 C 6.068775 8.068036 2.302818 7.749411 7.380915 18 C 5.264128 7.382434 1.381664 6.857073 6.567295 19 C 8.224797 10.370500 6.488147 1.157403 9.081928 20 C 5.637578 7.871201 2.467400 5.383585 6.858848 21 C 6.541152 8.786053 3.729549 4.825828 7.717040 22 C 7.255245 9.500291 4.874464 3.505104 8.323517 23 C 7.174252 9.384451 5.086548 2.591375 8.151561 24 C 6.358256 8.531174 4.254268 3.505662 7.339875 25 C 5.537446 7.735856 2.876122 4.827045 6.652631 26 C 4.023080 4.375570 4.426797 11.337428 4.657927 27 C 4.395554 4.489910 5.188313 11.514792 4.783582 28 C 5.476248 5.062871 6.534249 12.830134 5.627353 29 C 6.166284 5.513953 7.205057 13.913446 6.297272 30 C 5.907555 5.417253 6.681976 13.776697 6.202046 31 C 4.903113 4.865961 5.356570 12.553406 5.430060 32 H 2.098292 2.150992 6.361435 9.624930 1.081060 33 H 3.229555 2.145929 6.159712 12.257608 3.146792 34 H 3.250079 5.039177 1.920014 8.151018 4.392827 35 H 5.092200 6.131712 3.316638 10.936956 6.147878 36 H 6.943664 8.962580 3.345271 7.701458 8.240271 37 H 6.911834 9.107032 4.065517 5.629613 8.110791 38 H 8.082835 10.305985 5.830623 3.487280 9.118183 39 H 6.613755 8.678135 4.894424 3.488337 7.476546 40 H 5.131867 7.228293 2.532318 5.640006 6.225892 41 H 4.191081 4.563656 4.939685 10.716593 4.592879 42 H 7.111640 6.237847 8.277679 14.915719 7.120247 43 H 6.700996 6.082413 7.437742 14.683309 6.967116 44 H 3.266046 3.955223 4.073756 10.944542 4.121084 45 H 2.527244 4.182723 2.756252 9.189060 3.751253 46 H 5.641277 6.969505 3.005537 9.657312 6.671800 47 H 6.641867 7.926166 3.474331 10.554219 7.748318 48 H 6.090530 6.952420 4.187095 11.338881 6.994802 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390993 1.551715 0.000000 14 C 4.799096 2.544434 1.563224 0.000000 15 C 5.897804 3.918829 2.562552 1.535152 0.000000 16 C 5.462643 2.976849 2.526395 1.506938 2.481674 17 C 7.239200 4.809175 4.825269 3.916772 4.665024 18 C 6.686432 4.391010 4.275001 3.672855 4.350978 19 C 10.358398 8.947690 8.922393 8.919764 9.277949 20 C 7.391690 5.362218 5.284879 4.937157 5.489378 21 C 8.368484 6.395442 6.521937 6.142969 6.775346 22 C 9.240895 7.469319 7.586063 7.340188 7.892906 23 C 9.242275 7.658007 7.620124 7.538602 7.942922 24 C 8.367657 6.821659 6.596179 6.599916 6.886181 25 C 7.399983 5.630705 5.345082 5.240331 5.575318 26 C 3.313159 2.515600 1.525463 2.537327 2.998004 27 C 3.738835 3.583947 2.536361 3.621035 3.662660 28 C 4.396424 4.719054 3.806064 4.763656 4.651918 29 C 4.696321 5.076546 4.348404 5.118542 5.091878 30 C 4.359073 4.386281 3.844259 4.417086 4.634229 31 C 3.668983 3.103772 2.557281 3.122680 3.614946 32 H 3.131453 4.464016 5.221947 6.637932 7.639034 33 H 1.080374 2.860628 3.598035 4.874948 5.922479 34 H 4.401827 2.664004 1.930565 2.481930 3.077113 35 H 4.909961 2.738152 2.163835 1.091724 2.153313 36 H 8.162100 5.770316 5.884803 4.952559 5.661542 37 H 8.609000 6.547661 6.810604 6.305280 7.047603 38 H 10.072727 8.327274 8.545073 8.269013 8.869988 39 H 8.617657 7.278191 6.938133 7.076299 7.229272 40 H 6.859830 5.149672 4.633942 4.619289 4.804860 41 H 4.034703 3.830462 2.733424 3.865113 3.816595 42 H 5.526353 6.123499 5.431212 6.168417 6.054689 43 H 4.999574 5.062623 4.689743 5.088639 5.344996 44 H 2.720292 1.089660 2.184906 2.813098 4.225154 45 H 3.297638 1.089280 2.176736 2.737714 4.183427 46 H 6.079729 4.222621 2.784058 2.169344 1.091279 47 H 6.848231 4.710757 3.511996 2.171224 1.091846 48 H 5.884011 4.244486 2.834335 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500934 3.716512 1.399113 22 C 5.973060 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196339 4.265710 1.433971 2.792211 24 C 5.542404 4.933604 3.763196 2.452128 2.418945 25 C 4.161034 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761919 10.288472 6.767375 27 C 4.877305 7.243277 6.561746 10.530415 7.377862 28 C 6.126845 8.530638 7.910411 11.866052 8.755182 29 C 6.576015 8.989331 8.553949 12.910123 9.549256 30 C 5.870145 8.219073 7.962904 12.722886 9.093100 31 C 4.531451 6.861628 6.611895 11.479256 7.764557 32 H 6.785629 7.984477 7.082613 8.880160 7.163621 33 H 5.739860 7.647320 7.230515 11.274056 8.085469 34 H 2.440665 4.189986 3.175383 7.094625 3.780772 35 H 2.120350 4.267114 4.331992 9.797959 5.703129 36 H 3.489489 1.079293 2.205142 6.597054 2.932776 37 H 4.820230 2.742035 2.723898 4.581613 2.158308 38 H 6.858799 5.066154 4.644142 2.672955 3.401453 39 H 6.184491 5.870673 4.631904 2.673275 3.401499 40 H 3.784557 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290589 9.775126 6.920366 42 H 7.639173 10.054601 9.629476 13.928087 10.619056 43 H 6.510919 8.775417 8.659513 13.611455 9.864673 44 H 3.387577 5.160657 5.010423 9.858814 6.122905 45 H 2.569571 3.956110 3.547189 8.105840 4.479153 46 H 2.769334 4.791483 4.198211 8.597408 5.102201 47 H 2.685137 4.464758 4.392203 9.447982 5.588152 48 H 3.436934 5.698759 5.407213 10.257789 6.537312 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384469 0.000000 26 C 8.031851 9.070858 9.025877 7.925268 6.718618 27 C 8.702404 9.609330 9.366054 8.152004 7.069656 28 C 10.082508 10.990746 10.724970 9.489970 8.430675 29 C 10.839091 11.846283 11.706745 10.527127 9.387305 30 C 10.316610 11.422705 11.445217 10.360540 9.133038 31 C 8.963088 10.091956 10.173944 9.140522 7.882378 32 H 7.931810 8.370318 8.093405 7.335420 6.839694 33 H 9.088218 10.046345 10.106922 9.216649 8.168163 34 H 5.105167 5.995849 5.839334 4.726825 3.539153 35 H 6.797044 8.065451 8.393850 7.543034 6.170829 36 H 2.929237 4.246299 5.260326 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868136 39 H 3.868054 3.403668 2.154324 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263822 9.056503 8.681616 7.414657 6.433205 42 H 11.915806 12.912260 12.744340 11.544294 10.425923 43 H 11.040880 12.199057 12.305142 11.267142 10.007151 44 H 7.076805 8.229011 8.539956 7.771950 6.543459 45 H 5.409899 6.503076 6.797943 6.086222 4.904896 46 H 6.455317 7.445022 7.325353 6.172319 4.940657 47 H 6.782598 7.941481 8.097274 7.135700 5.821647 48 H 7.837353 8.942433 8.944965 7.838037 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626395 5.613573 6.430535 7.190410 7.201376 33 H 3.165452 3.688537 4.093191 4.082790 3.605989 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762652 4.037378 4.989128 5.046223 4.094191 36 H 7.308992 8.318930 9.601064 10.029743 9.215663 37 H 8.331551 9.142580 10.508447 11.151112 10.504475 38 H 10.046150 10.630372 12.013537 12.839040 12.368978 39 H 8.149237 8.192021 9.477457 10.607187 10.581979 40 H 5.905022 6.139417 7.478383 8.484704 8.322879 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083322 44 H 2.739881 3.987943 4.920313 4.975427 4.040136 45 H 3.460999 4.488554 5.708030 6.129170 5.423421 46 H 3.319647 3.649076 4.727872 5.433613 5.217424 47 H 4.007885 4.724289 5.633904 5.957103 5.405103 48 H 2.671974 3.194756 3.927392 4.236596 3.850433 31 32 33 34 35 31 C 0.000000 32 H 6.466939 0.000000 33 H 3.108930 4.161381 0.000000 34 H 4.434602 5.023421 4.981003 0.000000 35 H 2.827891 7.126657 4.780266 3.483908 0.000000 36 H 7.860889 8.795372 8.574493 5.230630 5.211471 37 H 9.129047 8.392934 9.261680 5.632956 6.806444 38 H 11.022806 9.123008 10.880894 7.018056 8.931546 39 H 9.437766 7.381943 9.493292 5.012847 8.081816 40 H 7.130785 6.479123 7.590530 2.756846 5.632938 41 H 3.363414 5.279342 4.251670 3.182732 4.521265 42 H 3.383811 7.968789 4.847137 6.933351 6.052401 43 H 2.132496 7.987169 4.103326 6.554123 4.562692 44 H 2.799984 5.158772 2.678023 3.644721 2.561341 45 H 4.098935 4.602308 3.784075 2.559272 3.028776 46 H 4.242249 7.414983 6.258912 2.653851 3.060114 47 H 4.428869 8.596087 6.840325 3.882052 2.514174 48 H 3.069543 7.887982 5.750309 3.754830 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317003 0.000000 38 H 4.708600 2.455982 0.000000 39 H 6.282684 4.951695 4.298185 0.000000 40 H 4.744361 4.292294 4.950948 2.470223 0.000000 41 H 8.221518 8.815271 10.099907 7.352044 5.457003 42 H 11.091012 12.233369 13.910206 11.583347 9.503067 43 H 9.723145 11.144929 13.113458 11.541415 9.239372 44 H 6.056316 7.087366 9.032854 8.286822 6.107782 45 H 4.864577 5.513122 7.318914 6.656091 4.598695 46 H 5.799039 6.885506 8.468995 6.399587 4.061892 47 H 5.351725 6.963019 8.869603 7.555392 5.164411 48 H 6.691922 8.110877 9.929659 8.105691 5.719903 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478709 5.974533 4.513837 0.000000 45 H 4.571385 7.186930 6.069477 1.770137 0.000000 46 H 3.490850 6.387336 6.050791 4.763302 4.411523 47 H 4.893550 6.870220 5.983306 4.909176 4.829095 48 H 3.557931 5.131664 4.545022 4.417848 4.744991 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724518 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4526859628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000056 -0.000011 0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2450 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 79. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000037 0.000000760 0.000000390 2 9 0.000000391 0.000001118 0.000000641 3 9 -0.000000149 0.000000346 -0.000000236 4 8 0.000000006 -0.000000365 0.000000020 5 7 0.000000352 0.000000281 0.000000195 6 7 0.000000870 -0.000000422 0.000000785 7 7 0.000000997 -0.000000424 0.000000462 8 7 -0.000000238 0.000000132 -0.000000167 9 7 -0.000000667 -0.000002056 -0.000001291 10 6 0.000001018 -0.000000944 0.000000104 11 6 0.000000938 -0.000000484 0.000000388 12 6 0.000000433 -0.000000121 0.000000308 13 6 -0.000000034 0.000000497 0.000000284 14 6 -0.000000088 0.000000605 0.000000157 15 6 -0.000000773 0.000000935 -0.000000082 16 6 0.000000100 0.000000434 0.000000026 17 6 -0.000000155 0.000000310 0.000000050 18 6 -0.000000278 -0.000000146 0.000000036 19 6 0.000000057 -0.000002000 -0.000000569 20 6 -0.000000241 -0.000000487 -0.000000312 21 6 -0.000000125 -0.000000549 -0.000000381 22 6 -0.000000381 -0.000001093 -0.000000451 23 6 -0.000000591 -0.000001255 -0.000000740 24 6 -0.000000493 -0.000001028 -0.000001192 25 6 -0.000000326 -0.000000842 -0.000000614 26 6 0.000000009 0.000000552 0.000000116 27 6 -0.000000013 0.000000385 -0.000000093 28 6 -0.000000602 0.000000699 0.000000457 29 6 0.000000036 0.000000939 0.000000231 30 6 0.000000245 0.000001092 0.000000473 31 6 0.000000126 0.000000871 0.000000494 32 1 0.000000969 -0.000001089 0.000000208 33 1 0.000001034 0.000000250 0.000000695 34 1 -0.000000256 0.000000069 -0.000000252 35 1 0.000000027 0.000001004 0.000000361 36 1 -0.000000004 0.000000191 0.000000082 37 1 0.000000058 -0.000000554 -0.000000140 38 1 -0.000000071 -0.000001277 -0.000000483 39 1 -0.000000567 -0.000001394 -0.000000945 40 1 -0.000000480 -0.000000618 -0.000000545 41 1 -0.000000343 0.000000177 -0.000000149 42 1 -0.000000084 0.000001092 0.000000433 43 1 0.000000213 0.000001415 0.000000742 44 1 0.000000657 0.000000464 0.000000581 45 1 0.000000475 0.000000023 0.000000312 46 1 -0.000000681 0.000000529 -0.000000251 47 1 -0.000000709 0.000001041 -0.000000082 48 1 -0.000000624 0.000000938 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 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 0.000000410 RMS 0.000000121 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 6.37D-12 DEPred=-2.99D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.30043995D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234573D-03 Quartic linear search produced a step of -0.50965. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 -0.00000 0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 -0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64246 0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 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1.89646 A21 1.91523 0.00000 -0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 -0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 -0.00000 0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 -0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 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-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 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 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 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.730891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926416 6.673646 2 9 0 -1.989255 10.819229 2.821697 3 9 0 2.367740 9.376058 -0.054747 4 8 0 1.084465 8.418395 4.470008 5 7 0 1.125845 11.197510 5.089247 6 7 0 2.143282 10.918496 5.935546 7 7 0 2.702141 12.623064 4.566778 8 7 0 -0.492354 7.381523 6.489987 9 7 0 3.769325 4.254705 11.990093 10 6 0 3.060306 11.796607 5.583581 11 6 0 1.480233 12.213059 4.284110 12 6 0 -0.101817 10.427951 5.115924 13 6 0 -0.055079 9.191355 4.179726 14 6 0 -1.351198 8.339274 4.373894 15 6 0 -1.368977 7.117946 3.443984 16 6 0 -1.478360 7.879578 5.803360 17 6 0 -2.193862 7.228654 8.034161 18 6 0 -0.874544 7.012726 7.765492 19 6 0 2.985401 4.722505 11.278610 20 6 0 0.121011 6.429808 8.682265 21 6 0 -0.114481 6.371328 10.060177 22 6 0 0.818205 5.810018 10.914149 23 6 0 2.013891 5.301846 10.397243 24 6 0 2.264423 5.361887 9.023768 25 6 0 1.322484 5.922373 8.177978 26 6 0 0.069846 9.649357 2.730014 27 6 0 1.179014 9.294907 1.966263 28 6 0 1.283481 9.734325 0.658424 29 6 0 0.320693 10.524812 0.057917 30 6 0 -0.791107 10.885666 0.808390 31 6 0 -0.892896 10.445732 2.114710 32 1 0 4.018855 11.847987 6.080808 33 1 0 0.825184 12.618351 3.526576 34 1 0 0.912721 7.973413 5.322993 35 1 0 -2.207696 8.974798 4.140696 36 1 0 -2.744130 7.002854 8.934768 37 1 0 -1.027578 6.782082 10.475290 38 1 0 0.628860 5.770790 11.980397 39 1 0 3.191703 4.967712 8.624611 40 1 0 1.511254 5.963559 7.112532 41 1 0 1.954023 8.677460 2.398988 42 1 0 0.441064 10.847323 -0.969030 43 1 0 -1.579570 11.502625 0.394538 44 1 0 -0.929745 11.081050 4.841413 45 1 0 -0.239987 10.104684 6.146912 46 1 0 -0.486857 6.499191 3.616887 47 1 0 -2.259966 6.514121 3.627455 48 1 0 -1.377274 7.427899 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917687 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647828 4.234228 4.799721 0.000000 5 N 5.482021 3.871528 5.596487 2.847569 0.000000 6 N 5.977093 5.175305 6.189758 3.085353 1.352498 7 N 7.665655 5.320557 5.658035 4.506160 2.188581 8 N 2.551363 5.245463 7.415649 2.764376 4.375203 9 N 9.342028 12.661505 13.163239 9.005358 10.139635 10 C 7.254563 5.837923 6.174905 4.068945 2.084568 11 C 6.630363 4.014819 5.259460 3.819773 1.343568 12 C 4.117894 2.996498 5.825892 2.421319 1.449167 13 C 4.045197 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994430 5.875227 2.438842 3.849284 15 C 3.697775 3.804140 5.594930 2.960282 5.057062 16 C 1.734572 4.218160 7.165846 2.938745 4.277910 17 C 1.718390 6.332762 9.531526 4.986591 5.953553 18 C 2.540040 6.338230 8.789419 4.083361 5.355023 19 C 8.187417 11.551477 12.267112 7.976855 9.148325 20 C 3.984813 7.620138 9.490182 4.756662 6.053962 21 C 4.699688 8.700242 10.839812 6.072722 7.038508 22 C 6.072294 9.922793 11.637628 6.957118 7.940353 23 C 6.758201 10.190957 11.223569 6.760831 7.982625 24 C 6.291556 9.292042 9.926916 5.609926 7.129608 25 C 4.977351 7.977253 8.988785 4.476139 6.116045 26 C 5.273575 2.370001 3.620760 2.360572 3.012954 27 C 6.427568 3.618460 2.346089 2.654421 3.657288 28 C 7.590277 4.070328 1.346323 4.037258 4.668828 29 C 7.835906 3.614004 2.350049 4.948423 5.139560 30 C 6.923960 2.343796 3.605861 4.797149 4.700818 31 C 5.610600 1.356957 4.059864 3.683406 3.672649 32 H 8.042837 6.912130 6.817745 4.792434 3.126631 33 H 6.810513 3.413907 5.071274 4.312414 2.133336 34 H 4.118832 4.772485 5.744961 0.977286 3.239578 35 H 2.847529 2.278026 6.220721 3.355049 4.117365 36 H 2.453644 7.245977 10.610122 6.049461 6.881851 37 H 4.423397 8.706369 11.363915 6.572797 7.289904 38 H 6.768923 10.780679 12.683310 7.976424 8.785456 39 H 7.115221 9.734289 9.769528 5.797275 7.454995 40 H 4.919300 7.364941 7.984272 3.631983 5.624630 41 H 6.569808 4.507250 2.584573 2.261055 3.778098 42 H 8.867509 4.502982 2.590871 5.991392 6.106904 43 H 7.360182 2.554598 4.506152 5.763594 5.427030 44 H 4.183833 2.295728 6.144329 3.359273 2.073749 45 H 3.538281 3.824601 6.766957 2.722086 2.044119 46 H 4.193676 4.642441 5.468637 2.623016 5.181009 47 H 3.433590 4.388221 6.570005 3.939717 5.961098 48 H 4.592875 3.472086 4.882123 3.366831 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445690 6.432518 0.000000 9 N 9.149189 11.237167 7.628241 0.000000 10 C 1.317533 1.358382 5.738983 9.921008 0.000000 11 C 2.200629 1.319493 5.665751 11.311831 2.087747 12 C 2.439853 3.603090 3.364713 10.017430 3.477203 13 C 3.301320 4.419128 2.967155 9.999921 4.296949 14 C 4.615467 5.900646 2.476438 10.045394 5.733922 15 C 5.743520 6.938371 3.180577 10.374790 6.788689 16 C 4.729565 6.442545 1.300663 8.885582 5.999242 17 C 6.068767 8.068039 2.302818 7.749411 7.380909 18 C 5.264125 7.382435 1.381664 6.857073 6.567290 19 C 8.224827 10.370523 6.488148 1.157403 9.081953 20 C 5.637585 7.871206 2.467400 5.383585 6.858850 21 C 6.541163 8.786069 3.729550 4.825828 7.717049 22 C 7.255264 9.500312 4.874465 3.505105 8.323534 23 C 7.174276 9.384469 5.086548 2.591375 8.151580 24 C 6.358277 8.531181 4.254268 3.505662 7.339887 25 C 5.537459 7.735857 2.876121 4.827045 6.652635 26 C 4.023095 4.375570 4.426798 11.337437 4.657937 27 C 4.395573 4.489902 5.188313 11.514796 4.783592 28 C 5.476271 5.062869 6.534248 12.830136 5.627370 29 C 6.166308 5.513963 7.205056 13.913452 6.297294 30 C 5.907575 5.417269 6.681977 13.776707 6.202067 31 C 4.903129 4.865973 5.356571 12.553418 5.430077 32 H 2.098292 2.150992 6.361426 9.624960 1.081060 33 H 3.229555 2.145928 6.159714 12.257636 3.146792 34 H 3.250079 5.039161 1.920011 8.151024 4.392817 35 H 5.092196 6.131712 3.316638 10.936959 6.147875 36 H 6.943657 8.962587 3.345271 7.701456 8.240266 37 H 6.911841 9.107052 4.065518 5.629613 8.110800 38 H 8.082856 10.306013 5.830625 3.487281 9.118205 39 H 6.613780 8.678139 4.894423 3.488337 7.476559 40 H 5.131876 7.228284 2.532317 5.640006 6.225890 41 H 4.191098 4.563637 4.939684 10.716593 4.592883 42 H 7.111665 6.237859 8.277679 14.915723 7.120272 43 H 6.701016 6.082435 7.437743 14.683321 6.967140 44 H 3.266044 3.955228 4.073770 10.944582 4.121085 45 H 2.527239 4.182724 2.756264 9.189102 3.751251 46 H 5.641282 6.969492 3.005535 9.657296 6.671796 47 H 6.641867 7.926161 3.474324 10.554195 7.748315 48 H 6.090541 6.952417 4.187094 11.338869 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799092 2.544433 1.563224 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462641 2.976852 2.526396 1.506938 2.481673 17 C 7.239209 4.809185 4.825272 3.916772 4.665020 18 C 6.686439 4.391024 4.275005 3.672855 4.350973 19 C 10.358424 8.947722 8.922404 8.919765 9.277936 20 C 7.391701 5.362238 5.284885 4.937157 5.489370 21 C 8.368506 6.395467 6.521947 6.142971 6.775338 22 C 9.240922 7.469349 7.586074 7.340189 7.892896 23 C 9.242297 7.658036 7.620134 7.538602 7.942910 24 C 8.367668 6.821682 6.596185 6.599914 6.886169 25 C 7.399988 5.630724 5.345086 5.240328 5.575308 26 C 3.313152 2.515600 1.525463 2.537327 2.998001 27 C 3.738818 3.583947 2.536361 3.621036 3.662661 28 C 4.396412 4.719054 3.806065 4.763657 4.651916 29 C 4.696320 5.076547 4.348405 5.118541 5.091873 30 C 4.359081 4.386282 3.844259 4.417085 4.634221 31 C 3.668989 3.103772 2.557281 3.122679 3.614939 32 H 3.131453 4.464016 5.221948 6.637929 7.639036 33 H 1.080374 2.860630 3.598022 4.874945 5.922467 34 H 4.401812 2.664005 1.930565 2.481929 3.077116 35 H 4.909962 2.738148 2.163835 1.091724 2.153313 36 H 8.162113 5.770328 5.884807 4.952559 5.661536 37 H 8.609026 6.547687 6.810615 6.305284 7.047596 38 H 10.072760 8.327307 8.545087 8.269015 8.869978 39 H 8.617664 7.278212 6.938138 7.076296 7.229260 40 H 6.859824 5.149683 4.633942 4.619284 4.804849 41 H 4.034678 3.830462 2.733424 3.865115 3.816599 42 H 5.526353 6.123500 5.431213 6.168416 6.054684 43 H 4.999588 5.062624 4.689743 5.088637 5.344987 44 H 2.720299 1.089660 2.184906 2.813100 4.225154 45 H 3.297641 1.089280 2.176736 2.737710 4.183425 46 H 6.079714 4.222621 2.784057 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254451 5.761922 10.288480 6.767379 27 C 4.877306 7.243278 6.561746 10.530418 7.377863 28 C 6.126844 8.530639 7.910411 11.866054 8.755182 29 C 6.576015 8.989333 8.553950 12.910127 9.549258 30 C 5.870145 8.219076 7.962907 12.722895 9.093104 31 C 4.531451 6.861632 6.611899 11.479267 7.764563 32 H 6.785619 7.984465 7.082603 8.880184 7.163619 33 H 5.739863 7.647338 7.230527 11.274082 8.085484 34 H 2.440661 4.189983 3.175380 7.094630 3.780772 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820232 2.742035 2.723898 4.581614 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290588 9.775126 6.920364 42 H 7.639173 10.054603 9.629477 13.928091 10.619057 43 H 6.510919 8.775421 8.659516 13.611466 9.864678 44 H 3.387586 5.160677 5.010444 9.858852 6.122931 45 H 2.569570 3.956119 3.547206 8.105880 4.479179 46 H 2.769334 4.791481 4.198207 8.597393 5.102193 47 H 2.685134 4.464749 4.392192 9.447959 5.588137 48 H 3.436933 5.698755 5.407210 10.257778 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031859 9.070868 9.025884 7.925270 6.718618 27 C 8.702408 9.609334 9.366055 8.152002 7.069652 28 C 10.082511 10.990750 10.724970 9.489966 8.430670 29 C 10.839097 11.846290 11.706749 10.527125 9.387301 30 C 10.316619 11.422717 11.445224 10.360542 9.133037 31 C 8.963099 10.091969 10.173953 9.140526 7.882379 32 H 7.931812 8.370330 8.093421 7.335431 6.839696 33 H 9.088246 10.046376 10.106945 9.216658 8.168168 34 H 5.105168 5.995852 5.839338 4.726828 3.539154 35 H 6.797048 8.065455 8.393852 7.543034 6.170828 36 H 2.929236 4.246297 5.260325 5.271270 4.275221 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263823 9.056504 8.681615 7.414653 6.433200 42 H 11.915812 12.912266 12.744342 11.544291 10.425919 43 H 11.040891 12.199070 12.305151 11.267145 10.007151 44 H 7.076838 8.229048 8.539991 7.771977 6.543482 45 H 5.409930 6.503113 6.797980 6.086254 4.904923 46 H 6.455308 7.445010 7.325339 6.172305 4.940646 47 H 6.782582 7.941462 8.097253 7.135680 5.821630 48 H 7.837347 8.942425 8.944955 7.838027 6.554884 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626408 5.613590 6.430559 7.190439 7.201401 33 H 3.165434 3.688503 4.093158 4.082771 3.605985 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037380 4.989130 5.046225 4.094192 36 H 7.308995 8.318932 9.601065 10.029746 9.215668 37 H 8.331561 9.142586 10.508454 11.151122 10.504488 38 H 10.046162 10.630379 12.013543 12.839051 12.368993 39 H 8.149237 8.192016 9.477450 10.607182 10.581978 40 H 5.905017 6.139409 7.478373 8.484695 8.322872 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920308 4.975423 4.040132 45 H 3.460999 4.488556 5.708032 6.129171 5.423420 46 H 3.319641 3.649071 4.727864 5.433602 5.217412 47 H 4.007884 4.724290 5.633904 5.957100 5.405098 48 H 2.671973 3.194761 3.927394 4.236592 3.850424 31 32 33 34 35 31 C 0.000000 32 H 6.466958 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023413 4.980986 0.000000 35 H 2.827891 7.126653 4.780270 3.483906 0.000000 36 H 7.860894 8.795360 8.574517 5.230627 5.211472 37 H 9.129061 8.392935 9.261716 5.632956 6.806449 38 H 11.022822 9.123023 10.880933 7.018059 8.931552 39 H 9.437768 7.381958 9.493295 5.012851 8.081815 40 H 7.130780 6.479121 7.590522 2.756847 5.632935 41 H 3.363414 5.279353 4.251630 3.182734 4.521268 42 H 3.383811 7.968822 4.847119 6.933352 6.052403 43 H 2.132495 7.987196 4.103334 6.554122 4.562692 44 H 2.799981 5.158772 2.678033 3.644723 2.561340 45 H 4.098933 4.602305 3.784081 2.559276 3.028766 46 H 4.242240 7.414983 6.258892 2.653854 3.060114 47 H 4.428865 8.596084 6.840318 3.882052 2.514176 48 H 3.069535 7.887991 5.750295 3.754836 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317002 0.000000 38 H 4.708598 2.455982 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815274 10.099910 7.352037 5.456995 42 H 11.091015 12.233378 13.910216 11.583340 9.503057 43 H 9.723151 11.144944 13.113475 11.541414 9.239366 44 H 6.056338 7.087402 9.032896 8.286846 6.107796 45 H 4.864588 5.513151 7.318953 6.656123 4.598715 46 H 5.799035 6.885499 8.468983 6.399572 4.061881 47 H 5.351715 6.963004 8.869583 7.555372 5.164395 48 H 6.691917 8.110873 9.929652 8.105680 5.719894 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974528 4.513833 0.000000 45 H 4.571388 7.186931 6.069475 1.770137 0.000000 46 H 3.490849 6.387326 6.050778 4.763302 4.411525 47 H 4.893554 6.870217 5.983299 4.909177 4.829091 48 H 3.557941 5.131659 4.545010 4.417845 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299126 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520400627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-43480.chk" B after Tr= 0.000017 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000021 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3125 1509. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000778 0.000000264 2 9 0.000000386 0.000001103 0.000000622 3 9 -0.000000345 0.000000401 -0.000000083 4 8 -0.000000049 -0.000000007 -0.000000200 5 7 0.000000733 -0.000000045 0.000000440 6 7 0.000000792 -0.000000620 0.000000264 7 7 0.000001036 -0.000000461 0.000000363 8 7 -0.000000278 -0.000000001 -0.000000077 9 7 -0.000000411 -0.000002134 -0.000001063 10 6 0.000000778 -0.000000838 0.000000336 11 6 0.000000892 -0.000000167 0.000000520 12 6 0.000000540 0.000000128 0.000000358 13 6 -0.000000032 0.000000332 0.000000195 14 6 -0.000000189 0.000000709 0.000000188 15 6 -0.000000673 0.000000837 -0.000000062 16 6 -0.000000066 0.000000372 0.000000090 17 6 -0.000000042 0.000000226 -0.000000011 18 6 -0.000000134 -0.000000057 -0.000000124 19 6 -0.000000590 -0.000001671 -0.000001122 20 6 -0.000000280 -0.000000479 -0.000000348 21 6 -0.000000105 -0.000000696 -0.000000346 22 6 -0.000000079 -0.000001136 -0.000000526 23 6 -0.000000340 -0.000001346 -0.000000719 24 6 -0.000000510 -0.000001169 -0.000000734 25 6 -0.000000345 -0.000000779 -0.000000546 26 6 -0.000000015 0.000000593 0.000000227 27 6 -0.000000125 0.000000350 0.000000035 28 6 -0.000000162 0.000000574 0.000000107 29 6 -0.000000068 0.000000985 0.000000333 30 6 0.000000156 0.000001129 0.000000553 31 6 0.000000113 0.000000982 0.000000467 32 1 0.000001007 -0.000001130 0.000000183 33 1 0.000000932 0.000000235 0.000000678 34 1 -0.000000199 -0.000000176 -0.000000109 35 1 -0.000000002 0.000000940 0.000000358 36 1 -0.000000043 0.000000256 0.000000090 37 1 0.000000065 -0.000000495 -0.000000146 38 1 -0.000000061 -0.000001215 -0.000000519 39 1 -0.000000652 -0.000001350 -0.000000938 40 1 -0.000000523 -0.000000629 -0.000000572 41 1 -0.000000285 0.000000078 -0.000000141 42 1 -0.000000048 0.000001102 0.000000398 43 1 0.000000277 0.000001418 0.000000748 44 1 0.000000642 0.000000456 0.000000585 45 1 0.000000475 0.000000029 0.000000339 46 1 -0.000000725 0.000000538 -0.000000249 47 1 -0.000000732 0.000001043 -0.000000085 48 1 -0.000000637 0.000001003 -0.000000022 ------------------------------------------------------------------- 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 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 3.18D-11 DEPred=-4.73D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.01881704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 0.00000 0.00000 -0.00000 -0.00000 2.15749 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 -0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 A59 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A60 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 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 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 -0.00000 0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 A76 2.09966 -0.00000 0.00000 -0.00000 -0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 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 -3.11454 D5 1.27099 -0.00000 0.00000 0.00000 0.00000 1.27100 D6 -0.83645 0.00000 0.00000 0.00000 0.00000 -0.83645 D7 -2.93527 -0.00000 0.00000 0.00000 0.00000 -2.93527 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 0.00000 0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D11 -3.13402 0.00000 0.00000 0.00000 0.00000 -3.13402 D12 -3.11613 0.00000 0.00000 0.00000 0.00000 -3.11613 D13 0.03453 0.00000 0.00000 0.00000 0.00000 0.03453 D14 -1.55929 -0.00000 0.00000 -0.00000 -0.00000 -1.55929 D15 2.58155 -0.00000 0.00000 -0.00000 -0.00000 2.58155 D16 0.54192 0.00000 0.00000 -0.00000 -0.00000 0.54192 D17 1.55262 -0.00000 0.00000 -0.00000 -0.00000 1.55261 D18 -0.58973 -0.00000 0.00000 -0.00000 -0.00000 -0.58974 D19 -2.62936 -0.00000 0.00000 -0.00000 -0.00000 -2.62937 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 -0.00074 D23 -3.13512 -0.00000 0.00000 -0.00000 -0.00000 -3.13512 D24 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D25 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 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 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.92701 -0.00000 0.00000 -0.00000 -0.00000 0.92701 D31 3.04210 -0.00000 0.00000 -0.00000 -0.00000 3.04210 D32 -1.12250 0.00000 0.00000 -0.00000 -0.00000 -1.12250 D33 3.05277 0.00000 0.00000 -0.00000 -0.00000 3.05277 D34 -1.11532 -0.00000 0.00000 -0.00000 -0.00000 -1.11532 D35 1.00327 0.00000 0.00000 -0.00000 -0.00000 1.00327 D36 -1.14012 -0.00000 0.00000 -0.00000 -0.00000 -1.14012 D37 0.97498 -0.00000 0.00000 -0.00000 -0.00000 0.97497 D38 3.09356 -0.00000 0.00000 -0.00000 -0.00000 3.09356 D39 -1.05511 0.00000 0.00000 0.00000 0.00000 -1.05511 D40 1.07477 0.00000 0.00000 0.00000 0.00000 1.07477 D41 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D42 3.11860 0.00000 0.00000 0.00000 0.00000 3.11860 D43 -1.03471 0.00000 0.00000 0.00000 0.00000 -1.03470 D44 1.03073 -0.00000 0.00000 0.00000 0.00000 1.03073 D45 1.00840 0.00000 0.00000 0.00000 0.00000 1.00840 D46 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D47 -1.07947 -0.00000 0.00000 0.00000 0.00000 -1.07947 D48 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D49 -3.13616 0.00000 0.00000 0.00000 0.00000 -3.13615 D50 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 D51 -1.05848 0.00000 0.00000 0.00000 0.00000 -1.05848 D52 -2.10668 -0.00000 0.00000 0.00000 0.00000 -2.10668 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00365 -0.00000 0.00000 0.00000 0.00000 1.00365 D55 3.09770 -0.00000 0.00000 0.00000 0.00000 3.09770 D56 -1.09495 -0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14036 0.00000 0.00000 0.00000 0.00000 -1.14036 D58 0.95369 0.00000 0.00000 0.00000 0.00000 0.95370 D59 3.04423 0.00000 0.00000 0.00000 0.00000 3.04423 D60 3.08027 -0.00000 0.00000 0.00000 0.00000 3.08027 D61 -1.10886 -0.00000 0.00000 0.00000 0.00000 -1.10886 D62 0.98167 0.00000 0.00000 0.00000 0.00000 0.98167 D63 2.38673 -0.00000 0.00000 -0.00001 -0.00001 2.38672 D64 -0.78621 -0.00000 0.00000 -0.00001 -0.00001 -0.78622 D65 -1.74356 -0.00000 0.00000 -0.00001 -0.00001 -1.74358 D66 1.36668 0.00000 0.00000 -0.00001 -0.00001 1.36667 D67 0.32601 -0.00000 0.00000 -0.00001 -0.00001 0.32599 D68 -2.84694 0.00000 0.00000 -0.00001 -0.00001 -2.84695 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84400 -0.00000 0.00000 -0.00000 -0.00000 2.84400 D74 -0.29928 -0.00000 0.00000 0.00000 0.00000 -0.29928 D75 -0.31124 -0.00000 0.00000 0.00000 0.00000 -0.31124 D76 2.82867 -0.00000 0.00000 0.00000 0.00000 2.82867 D77 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D78 -0.02952 -0.00000 0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 0.00000 0.00000 0.00000 0.00000 -0.01028 D80 3.11374 -0.00000 0.00000 -0.00000 -0.00000 3.11374 D81 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 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 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00592 D92 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D95 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 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 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.204769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978072 7.926431 6.673650 2 9 0 -1.989257 10.819226 2.821695 3 9 0 2.367743 9.376062 -0.054746 4 8 0 1.084466 8.418397 4.470008 5 7 0 1.125840 11.197512 5.089249 6 7 0 2.143276 10.918499 5.935551 7 7 0 2.702135 12.623066 4.566781 8 7 0 -0.492354 7.381517 6.489984 9 7 0 3.769323 4.254697 11.990090 10 6 0 3.060299 11.796611 5.583586 11 6 0 1.480229 12.213060 4.284112 12 6 0 -0.101820 10.427950 5.115923 13 6 0 -0.055079 9.191355 4.179725 14 6 0 -1.351197 8.339270 4.373892 15 6 0 -1.368970 7.117940 3.443985 16 6 0 -1.478359 7.879578 5.803359 17 6 0 -2.193858 7.228668 8.034164 18 6 0 -0.874543 7.012728 7.765492 19 6 0 2.985399 4.722499 11.278607 20 6 0 0.121012 6.429808 8.682265 21 6 0 -0.114476 6.371336 10.060178 22 6 0 0.818209 5.810024 10.914149 23 6 0 2.013890 5.301842 10.397241 24 6 0 2.264418 5.361874 9.023764 25 6 0 1.322480 5.922362 8.177975 26 6 0 0.069846 9.649358 2.730013 27 6 0 1.179015 9.294909 1.966263 28 6 0 1.283482 9.734327 0.658424 29 6 0 0.320694 10.524813 0.057916 30 6 0 -0.791107 10.885666 0.808389 31 6 0 -0.892896 10.445732 2.114709 32 1 0 4.018847 11.847993 6.080815 33 1 0 0.825180 12.618350 3.526576 34 1 0 0.912721 7.973412 5.322991 35 1 0 -2.207696 8.974791 4.140692 36 1 0 -2.744124 7.002877 8.934775 37 1 0 -1.027569 6.782098 10.475291 38 1 0 0.628867 5.770802 11.980397 39 1 0 3.191694 4.967691 8.624606 40 1 0 1.511246 5.963543 7.112528 41 1 0 1.954025 8.677462 2.398989 42 1 0 0.441066 10.847325 -0.969030 43 1 0 -1.579571 11.502624 0.394537 44 1 0 -0.929749 11.081047 4.841412 45 1 0 -0.239992 10.104682 6.146912 46 1 0 -0.486848 6.499188 3.616892 47 1 0 -2.259958 6.514114 3.627453 48 1 0 -1.377264 7.427892 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917680 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647826 4.234228 4.799721 0.000000 5 N 5.482006 3.871528 5.596489 2.847569 0.000000 6 N 5.977078 5.175305 6.189762 3.085353 1.352498 7 N 7.665640 5.320557 5.658036 4.506158 2.188581 8 N 2.551363 5.245465 7.415649 2.764378 4.375206 9 N 9.342028 12.661506 13.163239 9.005359 10.139639 10 C 7.254547 5.837923 6.174908 4.068943 2.084567 11 C 6.630349 4.014818 5.259461 3.819771 1.343568 12 C 4.117880 2.996498 5.825893 2.421319 1.449167 13 C 4.045192 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994432 5.875227 2.438842 3.849284 15 C 3.697784 3.804145 5.594931 2.960280 5.057062 16 C 1.734572 4.218159 7.165846 2.938746 4.277907 17 C 1.718390 6.332757 9.531525 4.986590 5.953540 18 C 2.540040 6.338229 8.789419 4.083361 5.355018 19 C 8.187417 11.551478 12.267112 7.976856 9.148328 20 C 3.984813 7.620138 9.490183 4.756663 6.053961 21 C 4.699688 8.700240 10.839810 6.072720 7.038501 22 C 6.072294 9.922792 11.637626 6.957116 7.940348 23 C 6.758201 10.190958 11.223570 6.760832 7.982627 24 C 6.291556 9.292045 9.926919 5.609930 7.129617 25 C 4.977352 7.977256 8.988788 4.476144 6.116052 26 C 5.273571 2.370001 3.620760 2.360572 3.012955 27 C 6.427566 3.618461 2.346089 2.654421 3.657290 28 C 7.590275 4.070328 1.346323 4.037258 4.668830 29 C 7.835903 3.614004 2.350049 4.948423 5.139562 30 C 6.923956 2.343795 3.605861 4.797149 4.700818 31 C 5.610595 1.356957 4.059864 3.683406 3.672650 32 H 8.042821 6.912130 6.817749 4.792433 3.126631 33 H 6.810500 3.413907 5.071273 4.312412 2.133336 34 H 4.118830 4.772486 5.744960 0.977286 3.239580 35 H 2.847528 2.278027 6.220720 3.355049 4.117366 36 H 2.453644 7.245971 10.610121 6.049458 6.881835 37 H 4.423396 8.706365 11.363911 6.572792 7.289890 38 H 6.768922 10.780677 12.683306 7.976420 8.785447 39 H 7.115221 9.734295 9.769533 5.797281 7.455009 40 H 4.919300 7.364946 7.984278 3.631992 5.624645 41 H 6.569806 4.507250 2.584573 2.261054 3.778101 42 H 8.867507 4.502982 2.590871 5.991392 6.106905 43 H 7.360178 2.554598 4.506152 5.763593 5.427031 44 H 4.183817 2.295727 6.144330 3.359272 2.073749 45 H 3.538264 3.824601 6.766958 2.722086 2.044119 46 H 4.193684 4.642446 5.468639 2.623014 5.181009 47 H 3.433605 4.388225 6.570004 3.939717 5.961098 48 H 4.592883 3.472093 4.882121 3.366828 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445692 6.432520 0.000000 9 N 9.149192 11.237170 7.628241 0.000000 10 C 1.317532 1.358383 5.738986 9.921011 0.000000 11 C 2.200630 1.319493 5.665753 11.311834 2.087747 12 C 2.439853 3.603090 3.364716 10.017433 3.477203 13 C 3.301320 4.419127 2.967157 9.999922 4.296949 14 C 4.615467 5.900645 2.476438 10.045393 5.733922 15 C 5.743519 6.938370 3.180572 10.374783 6.788687 16 C 4.729562 6.442542 1.300663 8.885582 5.999239 17 C 6.068752 8.068025 2.302818 7.749411 7.380894 18 C 5.264120 7.382430 1.381664 6.857073 6.567285 19 C 8.224830 10.370526 6.488148 1.157403 9.081956 20 C 5.637582 7.871204 2.467400 5.383585 6.858848 21 C 6.541153 8.786060 3.729550 4.825828 7.717038 22 C 7.255257 9.500306 4.874465 3.505105 8.323526 23 C 7.174278 9.384470 5.086548 2.591375 8.151581 24 C 6.358287 8.531191 4.254268 3.505662 7.339897 25 C 5.537468 7.735865 2.876121 4.827045 6.652644 26 C 4.023096 4.375569 4.426799 11.337438 4.657938 27 C 4.395576 4.489902 5.188314 11.514796 4.783594 28 C 5.476274 5.062869 6.534249 12.830136 5.627372 29 C 6.166310 5.513963 7.205057 13.913452 6.297296 30 C 5.907577 5.417269 6.681978 13.776708 6.202068 31 C 4.903129 4.865973 5.356573 12.553419 5.430077 32 H 2.098292 2.150992 6.361428 9.624964 1.081060 33 H 3.229555 2.145928 6.159716 12.257639 3.146792 34 H 3.250082 5.039161 1.920013 8.151025 4.392818 35 H 5.092197 6.131713 3.316639 10.936960 6.147876 36 H 6.943638 8.962569 3.345271 7.701456 8.240247 37 H 6.911824 9.107036 4.065518 5.629613 8.110782 38 H 8.082845 10.306002 5.830624 3.487281 9.118192 39 H 6.613797 8.678155 4.894423 3.488337 7.476578 40 H 5.131893 7.228299 2.532317 5.640006 6.225907 41 H 4.191102 4.563638 4.939685 10.716593 4.592886 42 H 7.111667 6.237859 8.277680 14.915723 7.120274 43 H 6.701016 6.082435 7.437744 14.683322 6.967141 44 H 3.266044 3.955228 4.073773 10.944584 4.121085 45 H 2.527239 4.182725 2.756268 9.189105 3.751250 46 H 5.641280 6.969490 3.005527 9.657286 6.671794 47 H 6.641866 7.926160 3.474319 10.554187 7.748314 48 H 6.090540 6.952417 4.187089 11.338862 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390983 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976849 2.526395 1.506938 2.481673 17 C 7.239197 4.809174 4.825268 3.916772 4.665024 18 C 6.686435 4.391020 4.275004 3.672854 4.350971 19 C 10.358427 8.947724 8.922405 8.919763 9.277929 20 C 7.391700 5.362237 5.284885 4.937157 5.489367 21 C 8.368498 6.395462 6.521944 6.142970 6.775336 22 C 9.240916 7.469345 7.586073 7.340188 7.892893 23 C 9.242299 7.658037 7.620135 7.538601 7.942904 24 C 8.367676 6.821688 6.596189 6.599914 6.886161 25 C 7.399996 5.630730 5.345090 5.240328 5.575301 26 C 3.313151 2.515600 1.525463 2.537328 2.998003 27 C 3.738818 3.583948 2.536361 3.621036 3.662660 28 C 4.396412 4.719055 3.806065 4.763657 4.651917 29 C 4.696320 5.076548 4.348405 5.118541 5.091876 30 C 4.359081 4.386282 3.844259 4.417086 4.634225 31 C 3.668989 3.103772 2.557281 3.122680 3.614943 32 H 3.131453 4.464016 5.221948 6.637928 7.639034 33 H 1.080374 2.860630 3.598021 4.874945 5.922468 34 H 4.401812 2.664007 1.930565 2.481928 3.077110 35 H 4.909963 2.738149 2.163835 1.091724 2.153313 36 H 8.162097 5.770314 5.884802 4.952559 5.661543 37 H 8.609013 6.547677 6.810610 6.305283 7.047597 38 H 10.072751 8.327301 8.545084 8.269014 8.869976 39 H 8.617678 7.278222 6.938144 7.076296 7.229250 40 H 6.859837 5.149694 4.633949 4.619284 4.804840 41 H 4.034678 3.830463 2.733424 3.865114 3.816597 42 H 5.526354 6.123500 5.431213 6.168416 6.054687 43 H 4.999588 5.062624 4.689743 5.088638 5.344992 44 H 2.720300 1.089660 2.184906 2.813100 4.225155 45 H 3.297642 1.089280 2.176736 2.737709 4.183423 46 H 6.079713 4.222620 2.784057 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027140 2.500933 3.716512 1.399113 22 C 5.973061 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761921 10.288481 6.767379 27 C 4.877305 7.243277 6.561746 10.530418 7.377863 28 C 6.126844 8.530637 7.910410 11.866054 8.755182 29 C 6.576015 8.989331 8.553950 12.910128 9.549258 30 C 5.870145 8.219074 7.962907 12.722896 9.093104 31 C 4.531451 6.861629 6.611898 11.479268 7.764563 32 H 6.785616 7.984450 7.082597 8.880187 7.163616 33 H 5.739860 7.647327 7.230523 11.274085 8.085483 34 H 2.440661 4.189981 3.175380 7.094631 3.780772 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820231 2.742035 2.723898 4.581613 2.158308 38 H 6.858801 5.066153 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673274 3.401499 40 H 3.784555 4.022157 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290587 9.775126 6.920364 42 H 7.639173 10.054601 9.629477 13.928091 10.619057 43 H 6.510918 8.775418 8.659515 13.611467 9.864678 44 H 3.387583 5.160665 5.010440 9.858854 6.122931 45 H 2.569566 3.956105 3.547201 8.105883 4.479178 46 H 2.769334 4.791484 4.198204 8.597384 5.102187 47 H 2.685135 4.464757 4.392192 9.447953 5.588134 48 H 3.436934 5.698759 5.407209 10.257771 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031856 9.070866 9.025884 7.925274 6.718622 27 C 8.702405 9.609333 9.366056 8.152005 7.069655 28 C 10.082509 10.990748 10.724971 9.489969 8.430674 29 C 10.839095 11.846288 11.706749 10.527128 9.387305 30 C 10.316617 11.422715 11.445225 10.360545 9.133041 31 C 8.963097 10.091967 10.173954 9.140530 7.882383 32 H 7.931801 8.370321 8.093422 7.335442 6.839706 33 H 9.088239 10.046372 10.106946 9.216666 8.168174 34 H 5.105166 5.995851 5.839339 4.726832 3.539159 35 H 6.797048 8.065456 8.393852 7.543034 6.170828 36 H 2.929235 4.246297 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263821 9.056502 8.681615 7.414656 6.433204 42 H 11.915810 12.912264 12.744343 11.544294 10.425922 43 H 11.040889 12.199069 12.305152 11.267148 10.007154 44 H 7.076833 8.229045 8.539992 7.771983 6.543487 45 H 5.409924 6.503109 6.797982 6.086261 4.904930 46 H 6.455303 7.445004 7.325331 6.172295 4.940636 47 H 6.782582 7.941460 8.097247 7.135671 5.821622 48 H 7.837345 8.942422 8.944949 7.838019 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626409 5.613592 6.430562 7.190441 7.201402 33 H 3.165432 3.688501 4.093156 4.082769 3.605984 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037379 4.989129 5.046224 4.094192 36 H 7.308992 8.318930 9.601064 10.029744 9.215665 37 H 8.331556 9.142582 10.508449 11.151118 10.504484 38 H 10.046159 10.630375 12.013540 12.839048 12.368990 39 H 8.149243 8.192022 9.477455 10.607187 10.581983 40 H 5.905024 6.139416 7.478379 8.484701 8.322878 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739878 3.987939 4.920309 4.975423 4.040132 45 H 3.460999 4.488556 5.708032 6.129171 5.423420 46 H 3.319644 3.649073 4.727868 5.433608 5.217418 47 H 4.007885 4.724290 5.633905 5.957102 5.405101 48 H 2.671974 3.194759 3.927393 4.236595 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466958 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023415 4.980986 0.000000 35 H 2.827891 7.126654 4.780271 3.483905 0.000000 36 H 7.860890 8.795340 8.574502 5.230625 5.211472 37 H 9.129057 8.392916 9.261704 5.632953 6.806450 38 H 11.022819 9.123009 10.880926 7.018057 8.931552 39 H 9.437773 7.381978 9.493307 5.012857 8.081816 40 H 7.130786 6.479139 7.590534 2.756855 5.632935 41 H 3.363414 5.279356 4.251629 3.182733 4.521267 42 H 3.383811 7.968824 4.847117 6.933351 6.052402 43 H 2.132495 7.987197 4.103333 6.554122 4.562691 44 H 2.799980 5.158772 2.678035 3.644724 2.561341 45 H 4.098933 4.602305 3.784082 2.559279 3.028767 46 H 4.242244 7.414980 6.258892 2.653847 3.060114 47 H 4.428868 8.596083 6.840319 3.882047 2.514176 48 H 3.069540 7.887990 5.750296 3.754830 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317001 0.000000 38 H 4.708597 2.455982 0.000000 39 H 6.282683 4.951695 4.298186 0.000000 40 H 4.744362 4.292295 4.950949 2.470224 0.000000 41 H 8.221517 8.815269 10.099906 7.352043 5.457001 42 H 11.091013 12.233374 13.910212 11.583346 9.503062 43 H 9.723146 11.144940 13.113472 11.541419 9.239371 44 H 6.056323 7.087392 9.032890 8.286856 6.107805 45 H 4.864571 5.513140 7.318947 6.656133 4.598726 46 H 5.799041 6.885497 8.468978 6.399559 4.061868 47 H 5.351726 6.963008 8.869583 7.555360 5.164383 48 H 6.691923 8.110873 9.929649 8.105670 5.719885 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974528 4.513833 0.000000 45 H 4.571389 7.186931 6.069475 1.770137 0.000000 46 H 3.490849 6.387331 6.050784 4.763302 4.411522 47 H 4.893552 6.870219 5.983303 4.909178 4.829090 48 H 3.557936 5.131662 4.545017 4.417847 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522331060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000007 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1399 612. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000658 0.000000299 2 9 0.000000324 0.000001141 0.000000694 3 9 -0.000000318 0.000000391 -0.000000100 4 8 -0.000000128 -0.000000069 -0.000000096 5 7 0.000000627 -0.000000158 0.000000419 6 7 0.000000666 -0.000000612 0.000000202 7 7 0.000001105 -0.000000515 0.000000514 8 7 -0.000000184 0.000000167 -0.000000131 9 7 -0.000000452 -0.000002119 -0.000001104 10 6 0.000001002 -0.000000678 0.000000204 11 6 0.000000833 -0.000000217 0.000000553 12 6 0.000000543 0.000000276 0.000000351 13 6 0.000000044 0.000000255 0.000000151 14 6 -0.000000137 0.000000721 0.000000079 15 6 -0.000000650 0.000000815 -0.000000072 16 6 -0.000000025 0.000000369 0.000000114 17 6 -0.000000109 0.000000233 0.000000058 18 6 -0.000000222 -0.000000073 -0.000000116 19 6 -0.000000477 -0.000001729 -0.000001011 20 6 -0.000000212 -0.000000517 -0.000000379 21 6 -0.000000102 -0.000000709 -0.000000291 22 6 -0.000000177 -0.000001096 -0.000000529 23 6 -0.000000314 -0.000001362 -0.000000702 24 6 -0.000000475 -0.000001154 -0.000000757 25 6 -0.000000446 -0.000000714 -0.000000579 26 6 0.000000056 0.000000559 0.000000190 27 6 -0.000000183 0.000000402 0.000000044 28 6 -0.000000320 0.000000630 0.000000166 29 6 0.000000026 0.000000919 0.000000365 30 6 0.000000157 0.000001134 0.000000528 31 6 0.000000223 0.000000875 0.000000434 32 1 0.000000973 -0.000001141 0.000000193 33 1 0.000000934 0.000000215 0.000000679 34 1 -0.000000159 -0.000000125 -0.000000164 35 1 -0.000000015 0.000000949 0.000000371 36 1 -0.000000054 0.000000229 0.000000046 37 1 0.000000060 -0.000000530 -0.000000162 38 1 -0.000000066 -0.000001246 -0.000000535 39 1 -0.000000637 -0.000001334 -0.000000942 40 1 -0.000000521 -0.000000613 -0.000000580 41 1 -0.000000308 0.000000103 -0.000000152 42 1 -0.000000059 0.000001105 0.000000402 43 1 0.000000268 0.000001433 0.000000733 44 1 0.000000634 0.000000464 0.000000596 45 1 0.000000497 0.000000039 0.000000342 46 1 -0.000000749 0.000000562 -0.000000256 47 1 -0.000000755 0.000001048 -0.000000067 48 1 -0.000000638 0.000001018 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 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 0.000000203 RMS 0.000000041 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 5.46D-12 DEPred=-2.20D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.55572442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 -0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 -0.00000 2.12462 A11 2.15215 0.00000 0.00000 0.00000 0.00000 2.15216 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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91524 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 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 1.90144 0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 0.00000 -0.00000 -0.00000 2.14201 A41 2.15749 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 -0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 0.00000 0.00000 0.00000 0.00000 3.14187 D1 0.00036 -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 -3.11454 0.00000 0.00000 -0.00000 -0.00000 -3.11454 D5 1.27100 0.00000 0.00000 -0.00001 -0.00001 1.27099 D6 -0.83645 -0.00000 0.00000 -0.00001 -0.00001 -0.83646 D7 -2.93527 0.00000 0.00000 -0.00001 -0.00001 -2.93528 D8 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 -0.00000 0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00060 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 0.000026 0.000004 NO Predicted change in Energy=-1.339908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978084 7.926389 6.673636 2 9 0 -1.989252 10.819240 2.821703 3 9 0 2.367728 9.376052 -0.054755 4 8 0 1.084461 8.418387 4.470001 5 7 0 1.125855 11.197500 5.089251 6 7 0 2.143291 10.918476 5.935548 7 7 0 2.702161 12.623042 4.566780 8 7 0 -0.492354 7.381529 6.489988 9 7 0 3.769332 4.254738 11.990105 10 6 0 3.060321 11.796582 5.583583 11 6 0 1.480250 12.213046 4.284114 12 6 0 -0.101811 10.427948 5.115925 13 6 0 -0.055080 9.191354 4.179724 14 6 0 -1.351202 8.339278 4.373894 15 6 0 -1.368991 7.117953 3.443979 16 6 0 -1.478362 7.879575 5.803358 17 6 0 -2.193869 7.228630 8.034151 18 6 0 -0.874547 7.012719 7.765489 19 6 0 2.985407 4.722532 11.278619 20 6 0 0.121011 6.429810 8.682265 21 6 0 -0.114494 6.371311 10.060174 22 6 0 0.818195 5.810009 10.914149 23 6 0 2.013894 5.301864 10.397249 24 6 0 2.264439 5.361924 9.023777 25 6 0 1.322498 5.922402 8.177984 26 6 0 0.069843 9.649358 2.730012 27 6 0 1.179008 9.294904 1.966257 28 6 0 1.283472 9.734324 0.658419 29 6 0 0.320687 10.524817 0.057916 30 6 0 -0.791108 10.885675 0.808394 31 6 0 -0.892896 10.445739 2.114713 32 1 0 4.018871 11.847954 6.080809 33 1 0 0.825203 12.618344 3.526582 34 1 0 0.912720 7.973410 5.322989 35 1 0 -2.207698 8.974807 4.140703 36 1 0 -2.744139 7.002819 8.934754 37 1 0 -1.027602 6.782044 10.475283 38 1 0 0.628840 5.770766 11.980394 39 1 0 3.191730 4.967770 8.624624 40 1 0 1.511277 5.963602 7.112540 41 1 0 1.954014 8.677451 2.398980 42 1 0 0.441058 10.847330 -0.969030 43 1 0 -1.579570 11.502640 0.394546 44 1 0 -0.929735 11.081051 4.841414 45 1 0 -0.239985 10.104679 6.146912 46 1 0 -0.486872 6.499194 3.616876 47 1 0 -2.259982 6.514131 3.627452 48 1 0 -1.377292 7.427910 2.397731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917699 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647833 4.234228 4.799720 0.000000 5 N 5.482040 3.871530 5.596492 2.847569 0.000000 6 N 5.977110 5.175306 6.189764 3.085352 1.352498 7 N 7.665675 5.320559 5.658037 4.506156 2.188581 8 N 2.551363 5.245462 7.415649 2.764375 4.375191 9 N 9.342028 12.661499 13.163244 9.005358 10.139610 10 C 7.254581 5.837924 6.174909 4.068941 2.084567 11 C 6.630384 4.014820 5.259462 3.819770 1.343568 12 C 4.117913 2.996497 5.825894 2.421320 1.449167 13 C 4.045205 2.869713 4.882103 1.407229 2.499294 14 C 2.847110 2.994431 5.875226 2.438842 3.849283 15 C 3.697761 3.804139 5.594929 2.960284 5.057062 16 C 1.734572 4.218163 7.165846 2.938746 4.277911 17 C 1.718390 6.332769 9.531527 4.986596 5.953565 18 C 2.540040 6.338232 8.789421 4.083364 5.355021 19 C 8.187417 11.551472 12.267117 7.976855 9.148302 20 C 3.984813 7.620137 9.490185 4.756664 6.053952 21 C 4.699687 8.700245 10.839820 6.072731 7.038512 22 C 6.072294 9.922794 11.637637 6.957125 7.940350 23 C 6.758201 10.190953 11.223574 6.760831 7.982605 24 C 6.291557 9.292034 9.926915 5.609919 7.129573 25 C 4.977352 7.977246 8.988782 4.476131 6.116012 26 C 5.273581 2.370001 3.620760 2.360572 3.012957 27 C 6.427570 3.618460 2.346089 2.654421 3.657292 28 C 7.590279 4.070327 1.346324 4.037258 4.668833 29 C 7.835909 3.614004 2.350049 4.948423 5.139565 30 C 6.923966 2.343795 3.605861 4.797149 4.700821 31 C 5.610607 1.356957 4.059864 3.683406 3.672652 32 H 8.042854 6.912131 6.817750 4.792431 3.126631 33 H 6.810535 3.413910 5.071274 4.312411 2.133337 34 H 4.118837 4.772485 5.744962 0.977286 3.239570 35 H 2.847530 2.278028 6.220723 3.355049 4.117363 36 H 2.453644 7.245986 10.610123 6.049466 6.881867 37 H 4.423395 8.706377 11.363928 6.572811 7.289923 38 H 6.768921 10.780683 12.683322 7.976434 8.785461 39 H 7.115222 9.734278 9.769522 5.797261 7.454947 40 H 4.919303 7.364931 7.984262 3.631963 5.624583 41 H 6.569808 4.507250 2.584573 2.261054 3.778101 42 H 8.867512 4.502982 2.590871 5.991392 6.106908 43 H 7.360189 2.554598 4.506152 5.763594 5.427033 44 H 4.183858 2.295725 6.144328 3.359273 2.073749 45 H 3.538300 3.824598 6.766960 2.722089 2.044120 46 H 4.193663 4.642439 5.468631 2.623016 5.181009 47 H 3.433567 4.388222 6.570003 3.939718 5.961098 48 H 4.592862 3.472084 4.882123 3.366835 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445675 6.432505 0.000000 9 N 9.149157 11.237131 7.628242 0.000000 10 C 1.317533 1.358382 5.738969 9.920969 0.000000 11 C 2.200630 1.319493 5.665740 11.311802 2.087747 12 C 2.439853 3.603089 3.364706 10.017416 3.477203 13 C 3.301319 4.419126 2.967152 9.999917 4.296948 14 C 4.615465 5.900644 2.476440 10.045397 5.733920 15 C 5.743520 6.938369 3.180587 10.374807 6.788687 16 C 4.729563 6.442544 1.300663 8.885582 5.999240 17 C 6.068778 8.068051 2.302818 7.749410 7.380920 18 C 5.264121 7.382432 1.381664 6.857073 6.567286 19 C 8.224797 10.370490 6.488148 1.157403 9.081918 20 C 5.637570 7.871193 2.467401 5.383585 6.858835 21 C 6.541166 8.786073 3.729551 4.825828 7.717052 22 C 7.255260 9.500308 4.874466 3.505105 8.323529 23 C 7.174249 9.384441 5.086549 2.591374 8.151549 24 C 6.358232 8.531135 4.254268 3.505662 7.339836 25 C 5.537417 7.735816 2.876121 4.827045 6.652589 26 C 4.023097 4.375570 4.426797 11.337436 4.657938 27 C 4.395577 4.489902 5.188313 11.514798 4.783594 28 C 5.476276 5.062871 6.534248 12.830139 5.627374 29 C 6.166313 5.513966 7.205057 13.913453 6.297299 30 C 5.907579 5.417273 6.681976 13.776705 6.202071 31 C 4.903131 4.865975 5.356571 12.553415 5.430079 32 H 2.098292 2.150992 6.361410 9.624915 1.081060 33 H 3.229555 2.145928 6.159705 12.257611 3.146792 34 H 3.250069 5.039149 1.920011 8.151024 4.392805 35 H 5.092193 6.131710 3.316637 10.936958 6.147872 36 H 6.943672 8.962605 3.345271 7.701455 8.240283 37 H 6.911862 9.107074 4.065520 5.629612 8.110822 38 H 8.082862 10.306019 5.830626 3.487281 9.118211 39 H 6.613717 8.678074 4.894423 3.488337 7.476488 40 H 5.131816 7.228225 2.532316 5.640006 6.225825 41 H 4.191102 4.563636 4.939684 10.716597 4.592884 42 H 7.111671 6.237863 8.277679 14.915725 7.120277 43 H 6.701019 6.082439 7.437742 14.683318 6.967144 44 H 3.266045 3.955227 4.073766 10.944568 4.121085 45 H 2.527241 4.182725 2.756254 9.189087 3.751252 46 H 5.641281 6.969488 3.005548 9.657320 6.671794 47 H 6.641866 7.926159 3.474334 10.554214 7.748313 48 H 6.090543 6.952418 4.187103 11.338888 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526143 0.000000 13 C 3.390983 1.551715 0.000000 14 C 4.799090 2.544431 1.563223 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462642 2.976854 2.526397 1.506938 2.481673 17 C 7.239222 4.809199 4.825278 3.916772 4.665013 18 C 6.686437 4.391025 4.275007 3.672856 4.350977 19 C 10.358398 8.947708 8.922401 8.919767 9.277953 20 C 7.391691 5.362233 5.284885 4.937159 5.489380 21 C 8.368510 6.395473 6.521953 6.142974 6.775343 22 C 9.240919 7.469349 7.586078 7.340192 7.892905 23 C 9.242275 7.658024 7.620132 7.538605 7.942925 24 C 8.367630 6.821660 6.596177 6.599917 6.886189 25 C 7.399954 5.630702 5.345077 5.240330 5.575326 26 C 3.313152 2.515600 1.525463 2.537327 2.998000 27 C 3.738818 3.583948 2.536362 3.621035 3.662659 28 C 4.396414 4.719055 3.806065 4.763656 4.651914 29 C 4.696323 5.076548 4.348405 5.118541 5.091871 30 C 4.359084 4.386282 3.844260 4.417085 4.634219 31 C 3.668991 3.103772 2.557282 3.122679 3.614938 32 H 3.131453 4.464016 5.221947 6.637925 7.639034 33 H 1.080374 2.860629 3.598021 4.874945 5.922467 34 H 4.401802 2.664001 1.930564 2.481932 3.077124 35 H 4.909961 2.738144 2.163834 1.091724 2.153314 36 H 8.162131 5.770344 5.884814 4.952559 5.661528 37 H 8.609047 6.547704 6.810627 6.305287 7.047596 38 H 10.072766 8.327313 8.545094 8.269018 8.869985 39 H 8.617611 7.278181 6.938124 7.076298 7.229284 40 H 6.859775 5.149651 4.633925 4.619286 4.804874 41 H 4.034677 3.830463 2.733424 3.865114 3.816599 42 H 5.526357 6.123500 5.431213 6.168416 6.054682 43 H 4.999592 5.062623 4.689743 5.088637 5.344985 44 H 2.720298 1.089660 2.184906 2.813100 4.225153 45 H 3.297641 1.089280 2.176736 2.737707 4.183423 46 H 6.079710 4.222620 2.784055 2.169343 1.091279 47 H 6.848224 4.710755 3.511996 2.171225 1.091846 48 H 5.884005 4.244485 2.834339 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027138 2.500933 3.716512 1.399113 22 C 5.973062 4.402204 3.771730 2.451989 2.418993 23 C 6.320150 5.196338 4.265710 1.433971 2.792211 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869693 6.254455 5.761924 10.288479 6.767379 27 C 4.877306 7.243281 6.561748 10.530420 7.377864 28 C 6.126844 8.530641 7.910413 11.866056 8.755184 29 C 6.576016 8.989336 8.553952 12.910128 9.549259 30 C 5.870147 8.219081 7.962909 12.722893 9.093105 31 C 4.531453 6.861638 6.611901 11.479264 7.764563 32 H 6.785616 7.984475 7.082597 8.880142 7.163601 33 H 5.739865 7.647352 7.230527 11.274059 8.085476 34 H 2.440663 4.189987 3.175383 7.094630 3.780773 35 H 2.120350 4.267115 4.331992 9.797960 5.703129 36 H 3.489489 1.079293 2.205142 6.597052 2.932776 37 H 4.820233 2.742032 2.723898 4.581613 2.158308 38 H 6.858801 5.066151 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022160 2.686847 4.590155 2.148075 41 H 4.899756 7.145571 6.290590 9.775129 6.920367 42 H 7.639174 10.054606 9.629479 13.928092 10.619059 43 H 6.510921 8.775426 8.659518 13.611463 9.864678 44 H 3.387592 5.160694 5.010448 9.858839 6.122928 45 H 2.569571 3.956133 3.547206 8.105866 4.479173 46 H 2.769334 4.791475 4.198213 8.597416 5.102206 47 H 2.685132 4.464737 4.392194 9.447977 5.588146 48 H 3.436933 5.698749 5.407214 10.257796 6.537315 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031865 9.070873 9.025883 7.925264 6.718612 27 C 8.702415 9.609342 9.366057 8.151998 7.069647 28 C 10.082518 10.990757 10.724973 9.489963 8.430666 29 C 10.839104 11.846296 11.706750 10.527122 9.387297 30 C 10.316625 11.422721 11.445224 10.360536 9.133032 31 C 8.963104 10.091972 10.173952 9.140520 7.882373 32 H 7.931815 8.370322 8.093386 7.335372 6.839645 33 H 9.088250 10.046374 10.106926 9.216626 8.168139 34 H 5.105176 5.995858 5.839338 4.726821 3.539146 35 H 6.797047 8.065454 8.393850 7.543033 6.170827 36 H 2.929233 4.246295 5.260325 5.271272 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144864 1.083639 2.155132 3.403516 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263832 9.056513 8.681618 7.414649 6.433196 42 H 11.915818 12.912272 12.744344 11.544288 10.425915 43 H 11.040895 12.199073 12.305149 11.267139 10.007146 44 H 7.076845 8.229050 8.539980 7.771957 6.543464 45 H 5.409936 6.503113 6.797968 6.086231 4.904900 46 H 6.455317 7.445024 7.325360 6.172331 4.940670 47 H 6.782583 7.941468 8.097269 7.135705 5.821653 48 H 7.837353 8.942435 8.944971 7.838047 6.554902 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 2.823021 2.427173 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626409 5.613593 6.430564 7.190444 7.201405 33 H 3.165434 3.688502 4.093158 4.082773 3.605988 34 H 3.200433 3.617306 4.999649 5.880576 5.636124 35 H 2.762654 4.037381 4.989132 5.046227 4.094194 36 H 7.309001 8.318935 9.601068 10.029750 9.215674 37 H 8.331572 9.142598 10.508465 11.151133 10.504498 38 H 10.046170 10.630389 12.013554 12.839060 12.369000 39 H 8.149226 8.192007 9.477442 10.607174 10.581969 40 H 5.905005 6.139397 7.478363 8.484686 8.322863 41 H 2.145760 1.081264 2.143865 3.400161 3.865477 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987937 4.920306 4.975420 4.040129 45 H 3.460999 4.488558 5.708033 6.129171 5.423419 46 H 3.319637 3.649066 4.727859 5.433597 5.217408 47 H 4.007884 4.724290 5.633903 5.957100 5.405098 48 H 2.671974 3.194762 3.927394 4.236591 3.850421 31 32 33 34 35 31 C 0.000000 32 H 6.466960 0.000000 33 H 3.108930 4.161381 0.000000 34 H 4.434602 5.023401 4.980979 0.000000 35 H 2.827893 7.126650 4.780271 3.483906 0.000000 36 H 7.860901 8.795376 8.574535 5.230632 5.211472 37 H 9.129071 8.392958 9.261735 5.632969 6.806449 38 H 11.022828 9.123029 10.880939 7.018068 8.931550 39 H 9.437757 7.381876 9.493249 5.012839 8.081814 40 H 7.130770 6.479051 7.590480 2.756827 5.632934 41 H 3.363414 5.279355 4.251628 3.182734 4.521269 42 H 3.383811 7.968828 4.847121 6.933352 6.052405 43 H 2.132495 7.987200 4.103338 6.554123 4.562694 44 H 2.799978 5.158773 2.678033 3.644721 2.561338 45 H 4.098932 4.602307 3.784081 2.559274 3.028759 46 H 4.242236 7.414979 6.258889 2.653864 3.060114 47 H 4.428865 8.596082 6.840318 3.882059 2.514177 48 H 3.069533 7.887993 5.750295 3.754845 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708594 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744365 4.292295 4.950948 2.470223 0.000000 41 H 8.221520 8.815287 10.099922 7.352029 5.456981 42 H 11.091018 12.233389 13.910225 11.583333 9.503049 43 H 9.723157 11.144952 13.113480 11.541404 9.239357 44 H 6.056358 7.087420 9.032903 8.286818 6.107769 45 H 4.864605 5.513170 7.318960 6.656091 4.598682 46 H 5.799028 6.885503 8.468995 6.399603 4.061912 47 H 5.351699 6.962997 8.869584 7.555403 5.164428 48 H 6.691909 8.110873 9.929659 8.105705 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478704 5.974526 4.513830 0.000000 45 H 4.571390 7.186931 6.069473 1.770137 0.000000 46 H 3.490845 6.387320 6.050774 4.763301 4.411525 47 H 4.893553 6.870216 5.983299 4.909177 4.829089 48 H 3.557943 5.131657 4.545007 4.417843 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299125 0.0724518 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520631400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000015 -0.000012 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 44. 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 4.44D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2355 1319. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000257 0.000000790 0.000000162 2 9 0.000000373 0.000001052 0.000000609 3 9 -0.000000462 0.000000456 0.000000006 4 8 -0.000000219 0.000000084 -0.000000096 5 7 0.000000765 -0.000000208 0.000000341 6 7 0.000000936 -0.000000517 0.000000329 7 7 0.000000880 -0.000000521 0.000000364 8 7 -0.000000177 -0.000000193 -0.000000206 9 7 -0.000000540 -0.000002087 -0.000001193 10 6 0.000000755 -0.000000966 0.000000463 11 6 0.000001113 0.000000240 0.000000371 12 6 0.000000292 -0.000000047 0.000000396 13 6 0.000000146 0.000000454 0.000000146 14 6 -0.000000281 0.000000447 0.000000329 15 6 -0.000000484 0.000000863 -0.000000044 16 6 -0.000000573 0.000000699 -0.000000109 17 6 -0.000000087 0.000000340 0.000000050 18 6 -0.000000131 -0.000000125 -0.000000001 19 6 -0.000000233 -0.000001855 -0.000000774 20 6 -0.000000215 -0.000000508 -0.000000285 21 6 -0.000000085 -0.000000633 -0.000000404 22 6 -0.000000143 -0.000001060 -0.000000509 23 6 -0.000000480 -0.000001282 -0.000000829 24 6 -0.000000503 -0.000001216 -0.000000842 25 6 -0.000000423 -0.000000813 -0.000000544 26 6 -0.000000090 0.000000556 0.000000349 27 6 -0.000000150 0.000000377 0.000000057 28 6 0.000000102 0.000000491 -0.000000035 29 6 -0.000000165 0.000001025 0.000000364 30 6 0.000000133 0.000001128 0.000000526 31 6 0.000000131 0.000000992 0.000000548 32 1 0.000000995 -0.000001106 0.000000177 33 1 0.000000896 0.000000146 0.000000665 34 1 -0.000000152 -0.000000178 -0.000000168 35 1 -0.000000013 0.000000887 0.000000336 36 1 -0.000000019 0.000000269 0.000000098 37 1 0.000000078 -0.000000443 -0.000000159 38 1 -0.000000021 -0.000001191 -0.000000500 39 1 -0.000000667 -0.000001408 -0.000000927 40 1 -0.000000568 -0.000000641 -0.000000597 41 1 -0.000000244 0.000000072 -0.000000140 42 1 -0.000000044 0.000001100 0.000000390 43 1 0.000000291 0.000001400 0.000000724 44 1 0.000000665 0.000000463 0.000000589 45 1 0.000000568 0.000000073 0.000000352 46 1 -0.000000810 0.000000542 -0.000000296 47 1 -0.000000763 0.000001034 -0.000000085 48 1 -0.000000636 0.000001019 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 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 0.000000629 RMS 0.000000119 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.23D-11 DEPred=-1.34D-11 R= 9.16D-01 Trust test= 9.16D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.32042409D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24089 0.75911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 -0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.95406 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 -0.00000 1.96044 A9 2.00638 0.00000 -0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 -0.00000 0.00000 -0.00000 0.00000 2.12462 A11 2.15216 -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 1.96771 0.00000 -0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -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 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.567717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978074 7.926422 6.673648 2 9 0 -1.989257 10.819228 2.821696 3 9 0 2.367740 9.376059 -0.054748 4 8 0 1.084465 8.418397 4.470007 5 7 0 1.125843 11.197511 5.089249 6 7 0 2.143278 10.918497 5.935551 7 7 0 2.702142 12.623061 4.566779 8 7 0 -0.492354 7.381522 6.489986 9 7 0 3.769324 4.254702 11.990092 10 6 0 3.060303 11.796607 5.583586 11 6 0 1.480234 12.213057 4.284110 12 6 0 -0.101819 10.427952 5.115923 13 6 0 -0.055080 9.191356 4.179725 14 6 0 -1.351198 8.339273 4.373894 15 6 0 -1.368974 7.117944 3.443985 16 6 0 -1.478360 7.879579 5.803359 17 6 0 -2.193860 7.228660 8.034162 18 6 0 -0.874543 7.012727 7.765492 19 6 0 2.985400 4.722503 11.278609 20 6 0 0.121012 6.429809 8.682265 21 6 0 -0.114480 6.371329 10.060177 22 6 0 0.818206 5.810018 10.914149 23 6 0 2.013890 5.301845 10.397243 24 6 0 2.264422 5.361885 9.023767 25 6 0 1.322484 5.922372 8.177978 26 6 0 0.069845 9.649358 2.730013 27 6 0 1.179014 9.294908 1.966262 28 6 0 1.283480 9.734326 0.658423 29 6 0 0.320692 10.524812 0.057915 30 6 0 -0.791108 10.885666 0.808389 31 6 0 -0.892897 10.445732 2.114709 32 1 0 4.018851 11.847987 6.080815 33 1 0 0.825187 12.618348 3.526574 34 1 0 0.912722 7.973413 5.322991 35 1 0 -2.207696 8.974796 4.140695 36 1 0 -2.744127 7.002863 8.934771 37 1 0 -1.027577 6.782084 10.475290 38 1 0 0.628860 5.770790 11.980397 39 1 0 3.191702 4.967709 8.624610 40 1 0 1.511254 5.963558 7.112531 41 1 0 1.954023 8.677461 2.398988 42 1 0 0.441063 10.847324 -0.969031 43 1 0 -1.579572 11.502625 0.394537 44 1 0 -0.929746 11.081050 4.841411 45 1 0 -0.239991 10.104684 6.146911 46 1 0 -0.486853 6.499190 3.616889 47 1 0 -2.259963 6.514118 3.627455 48 1 0 -1.377270 7.427896 2.397735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917685 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647827 4.234228 4.799721 0.000000 5 N 5.482014 3.871530 5.596490 2.847569 0.000000 6 N 5.977085 5.175306 6.189764 3.085353 1.352498 7 N 7.665649 5.320559 5.658035 4.506156 2.188581 8 N 2.551363 5.245465 7.415649 2.764377 4.375202 9 N 9.342028 12.661506 13.163240 9.005359 10.139636 10 C 7.254555 5.837924 6.174909 4.068943 2.084567 11 C 6.630358 4.014820 5.259459 3.819769 1.343568 12 C 4.117889 2.996498 5.825893 2.421319 1.449167 13 C 4.045195 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875227 2.438842 3.849284 15 C 3.697778 3.804142 5.594930 2.960281 5.057062 16 C 1.734572 4.218160 7.165846 2.938745 4.277908 17 C 1.718390 6.332760 9.531526 4.986591 5.953547 18 C 2.540040 6.338230 8.789419 4.083362 5.355020 19 C 8.187417 11.551478 12.267113 7.976857 9.148325 20 C 3.984813 7.620139 9.490183 4.756663 6.053960 21 C 4.699688 8.700242 10.839812 6.072723 7.038506 22 C 6.072294 9.922794 11.637629 6.957119 7.940351 23 C 6.758201 10.190958 11.223571 6.760832 7.982625 24 C 6.291556 9.292043 9.926918 5.609928 7.129609 25 C 4.977351 7.977254 8.988786 4.476141 6.116045 26 C 5.273574 2.370001 3.620760 2.360572 3.012956 27 C 6.427567 3.618460 2.346089 2.654421 3.657290 28 C 7.590276 4.070328 1.346324 4.037258 4.668831 29 C 7.835905 3.614004 2.350049 4.948423 5.139563 30 C 6.923959 2.343795 3.605861 4.797149 4.700820 31 C 5.610598 1.356957 4.059864 3.683406 3.672651 32 H 8.042829 6.912131 6.817750 4.792433 3.126631 33 H 6.810509 3.413909 5.071269 4.312410 2.133336 34 H 4.118831 4.772486 5.744961 0.977286 3.239577 35 H 2.847529 2.278027 6.220721 3.355049 4.117366 36 H 2.453644 7.245975 10.610122 6.049460 6.881844 37 H 4.423396 8.706370 11.363916 6.572797 7.289900 38 H 6.768922 10.780680 12.683310 7.976424 8.785454 39 H 7.115221 9.734291 9.769530 5.797277 7.454997 40 H 4.919301 7.364942 7.984273 3.631985 5.624631 41 H 6.569807 4.507250 2.584573 2.261054 3.778100 42 H 8.867508 4.502982 2.590871 5.991392 6.106906 43 H 7.360181 2.554598 4.506152 5.763594 5.427032 44 H 4.183828 2.295727 6.144329 3.359272 2.073749 45 H 3.538273 3.824600 6.766959 2.722087 2.044119 46 H 4.193679 4.642443 5.468637 2.623015 5.181008 47 H 3.433595 4.388223 6.570004 3.939717 5.961098 48 H 4.592878 3.472089 4.882122 3.366830 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432516 0.000000 9 N 9.149189 11.237166 7.628241 0.000000 10 C 1.317532 1.358382 5.738981 9.921006 0.000000 11 C 2.200630 1.319493 5.665750 11.311830 2.087747 12 C 2.439853 3.603090 3.364714 10.017433 3.477203 13 C 3.301320 4.419127 2.967156 9.999922 4.296948 14 C 4.615466 5.900645 2.476438 10.045394 5.733921 15 C 5.743520 6.938369 3.180575 10.374787 6.788687 16 C 4.729562 6.442542 1.300663 8.885582 5.999239 17 C 6.068759 8.068032 2.302818 7.749411 7.380901 18 C 5.264121 7.382431 1.381664 6.857073 6.567285 19 C 8.224827 10.370521 6.488148 1.157403 9.081951 20 C 5.637581 7.871203 2.467400 5.383585 6.858846 21 C 6.541158 8.786065 3.729550 4.825828 7.717044 22 C 7.255261 9.500309 4.874465 3.505105 8.323530 23 C 7.174275 9.384466 5.086548 2.591375 8.151577 24 C 6.358277 8.531179 4.254268 3.505662 7.339885 25 C 5.537458 7.735855 2.876121 4.827045 6.652632 26 C 4.023097 4.375569 4.426799 11.337439 4.657939 27 C 4.395578 4.489901 5.188313 11.514797 4.783594 28 C 5.476276 5.062869 6.534248 12.830138 5.627374 29 C 6.166312 5.513964 7.205057 13.913453 6.297298 30 C 5.907579 5.417271 6.681977 13.776708 6.202071 31 C 4.903131 4.865974 5.356572 12.553419 5.430079 32 H 2.098292 2.150992 6.361423 9.624957 1.081060 33 H 3.229555 2.145928 6.159713 12.257636 3.146792 34 H 3.250079 5.039157 1.920012 8.151026 4.392815 35 H 5.092196 6.131712 3.316638 10.936960 6.147875 36 H 6.943647 8.962579 3.345271 7.701456 8.240257 37 H 6.911835 9.107047 4.065518 5.629613 8.110793 38 H 8.082852 10.306010 5.830625 3.487281 9.118200 39 H 6.613782 8.678138 4.894423 3.488337 7.476559 40 H 5.131877 7.228281 2.532316 5.640006 6.225888 41 H 4.191103 4.563635 4.939685 10.716594 4.592885 42 H 7.111670 6.237861 8.277679 14.915724 7.120277 43 H 6.701019 6.082438 7.437743 14.683322 6.967144 44 H 3.266044 3.955228 4.073772 10.944585 4.121085 45 H 2.527239 4.182725 2.756266 9.189105 3.751251 46 H 5.641281 6.969489 3.005532 9.657292 6.671794 47 H 6.641866 7.926159 3.474322 10.554191 7.748314 48 H 6.090542 6.952416 4.187092 11.338867 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390982 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462639 2.976851 2.526395 1.506938 2.481673 17 C 7.239204 4.809182 4.825271 3.916772 4.665021 18 C 6.686436 4.391023 4.275005 3.672855 4.350972 19 C 10.358423 8.947724 8.922405 8.919764 9.277933 20 C 7.391699 5.362238 5.284886 4.937157 5.489369 21 C 8.368504 6.395467 6.521948 6.142971 6.775337 22 C 9.240920 7.469349 7.586075 7.340189 7.892894 23 C 9.242296 7.658037 7.620135 7.538602 7.942908 24 C 8.367667 6.821684 6.596187 6.599914 6.886166 25 C 7.399987 5.630725 5.345088 5.240328 5.575305 26 C 3.313151 2.515600 1.525463 2.537327 2.998002 27 C 3.738816 3.583948 2.536361 3.621036 3.662660 28 C 4.396411 4.719055 3.806065 4.763657 4.651916 29 C 4.696321 5.076548 4.348405 5.118541 5.091875 30 C 4.359082 4.386282 3.844259 4.417085 4.634223 31 C 3.668990 3.103773 2.557281 3.122679 3.614941 32 H 3.131453 4.464016 5.221948 6.637927 7.639034 33 H 1.080374 2.860630 3.598020 4.874944 5.922466 34 H 4.401809 2.664006 1.930565 2.481929 3.077114 35 H 4.909963 2.738148 2.163834 1.091724 2.153313 36 H 8.162107 5.770323 5.884805 4.952559 5.661539 37 H 8.609024 6.547686 6.810615 6.305284 7.047596 38 H 10.072759 8.327307 8.545087 8.269016 8.869977 39 H 8.617664 7.278215 6.938140 7.076296 7.229257 40 H 6.859823 5.149685 4.633943 4.619284 4.804847 41 H 4.034675 3.830462 2.733424 3.865114 3.816598 42 H 5.526354 6.123500 5.431213 6.168416 6.054685 43 H 4.999590 5.062624 4.689743 5.088637 5.344989 44 H 2.720300 1.089660 2.184906 2.813101 4.225154 45 H 3.297642 1.089280 2.176736 2.737708 4.183423 46 H 6.079711 4.222620 2.784056 2.169344 1.091279 47 H 6.848224 4.710756 3.511996 2.171224 1.091846 48 H 5.884004 4.244485 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027140 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418944 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254450 5.761922 10.288482 6.767379 27 C 4.877305 7.243278 6.561747 10.530419 7.377863 28 C 6.126844 8.530638 7.910411 11.866055 8.755182 29 C 6.576015 8.989333 8.553950 12.910129 9.549258 30 C 5.870145 8.219076 7.962908 12.722896 9.093105 31 C 4.531451 6.861631 6.611899 11.479268 7.764563 32 H 6.785615 7.984456 7.082597 8.880181 7.163613 33 H 5.739862 7.647335 7.230525 11.274082 8.085483 34 H 2.440661 4.189983 3.175381 7.094631 3.780773 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784555 4.022158 2.686846 4.590156 2.148075 41 H 4.899757 7.145569 6.290588 9.775127 6.920365 42 H 7.639173 10.054602 9.629478 13.928092 10.619058 43 H 6.510919 8.775420 8.659516 13.611467 9.864679 44 H 3.387586 5.160674 5.010444 9.858854 6.122933 45 H 2.569568 3.956114 3.547204 8.105883 4.479180 46 H 2.769334 4.791482 4.198206 8.597390 5.102191 47 H 2.685134 4.464752 4.392192 9.447956 5.588135 48 H 3.436934 5.698756 5.407209 10.257776 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397429 0.000000 25 C 2.410209 2.784520 2.405875 1.384468 0.000000 26 C 8.031859 9.070869 9.025885 7.925272 6.718620 27 C 8.702408 9.609335 9.366057 8.152004 7.069653 28 C 10.082511 10.990751 10.724971 9.489967 8.430672 29 C 10.839098 11.846291 11.706750 10.527127 9.387303 30 C 10.316620 11.422717 11.445226 10.360543 9.133039 31 C 8.963100 10.091970 10.173955 9.140528 7.882381 32 H 7.931806 8.370324 8.093417 7.335428 6.839693 33 H 9.088245 10.046376 10.106944 9.216658 8.168167 34 H 5.105169 5.995853 5.839339 4.726829 3.539156 35 H 6.797048 8.065456 8.393852 7.543034 6.170828 36 H 2.929235 4.246296 5.260325 5.271271 4.275222 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263824 9.056505 8.681616 7.414654 6.433202 42 H 11.915812 12.912267 12.744344 11.544292 10.425920 43 H 11.040892 12.199071 12.305152 11.267146 10.007152 44 H 7.076839 8.229050 8.539993 7.771980 6.543484 45 H 5.409930 6.503114 6.797982 6.086258 4.904926 46 H 6.455306 7.445008 7.325336 6.172302 4.940642 47 H 6.782581 7.941460 8.097250 7.135677 5.821627 48 H 7.837346 8.942424 8.944953 7.838024 6.554882 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626410 5.613593 6.430564 7.190444 7.201405 33 H 3.165431 3.688498 4.093153 4.082768 3.605984 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308994 8.318931 9.601065 10.029746 9.215667 37 H 8.331561 9.142587 10.508454 11.151123 10.504488 38 H 10.046163 10.630380 12.013544 12.839052 12.368994 39 H 8.149239 8.192018 9.477452 10.607184 10.581980 40 H 5.905019 6.139411 7.478375 8.484697 8.322873 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987939 4.920308 4.975422 4.040131 45 H 3.460999 4.488557 5.708033 6.129171 5.423420 46 H 3.319641 3.649072 4.727865 5.433604 5.217414 47 H 4.007884 4.724290 5.633904 5.957101 5.405099 48 H 2.671974 3.194760 3.927394 4.236593 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466960 0.000000 33 H 3.108928 4.161381 0.000000 34 H 4.434602 5.023411 4.980983 0.000000 35 H 2.827891 7.126653 4.780271 3.483905 0.000000 36 H 7.860893 8.795349 8.574512 5.230627 5.211472 37 H 9.129062 8.392927 9.261715 5.632957 6.806450 38 H 11.022822 9.123016 10.880933 7.018060 8.931552 39 H 9.437770 7.381958 9.493294 5.012853 8.081815 40 H 7.130782 6.479120 7.590521 2.756848 5.632934 41 H 3.363414 5.279356 4.251624 3.182733 4.521267 42 H 3.383811 7.968827 4.847116 6.933351 6.052403 43 H 2.132495 7.987200 4.103335 6.554122 4.562692 44 H 2.799980 5.158773 2.678035 3.644724 2.561340 45 H 4.098933 4.602305 3.784082 2.559278 3.028764 46 H 4.242241 7.414980 6.258889 2.653852 3.060114 47 H 4.428867 8.596083 6.840318 3.882050 2.514176 48 H 3.069537 7.887991 5.750294 3.754834 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.708597 2.455981 0.000000 39 H 6.282684 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950948 2.470223 0.000000 41 H 8.221518 8.815274 10.099910 7.352039 5.456996 42 H 11.091014 12.233379 13.910216 11.583342 9.503058 43 H 9.723149 11.144944 13.113475 11.541416 9.239367 44 H 6.056334 7.087402 9.032897 8.286849 6.107798 45 H 4.864581 5.513150 7.318954 6.656127 4.598718 46 H 5.799037 6.885497 8.468981 6.399568 4.061877 47 H 5.351718 6.963004 8.869581 7.555368 5.164392 48 H 6.691919 8.110872 9.929650 8.105677 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478705 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490849 6.387328 6.050781 4.763302 4.411523 47 H 4.893553 6.870218 5.983301 4.909178 4.829090 48 H 3.557939 5.131660 4.545013 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4521164808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000013 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3515 3437. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000080 0.000000702 0.000000269 2 9 0.000000345 0.000001112 0.000000658 3 9 -0.000000354 0.000000403 -0.000000076 4 8 -0.000000137 -0.000000016 -0.000000112 5 7 0.000000722 -0.000000197 0.000000412 6 7 0.000000635 -0.000000583 0.000000180 7 7 0.000001104 -0.000000530 0.000000481 8 7 -0.000000201 0.000000049 -0.000000093 9 7 -0.000000506 -0.000002077 -0.000001152 10 6 0.000000927 -0.000000711 0.000000249 11 6 0.000000867 -0.000000143 0.000000581 12 6 0.000000561 0.000000244 0.000000396 13 6 0.000000044 0.000000290 0.000000160 14 6 -0.000000176 0.000000687 0.000000132 15 6 -0.000000616 0.000000825 -0.000000057 16 6 -0.000000097 0.000000407 0.000000124 17 6 -0.000000087 0.000000231 0.000000031 18 6 -0.000000156 -0.000000049 -0.000000185 19 6 -0.000000337 -0.000001819 -0.000000882 20 6 -0.000000233 -0.000000513 -0.000000322 21 6 -0.000000108 -0.000000690 -0.000000338 22 6 -0.000000219 -0.000001079 -0.000000525 23 6 -0.000000365 -0.000001325 -0.000000786 24 6 -0.000000476 -0.000001157 -0.000000800 25 6 -0.000000435 -0.000000742 -0.000000578 26 6 0.000000027 0.000000561 0.000000218 27 6 -0.000000160 0.000000377 0.000000032 28 6 -0.000000208 0.000000591 0.000000126 29 6 -0.000000019 0.000000949 0.000000360 30 6 0.000000148 0.000001134 0.000000543 31 6 0.000000167 0.000000945 0.000000464 32 1 0.000000988 -0.000001140 0.000000184 33 1 0.000000909 0.000000216 0.000000648 34 1 -0.000000177 -0.000000141 -0.000000155 35 1 -0.000000019 0.000000940 0.000000355 36 1 -0.000000045 0.000000245 0.000000062 37 1 0.000000065 -0.000000521 -0.000000162 38 1 -0.000000057 -0.000001243 -0.000000503 39 1 -0.000000630 -0.000001339 -0.000000933 40 1 -0.000000525 -0.000000608 -0.000000571 41 1 -0.000000294 0.000000085 -0.000000150 42 1 -0.000000054 0.000001104 0.000000398 43 1 0.000000279 0.000001427 0.000000736 44 1 0.000000633 0.000000456 0.000000582 45 1 0.000000499 0.000000031 0.000000349 46 1 -0.000000756 0.000000550 -0.000000265 47 1 -0.000000757 0.000001042 -0.000000073 48 1 -0.000000638 0.000001018 -0.000000011 ------------------------------------------------------------------- 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 0.000000100 RMS 0.000000022 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.23D-11 DEPred=-5.57D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.89134029D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86881 0.13119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R15 2.18717 -0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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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D115 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.442503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978076 7.926417 6.673646 2 9 0 -1.989256 10.819230 2.821697 3 9 0 2.367738 9.376058 -0.054749 4 8 0 1.084464 8.418395 4.470006 5 7 0 1.125845 11.197508 5.089250 6 7 0 2.143279 10.918493 5.935553 7 7 0 2.702146 12.623055 4.566780 8 7 0 -0.492354 7.381522 6.489985 9 7 0 3.769327 4.254710 11.990093 10 6 0 3.060306 11.796601 5.583587 11 6 0 1.480238 12.213053 4.284111 12 6 0 -0.101818 10.427951 5.115923 13 6 0 -0.055080 9.191355 4.179725 14 6 0 -1.351199 8.339273 4.373893 15 6 0 -1.368977 7.117945 3.443983 16 6 0 -1.478361 7.879578 5.803359 17 6 0 -2.193861 7.228656 8.034160 18 6 0 -0.874544 7.012726 7.765491 19 6 0 2.985403 4.722510 11.278610 20 6 0 0.121012 6.429809 8.682265 21 6 0 -0.114482 6.371326 10.060176 22 6 0 0.818204 5.810017 10.914149 23 6 0 2.013892 5.301849 10.397243 24 6 0 2.264426 5.361892 9.023768 25 6 0 1.322487 5.922377 8.177978 26 6 0 0.069845 9.649358 2.730013 27 6 0 1.179013 9.294907 1.966261 28 6 0 1.283479 9.734326 0.658422 29 6 0 0.320692 10.524814 0.057916 30 6 0 -0.791107 10.885668 0.808390 31 6 0 -0.892897 10.445734 2.114710 32 1 0 4.018854 11.847979 6.080817 33 1 0 0.825192 12.618345 3.526574 34 1 0 0.912720 7.973412 5.322991 35 1 0 -2.207697 8.974797 4.140696 36 1 0 -2.744128 7.002858 8.934769 37 1 0 -1.027581 6.782078 10.475289 38 1 0 0.628858 5.770787 11.980396 39 1 0 3.191707 4.967720 8.624612 40 1 0 1.511258 5.963566 7.112532 41 1 0 1.954021 8.677459 2.398986 42 1 0 0.441063 10.847326 -0.969030 43 1 0 -1.579571 11.502628 0.394539 44 1 0 -0.929745 11.081050 4.841411 45 1 0 -0.239992 10.104683 6.146911 46 1 0 -0.486857 6.499190 3.616887 47 1 0 -2.259966 6.514120 3.627454 48 1 0 -1.377274 7.427898 2.397734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917687 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647828 4.234228 4.799720 0.000000 5 N 5.482017 3.871530 5.596490 2.847568 0.000000 6 N 5.977087 5.175306 6.189766 3.085353 1.352498 7 N 7.665652 5.320560 5.658034 4.506155 2.188581 8 N 2.551363 5.245465 7.415649 2.764377 4.375200 9 N 9.342028 12.661505 13.163240 9.005358 10.139629 10 C 7.254557 5.837925 6.174910 4.068942 2.084567 11 C 6.630361 4.014821 5.259458 3.819768 1.343568 12 C 4.117891 2.996498 5.825893 2.421319 1.449167 13 C 4.045196 2.869713 4.882103 1.407228 2.499294 14 C 2.847111 2.994431 5.875227 2.438842 3.849284 15 C 3.697776 3.804142 5.594930 2.960282 5.057062 16 C 1.734572 4.218161 7.165846 2.938745 4.277908 17 C 1.718390 6.332762 9.531525 4.986591 5.953548 18 C 2.540040 6.338231 8.789419 4.083362 5.355019 19 C 8.187417 11.551477 12.267112 7.976856 9.148319 20 C 3.984813 7.620139 9.490183 4.756663 6.053957 21 C 4.699688 8.700243 10.839813 6.072723 7.038505 22 C 6.072294 9.922793 11.637629 6.957119 7.940349 23 C 6.758201 10.190957 11.223570 6.760831 7.982620 24 C 6.291557 9.292042 9.926916 5.609926 7.129601 25 C 4.977352 7.977253 8.988785 4.476139 6.116037 26 C 5.273574 2.370001 3.620760 2.360572 3.012956 27 C 6.427567 3.618460 2.346089 2.654421 3.657291 28 C 7.590277 4.070328 1.346324 4.037258 4.668831 29 C 7.835906 3.614004 2.350049 4.948423 5.139563 30 C 6.923960 2.343795 3.605861 4.797149 4.700820 31 C 5.610599 1.356957 4.059864 3.683406 3.672651 32 H 8.042830 6.912132 6.817751 4.792432 3.126631 33 H 6.810513 3.413910 5.071267 4.312408 2.133336 34 H 4.118832 4.772486 5.744961 0.977286 3.239576 35 H 2.847529 2.278028 6.220721 3.355049 4.117365 36 H 2.453644 7.245977 10.610122 6.049460 6.881845 37 H 4.423396 8.706371 11.363917 6.572799 7.289902 38 H 6.768922 10.780680 12.683311 7.976425 8.785453 39 H 7.115222 9.734289 9.769527 5.797273 7.454987 40 H 4.919301 7.364940 7.984271 3.631981 5.624621 41 H 6.569807 4.507250 2.584573 2.261054 3.778100 42 H 8.867509 4.502982 2.590871 5.991392 6.106907 43 H 7.360183 2.554598 4.506152 5.763593 5.427033 44 H 4.183832 2.295726 6.144328 3.359272 2.073749 45 H 3.538276 3.824599 6.766959 2.722088 2.044119 46 H 4.193677 4.642443 5.468637 2.623015 5.181008 47 H 3.433592 4.388224 6.570004 3.939717 5.961098 48 H 4.592876 3.472089 4.882122 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445685 6.432513 0.000000 9 N 9.149180 11.237155 7.628241 0.000000 10 C 1.317532 1.358382 5.738978 9.920995 0.000000 11 C 2.200630 1.319493 5.665748 11.311822 2.087747 12 C 2.439853 3.603090 3.364713 10.017429 3.477203 13 C 3.301321 4.419126 2.967155 9.999921 4.296948 14 C 4.615466 5.900644 2.476438 10.045394 5.733921 15 C 5.743520 6.938369 3.180577 10.374791 6.788687 16 C 4.729561 6.442542 1.300663 8.885582 5.999238 17 C 6.068759 8.068033 2.302818 7.749411 7.380901 18 C 5.264119 7.382429 1.381664 6.857073 6.567283 19 C 8.224818 10.370512 6.488148 1.157403 9.081941 20 C 5.637577 7.871199 2.467400 5.383585 6.858841 21 C 6.541157 8.786064 3.729550 4.825828 7.717042 22 C 7.255257 9.500306 4.874465 3.505105 8.323526 23 C 7.174267 9.384458 5.086548 2.591375 8.151568 24 C 6.358267 8.531168 4.254268 3.505662 7.339873 25 C 5.537449 7.735845 2.876121 4.827045 6.652622 26 C 4.023098 4.375569 4.426798 11.337437 4.657939 27 C 4.395579 4.489900 5.188313 11.514796 4.783595 28 C 5.476277 5.062868 6.534248 12.830136 5.627374 29 C 6.166313 5.513964 7.205057 13.913452 6.297299 30 C 5.907580 5.417271 6.681977 13.776707 6.202071 31 C 4.903132 4.865975 5.356572 12.553418 5.430079 32 H 2.098292 2.150992 6.361420 9.624944 1.081060 33 H 3.229555 2.145928 6.159712 12.257629 3.146792 34 H 3.250078 5.039155 1.920012 8.151025 4.392813 35 H 5.092195 6.131712 3.316638 10.936959 6.147875 36 H 6.943648 8.962580 3.345271 7.701456 8.240257 37 H 6.911836 9.107050 4.065519 5.629613 8.110795 38 H 8.082850 10.306008 5.830625 3.487281 9.118197 39 H 6.613768 8.678123 4.894423 3.488337 7.476543 40 H 5.131865 7.228269 2.532316 5.640006 6.225875 41 H 4.191104 4.563634 4.939684 10.716594 4.592885 42 H 7.111671 6.237861 8.277679 14.915723 7.120277 43 H 6.701019 6.082438 7.437743 14.683321 6.967144 44 H 3.266044 3.955229 4.073772 10.944581 4.121085 45 H 2.527239 4.182725 2.756264 9.189102 3.751251 46 H 5.641282 6.969488 3.005534 9.657297 6.671793 47 H 6.641866 7.926158 3.474324 10.554196 7.748313 48 H 6.090542 6.952416 4.187094 11.338870 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390982 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462640 2.976851 2.526396 1.506938 2.481673 17 C 7.239206 4.809183 4.825272 3.916772 4.665020 18 C 6.686435 4.391022 4.275005 3.672855 4.350973 19 C 10.358416 8.947720 8.922404 8.919765 9.277937 20 C 7.391696 5.362237 5.284885 4.937157 5.489371 21 C 8.368503 6.395467 6.521948 6.142972 6.775338 22 C 9.240918 7.469348 7.586075 7.340190 7.892896 23 C 9.242290 7.658034 7.620134 7.538602 7.942911 24 C 8.367658 6.821679 6.596184 6.599915 6.886170 25 C 7.399979 5.630721 5.345085 5.240328 5.575309 26 C 3.313150 2.515600 1.525463 2.537328 2.998002 27 C 3.738815 3.583948 2.536361 3.621036 3.662660 28 C 4.396410 4.719055 3.806065 4.763657 4.651916 29 C 4.696320 5.076547 4.348405 5.118542 5.091875 30 C 4.359082 4.386282 3.844259 4.417086 4.634223 31 C 3.668990 3.103772 2.557281 3.122680 3.614941 32 H 3.131453 4.464016 5.221948 6.637927 7.639034 33 H 1.080374 2.860630 3.598019 4.874944 5.922465 34 H 4.401807 2.664005 1.930565 2.481929 3.077115 35 H 4.909963 2.738147 2.163834 1.091724 2.153313 36 H 8.162109 5.770325 5.884806 4.952559 5.661538 37 H 8.609026 6.547688 6.810617 6.305284 7.047596 38 H 10.072757 8.327307 8.545088 8.269016 8.869979 39 H 8.617652 7.278208 6.938137 7.076296 7.229261 40 H 6.859812 5.149679 4.633940 4.619284 4.804851 41 H 4.034674 3.830462 2.733424 3.865114 3.816598 42 H 5.526354 6.123500 5.431213 6.168416 6.054685 43 H 4.999590 5.062623 4.689743 5.088638 5.344989 44 H 2.720300 1.089660 2.184906 2.813101 4.225155 45 H 3.297642 1.089280 2.176736 2.737708 4.183423 46 H 6.079710 4.222620 2.784056 2.169344 1.091279 47 H 6.848224 4.710756 3.511996 2.171224 1.091846 48 H 5.884004 4.244485 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717572 3.027139 2.500933 3.716512 1.399113 22 C 5.973062 4.402205 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933604 3.763196 2.452128 2.418945 25 C 4.161033 3.753898 2.487157 3.717377 1.398332 26 C 3.869692 6.254450 5.761922 10.288480 6.767379 27 C 4.877305 7.243278 6.561746 10.530418 7.377863 28 C 6.126844 8.530638 7.910411 11.866054 8.755182 29 C 6.576015 8.989333 8.553950 12.910128 9.549258 30 C 5.870146 8.219076 7.962908 12.722895 9.093104 31 C 4.531452 6.861632 6.611899 11.479267 7.764563 32 H 6.785614 7.984456 7.082595 8.880169 7.163608 33 H 5.739862 7.647337 7.230524 11.274076 8.085480 34 H 2.440661 4.189983 3.175381 7.094631 3.780772 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597053 2.932775 37 H 4.820232 2.742034 2.723898 4.581613 2.158308 38 H 6.858801 5.066152 4.644141 2.672956 3.401453 39 H 6.184490 5.870674 4.631904 2.673275 3.401499 40 H 3.784555 4.022158 2.686846 4.590156 2.148075 41 H 4.899756 7.145568 6.290588 9.775126 6.920364 42 H 7.639173 10.054603 9.629478 13.928091 10.619057 43 H 6.510920 8.775421 8.659517 13.611466 9.864678 44 H 3.387587 5.160677 5.010445 9.858851 6.122932 45 H 2.569568 3.956115 3.547204 8.105880 4.479178 46 H 2.769334 4.791481 4.198207 8.597394 5.102193 47 H 2.685134 4.464750 4.392193 9.447960 5.588138 48 H 3.436933 5.698755 5.407210 10.257779 6.537306 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031860 9.070869 9.025884 7.925270 6.718618 27 C 8.702409 9.609336 9.366056 8.152002 7.069651 28 C 10.082512 10.990751 10.724971 9.489965 8.430670 29 C 10.839098 11.846291 11.706749 10.527125 9.387301 30 C 10.316621 11.422717 11.445225 10.360541 9.133037 31 C 8.963100 10.091970 10.173954 9.140526 7.882379 32 H 7.931803 8.370319 8.093407 7.335415 6.839682 33 H 9.088244 10.046374 10.106939 9.216650 8.168160 34 H 5.105170 5.995854 5.839338 4.726827 3.539153 35 H 6.797048 8.065456 8.393852 7.543034 6.170828 36 H 2.929234 4.246296 5.260325 5.271271 4.275223 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263824 9.056505 8.681615 7.414652 6.433200 42 H 11.915813 12.912267 12.744343 11.544290 10.425919 43 H 11.040892 12.199071 12.305151 11.267144 10.007151 44 H 7.076840 8.229049 8.539990 7.771975 6.543480 45 H 5.409930 6.503113 6.797979 6.086253 4.904921 46 H 6.455308 7.445010 7.325340 6.172307 4.940647 47 H 6.782582 7.941462 8.097254 7.135682 5.821632 48 H 7.837347 8.942426 8.944956 7.838028 6.554885 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626410 5.613594 6.430565 7.190445 7.201406 33 H 3.165429 3.688496 4.093151 4.082767 3.605983 34 H 3.200432 3.617305 4.999648 5.880575 5.636123 35 H 2.762654 4.037380 4.989130 5.046226 4.094193 36 H 7.308995 8.318932 9.601065 10.029746 9.215668 37 H 8.331563 9.142588 10.508455 11.151124 10.504490 38 H 10.046163 10.630380 12.013545 12.839052 12.368994 39 H 8.149236 8.192015 9.477449 10.607181 10.581977 40 H 5.905016 6.139408 7.478372 8.484694 8.322871 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975421 4.040130 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319641 3.649071 4.727864 5.433604 5.217414 47 H 4.007884 4.724290 5.633905 5.957102 5.405100 48 H 2.671974 3.194761 3.927394 4.236594 3.850426 31 32 33 34 35 31 C 0.000000 32 H 6.466961 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023409 4.980981 0.000000 35 H 2.827892 7.126653 4.780272 3.483906 0.000000 36 H 7.860894 8.795350 8.574515 5.230627 5.211472 37 H 9.129063 8.392928 9.261717 5.632959 6.806450 38 H 11.022823 9.123013 10.880932 7.018061 8.931552 39 H 9.437767 7.381939 9.493284 5.012850 8.081815 40 H 7.130780 6.479105 7.590512 2.756844 5.632934 41 H 3.363414 5.279357 4.251622 3.182733 4.521268 42 H 3.383811 7.968828 4.847115 6.933351 6.052404 43 H 2.132495 7.987201 4.103334 6.554122 4.562693 44 H 2.799979 5.158773 2.678035 3.644724 2.561340 45 H 4.098933 4.602305 3.784082 2.559278 3.028763 46 H 4.242241 7.414979 6.258888 2.653853 3.060114 47 H 4.428867 8.596082 6.840317 3.882051 2.514176 48 H 3.069537 7.887992 5.750294 3.754835 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316999 0.000000 38 H 4.708596 2.455981 0.000000 39 H 6.282685 4.951695 4.298186 0.000000 40 H 4.744363 4.292295 4.950949 2.470223 0.000000 41 H 8.221517 8.815275 10.099911 7.352036 5.456993 42 H 11.091015 12.233380 13.910217 11.583340 9.503056 43 H 9.723150 11.144945 13.113476 11.541413 9.239365 44 H 6.056337 7.087405 9.032898 8.286843 6.107793 45 H 4.864583 5.513152 7.318954 6.656120 4.598712 46 H 5.799037 6.885498 8.468983 6.399574 4.061883 47 H 5.351716 6.963004 8.869582 7.555374 5.164398 48 H 6.691918 8.110873 9.929652 8.105681 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478705 5.974526 4.513831 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490848 6.387327 6.050780 4.763302 4.411524 47 H 4.893553 6.870218 5.983301 4.909179 4.829090 48 H 3.557939 5.131660 4.545013 4.417846 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724517 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522085204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3134 1661. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1333 708. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 2 cycles NFock= 2 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 -0.000000063 0.000000736 0.000000289 2 9 0.000000336 0.000001101 0.000000662 3 9 -0.000000357 0.000000419 -0.000000066 4 8 -0.000000149 -0.000000013 -0.000000088 5 7 0.000000708 -0.000000197 0.000000403 6 7 0.000000615 -0.000000606 0.000000118 7 7 0.000001059 -0.000000480 0.000000537 8 7 -0.000000218 -0.000000031 -0.000000056 9 7 -0.000000572 -0.000002096 -0.000001212 10 6 0.000000979 -0.000000689 0.000000257 11 6 0.000000878 -0.000000198 0.000000565 12 6 0.000000553 0.000000254 0.000000400 13 6 0.000000089 0.000000316 0.000000157 14 6 -0.000000189 0.000000617 0.000000104 15 6 -0.000000581 0.000000836 -0.000000068 16 6 -0.000000100 0.000000444 0.000000135 17 6 -0.000000071 0.000000285 0.000000080 18 6 -0.000000148 -0.000000038 -0.000000266 19 6 -0.000000169 -0.000001880 -0.000000724 20 6 -0.000000214 -0.000000517 -0.000000304 21 6 -0.000000087 -0.000000642 -0.000000378 22 6 -0.000000269 -0.000001011 -0.000000487 23 6 -0.000000440 -0.000001297 -0.000000829 24 6 -0.000000490 -0.000001198 -0.000000904 25 6 -0.000000484 -0.000000749 -0.000000572 26 6 0.000000017 0.000000556 0.000000215 27 6 -0.000000147 0.000000408 0.000000025 28 6 -0.000000215 0.000000592 0.000000134 29 6 -0.000000021 0.000000935 0.000000364 30 6 0.000000152 0.000001117 0.000000519 31 6 0.000000170 0.000000925 0.000000472 32 1 0.000000987 -0.000001127 0.000000193 33 1 0.000000913 0.000000206 0.000000652 34 1 -0.000000174 -0.000000147 -0.000000157 35 1 -0.000000032 0.000000941 0.000000347 36 1 -0.000000043 0.000000253 0.000000058 37 1 0.000000091 -0.000000487 -0.000000156 38 1 -0.000000028 -0.000001222 -0.000000493 39 1 -0.000000641 -0.000001394 -0.000000929 40 1 -0.000000543 -0.000000642 -0.000000567 41 1 -0.000000289 0.000000104 -0.000000145 42 1 -0.000000058 0.000001101 0.000000398 43 1 0.000000270 0.000001415 0.000000727 44 1 0.000000628 0.000000452 0.000000588 45 1 0.000000513 0.000000034 0.000000342 46 1 -0.000000764 0.000000556 -0.000000263 47 1 -0.000000766 0.000001040 -0.000000069 48 1 -0.000000635 0.000001018 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 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 0.000000327 RMS 0.000000065 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.73D-11 DEPred=-1.44D-12 R= 1.89D+01 Trust test= 1.89D+01 RLast= 9.69D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.00505063D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 -0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 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 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 -0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 -0.00000 0.00000 -0.00000 -0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 A10 2.12462 0.00000 0.00000 0.00000 0.00000 2.12463 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 1.96771 0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 -0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 -0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 0.00000 0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 0.00000 0.00000 1.90144 A32 1.89020 0.00000 0.00000 0.00000 0.00000 1.89020 A33 1.92384 -0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 -0.00000 -0.00000 1.92585 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 1.89558 0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 0.00000 0.00000 1.98331 A40 2.14201 -0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 -0.00000 0.00000 -0.00001 -0.00001 2.15748 A42 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 -0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 0.00000 0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 0.00000 0.00000 0.00000 0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 0.00000 0.00000 2.11243 A49 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 0.00000 -0.00000 -0.00000 2.10757 A52 2.09803 -0.00000 0.00000 -0.00000 -0.00000 2.09803 A53 2.07746 -0.00000 0.00000 0.00000 0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 0.00000 -0.00000 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0.00000 0.00060 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 0.000050 0.000004 NO Predicted change in Energy=-3.722640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978051 7.926491 6.673673 2 9 0 -1.989265 10.819202 2.821678 3 9 0 2.367765 9.376069 -0.054732 4 8 0 1.084477 8.418420 4.470023 5 7 0 1.125818 11.197542 5.089240 6 7 0 2.143256 10.918548 5.935544 7 7 0 2.702092 12.623118 4.566768 8 7 0 -0.492349 7.381512 6.489986 9 7 0 3.769296 4.254602 11.990065 10 6 0 3.060267 11.796673 5.583578 11 6 0 1.480193 12.213092 4.284098 12 6 0 -0.101832 10.427964 5.115919 13 6 0 -0.055075 9.191364 4.179729 14 6 0 -1.351185 8.339266 4.373896 15 6 0 -1.368935 7.117926 3.444001 16 6 0 -1.478350 7.879590 5.803366 17 6 0 -2.193840 7.228724 8.034187 18 6 0 -0.874534 7.012747 7.765502 19 6 0 2.985380 4.722426 11.278589 20 6 0 0.121015 6.429806 8.682269 21 6 0 -0.114455 6.371361 10.060186 22 6 0 0.818224 5.810027 10.914150 23 6 0 2.013878 5.301794 10.397231 24 6 0 2.264387 5.361799 9.023749 25 6 0 1.322457 5.922311 8.177967 26 6 0 0.069852 9.649357 2.730014 27 6 0 1.179030 9.294917 1.966272 28 6 0 1.283497 9.734327 0.658430 29 6 0 0.320701 10.524795 0.057912 30 6 0 -0.791107 10.885640 0.808377 31 6 0 -0.892897 10.445715 2.114700 32 1 0 4.018814 11.848072 6.080807 33 1 0 0.825139 12.618368 3.526560 34 1 0 0.912728 7.973424 5.323000 35 1 0 -2.207689 8.974774 4.140681 36 1 0 -2.744102 7.002955 8.934806 37 1 0 -1.027527 6.782161 10.475308 38 1 0 0.628897 5.770825 11.980402 39 1 0 3.191643 4.967577 8.624582 40 1 0 1.511207 5.963471 7.112517 41 1 0 1.954045 8.677483 2.399006 42 1 0 0.441073 10.847300 -0.969036 43 1 0 -1.579577 11.502585 0.394516 44 1 0 -0.929770 11.081048 4.841403 45 1 0 -0.239999 10.104701 6.146909 46 1 0 -0.486810 6.499183 3.616923 47 1 0 -2.259919 6.514092 3.627467 48 1 0 -1.377222 7.427866 2.397748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917656 0.000000 3 F 8.714956 5.416649 0.000000 4 O 4.647817 4.234228 4.799722 0.000000 5 N 5.481965 3.871527 5.596485 2.847571 0.000000 6 N 5.977042 5.175304 6.189754 3.085354 1.352498 7 N 7.665597 5.320554 5.658035 4.506166 2.188581 8 N 2.551363 5.245470 7.415649 2.764383 4.375230 9 N 9.342028 12.661529 13.163239 9.005369 10.139713 10 C 7.254509 5.837921 6.174902 4.068949 2.084568 11 C 6.630305 4.014815 5.259461 3.819777 1.343568 12 C 4.117839 2.996500 5.825893 2.421318 1.449167 13 C 4.045176 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994430 5.875227 2.438843 3.849286 15 C 3.697812 3.804147 5.594933 2.960276 5.057061 16 C 1.734571 4.218153 7.165847 2.938745 4.277905 17 C 1.718390 6.332743 9.531524 4.986583 5.953516 18 C 2.540040 6.338227 8.789417 4.083359 5.355025 19 C 8.187417 11.551499 12.267111 7.976865 9.148396 20 C 3.984812 7.620144 9.490181 4.756665 6.053990 21 C 4.699689 8.700241 10.839800 6.072710 7.038509 22 C 6.072295 9.922799 11.637617 6.957111 7.940373 23 C 6.758200 10.190974 11.223569 6.760839 7.982685 24 C 6.291554 9.292066 9.926927 5.609950 7.129698 25 C 4.977349 7.977273 8.988796 4.476164 6.116124 26 C 5.273559 2.370001 3.620760 2.360572 3.012952 27 C 6.427561 3.618461 2.346089 2.654422 3.657286 28 C 7.590271 4.070328 1.346323 4.037259 4.668826 29 C 7.835895 3.614004 2.350049 4.948423 5.139558 30 C 6.923943 2.343796 3.605861 4.797149 4.700816 31 C 5.610578 1.356957 4.059864 3.683406 3.672647 32 H 8.042785 6.912128 6.817742 4.792439 3.126631 33 H 6.810454 3.413903 5.071277 4.312418 2.133336 34 H 4.118820 4.772486 5.744958 0.977286 3.239596 35 H 2.847526 2.278023 6.220716 3.355049 4.117369 36 H 2.453644 7.245954 10.610120 6.049450 6.881803 37 H 4.423399 8.706359 11.363895 6.572773 7.289870 38 H 6.768924 10.780682 12.683292 7.976409 8.785460 39 H 7.115219 9.734322 9.769548 5.797312 7.455115 40 H 4.919296 7.364966 7.984295 3.632031 5.624737 41 H 6.569805 4.507250 2.584573 2.261056 3.778097 42 H 8.867499 4.502982 2.590871 5.991393 6.106902 43 H 7.360162 2.554598 4.506152 5.763594 5.427029 44 H 4.183766 2.295732 6.144334 3.359272 2.073749 45 H 3.538221 3.824606 6.766956 2.722082 2.044119 46 H 4.193711 4.642450 5.468649 2.623011 5.181009 47 H 3.433650 4.388225 6.570005 3.939715 5.961098 48 H 4.592909 3.472099 4.882119 3.366820 5.264958 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445723 6.432547 0.000000 9 N 9.149285 11.237274 7.628241 0.000000 10 C 1.317532 1.358383 5.739016 9.921121 0.000000 11 C 2.200629 1.319493 5.665777 11.311917 2.087747 12 C 2.439853 3.603090 3.364734 10.017481 3.477203 13 C 3.301320 4.419130 2.967164 9.999939 4.296950 14 C 4.615470 5.900648 2.476435 10.045389 5.733925 15 C 5.743519 6.938372 3.180551 10.374741 6.788689 16 C 4.729564 6.442541 1.300664 8.885582 5.999241 17 C 6.068732 8.068001 2.302818 7.749411 7.380873 18 C 5.264132 7.382440 1.381663 6.857073 6.567298 19 C 8.224916 10.370619 6.488147 1.157403 9.082056 20 C 5.637621 7.871240 2.467400 5.383585 6.858889 21 C 6.541165 8.786071 3.729549 4.825828 7.717052 22 C 7.255290 9.500339 4.874464 3.505105 8.323563 23 C 7.174352 9.384547 5.086547 2.591375 8.151665 24 C 6.358392 8.531297 4.254267 3.505662 7.340014 25 C 5.537559 7.735954 2.876121 4.827045 6.652742 26 C 4.023092 4.375569 4.426803 11.337452 4.657936 27 C 4.395570 4.489902 5.188316 11.514803 4.783591 28 C 5.476267 5.062868 6.534250 12.830142 5.627368 29 C 6.166304 5.513961 7.205058 13.913461 6.297291 30 C 5.907573 5.417266 6.681980 13.776723 6.202065 31 C 4.903126 4.865971 5.356576 12.553436 5.430074 32 H 2.098292 2.150992 6.361460 9.625090 1.081060 33 H 3.229555 2.145928 6.159735 12.257714 3.146792 34 H 3.250102 5.039183 1.920015 8.151036 4.392841 35 H 5.092202 6.131714 3.316642 10.936965 6.147880 36 H 6.943610 8.962534 3.345271 7.701455 8.240216 37 H 6.911803 9.107012 4.065516 5.629614 8.110759 38 H 8.082861 10.306019 5.830623 3.487281 9.118211 39 H 6.613932 8.678296 4.894423 3.488337 7.476732 40 H 5.132011 7.228412 2.532316 5.640007 6.226033 41 H 4.191095 4.563640 4.939687 10.716596 4.592883 42 H 7.111661 6.237857 8.277680 14.915731 7.120269 43 H 6.701013 6.082432 7.437746 14.683339 6.967137 44 H 3.266044 3.955228 4.073786 10.944631 4.121085 45 H 2.527237 4.182723 2.756291 9.189155 3.751249 46 H 5.641280 6.969496 3.005499 9.657230 6.671797 47 H 6.641868 7.926162 3.474297 10.554136 7.748317 48 H 6.090536 6.952416 4.187071 11.338818 6.994804 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799093 2.544433 1.563225 0.000000 15 C 5.897797 3.918828 2.562551 1.535151 0.000000 16 C 5.462636 2.976844 2.526393 1.506937 2.481674 17 C 7.239171 4.809150 4.825259 3.916772 4.665035 18 C 6.686441 4.391022 4.275003 3.672852 4.350961 19 C 10.358502 8.947768 8.922421 8.919760 9.277890 20 C 7.391729 5.362255 5.284891 4.937154 5.489345 21 C 8.368507 6.395465 6.521941 6.142967 6.775321 22 C 9.240944 7.469360 7.586074 7.340185 7.892870 23 C 9.242362 7.658075 7.620148 7.538597 7.942869 24 C 8.367763 6.821742 6.596211 6.599909 6.886117 25 C 7.400069 5.630777 5.345111 5.240324 5.575260 26 C 3.313151 2.515600 1.525463 2.537328 2.998004 27 C 3.738818 3.583947 2.536361 3.621037 3.662663 28 C 4.396412 4.719055 3.806065 4.763657 4.651919 29 C 4.696320 5.076548 4.348404 5.118540 5.091879 30 C 4.359079 4.386283 3.844259 4.417084 4.634228 31 C 3.668987 3.103774 2.557281 3.122678 3.614946 32 H 3.131453 4.464016 5.221950 6.637932 7.639035 33 H 1.080374 2.860630 3.598022 4.874944 5.922469 34 H 4.401830 2.664016 1.930566 2.481922 3.077093 35 H 4.909964 2.738154 2.163836 1.091724 2.153313 36 H 8.162063 5.770284 5.884790 4.952560 5.661558 37 H 8.608991 6.547659 6.810597 6.305280 7.047593 38 H 10.072765 8.327307 8.545081 8.269011 8.869958 39 H 8.617792 7.278291 6.938175 7.076292 7.229197 40 H 6.859932 5.149757 4.633980 4.619278 4.804789 41 H 4.034680 3.830461 2.733424 3.865116 3.816599 42 H 5.526353 6.123501 5.431212 6.168415 6.054689 43 H 4.999586 5.062626 4.689743 5.088636 5.344994 44 H 2.720300 1.089660 2.184906 2.813099 4.225155 45 H 3.297641 1.089280 2.176736 2.737713 4.183423 46 H 6.079718 4.222619 2.784058 2.169344 1.091279 47 H 6.848226 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834334 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473567 4.226182 0.000000 21 C 4.717571 3.027141 2.500934 3.716513 1.399113 22 C 5.973061 4.402206 3.771731 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452128 2.418944 25 C 4.161032 3.753896 2.487156 3.717377 1.398332 26 C 3.869690 6.254440 5.761920 10.288493 6.767382 27 C 4.877306 7.243273 6.561745 10.530424 7.377864 28 C 6.126844 8.530634 7.910409 11.866058 8.755182 29 C 6.576013 8.989325 8.553947 12.910136 9.549259 30 C 5.870141 8.219065 7.962905 12.722909 9.093107 31 C 4.531447 6.861618 6.611896 11.479283 7.764567 32 H 6.785619 7.984430 7.082613 8.880301 7.163661 33 H 5.739854 7.647300 7.230526 11.274152 8.085507 34 H 2.440658 4.189974 3.175377 7.094641 3.780774 35 H 2.120351 4.267115 4.331995 9.797968 5.703135 36 H 3.489488 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742038 2.723899 4.581614 2.158307 38 H 6.858801 5.066155 4.644142 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673275 3.401499 40 H 3.784553 4.022154 2.686844 4.590157 2.148075 41 H 4.899759 7.145566 6.290587 9.775128 6.920364 42 H 7.639170 10.054595 9.629474 13.928098 10.619057 43 H 6.510914 8.775407 8.659513 13.611482 9.864682 44 H 3.387573 5.160634 5.010437 9.858897 6.122945 45 H 2.569563 3.956078 3.547204 8.105929 4.479200 46 H 2.769333 4.791493 4.198188 8.597331 5.102155 47 H 2.685139 4.464779 4.392184 9.447905 5.588110 48 H 3.436934 5.698769 5.407199 10.257731 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421965 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031852 9.070866 9.025894 7.925291 6.718637 27 C 8.702398 9.609328 9.366060 8.152018 7.069668 28 C 10.082501 10.990742 10.724973 9.489979 8.430684 29 C 10.839089 11.846286 11.706755 10.527140 9.387315 30 C 10.316615 11.422717 11.445235 10.360560 9.133053 31 C 8.963095 10.091970 10.173966 9.140547 7.882397 32 H 7.931817 8.370362 8.093518 7.335574 6.839814 33 H 9.088246 10.046395 10.107002 9.216741 8.168237 34 H 5.105159 5.995847 5.839346 4.726851 3.539179 35 H 6.797053 8.065461 8.393857 7.543037 6.170830 36 H 2.929238 4.246298 5.260324 5.271268 4.275219 37 H 1.083874 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083766 2.145889 40 H 3.390856 3.867323 3.388192 2.140584 1.082823 41 H 8.263811 9.056494 8.681616 7.414668 6.433216 42 H 11.915804 12.912261 12.744347 11.544304 10.425931 43 H 11.040888 12.199073 12.305163 11.267164 10.007166 44 H 7.076835 8.229059 8.540027 7.772031 6.543528 45 H 5.409928 6.503126 6.798022 6.086318 4.904982 46 H 6.455278 7.444970 7.325282 6.172236 4.940582 47 H 6.782570 7.941437 8.097204 7.135614 5.821570 48 H 7.837330 8.942399 8.944913 7.837974 6.554838 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626407 5.613588 6.430556 7.190436 7.201398 33 H 3.165433 3.688504 4.093160 4.082772 3.605984 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762651 4.037377 4.989125 5.046219 4.094186 36 H 7.308982 8.318925 9.601059 10.029737 9.215654 37 H 8.331544 9.142567 10.508435 11.151106 10.504474 38 H 10.046154 10.630366 12.013530 12.839041 12.368989 39 H 8.149268 8.192044 9.477474 10.607206 10.582005 40 H 5.905048 6.139439 7.478398 8.484717 8.322895 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739881 3.987942 4.920313 4.975428 4.040138 45 H 3.460999 4.488554 5.708031 6.129172 5.423423 46 H 3.319650 3.649082 4.727877 5.433616 5.217425 47 H 4.007885 4.724291 5.633905 5.957102 5.405100 48 H 2.671974 3.194757 3.927392 4.236596 3.850432 31 32 33 34 35 31 C 0.000000 32 H 6.466956 0.000000 33 H 3.108926 4.161381 0.000000 34 H 4.434601 5.023438 4.981001 0.000000 35 H 2.827886 7.126659 4.780269 3.483903 0.000000 36 H 7.860877 8.795311 8.574466 5.230617 5.211472 37 H 9.129047 8.392892 9.261683 5.632936 6.806455 38 H 11.022818 9.123030 10.880938 7.018049 8.931559 39 H 9.437798 7.382155 9.493407 5.012885 8.081818 40 H 7.130806 6.479278 7.590615 2.756893 5.632934 41 H 3.363414 5.279353 4.251633 3.182731 4.521266 42 H 3.383811 7.968818 4.847120 6.933349 6.052397 43 H 2.132496 7.987193 4.103332 6.554121 4.562686 44 H 2.799985 5.158772 2.678035 3.644730 2.561343 45 H 4.098936 4.602303 3.784082 2.559286 3.028777 46 H 4.242251 7.414983 6.258897 2.653825 3.060114 47 H 4.428868 8.596086 6.840318 3.882032 2.514174 48 H 3.069543 7.887987 5.750297 3.754810 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282680 4.951696 4.298186 0.000000 40 H 4.744357 4.292294 4.950949 2.470225 0.000000 41 H 8.221515 8.815252 10.099893 7.352064 5.457027 42 H 11.091006 12.233362 13.910206 11.583363 9.503077 43 H 9.723134 11.144932 13.113473 11.541441 9.239387 44 H 6.056285 7.087373 9.032896 8.286919 6.107858 45 H 4.864538 5.513121 7.318955 6.656205 4.598794 46 H 5.799054 6.885484 8.468948 6.399491 4.061802 47 H 5.351753 6.963015 8.869568 7.555290 5.164315 48 H 6.691938 8.110869 9.929630 8.105616 5.719836 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478708 5.974534 4.513840 0.000000 45 H 4.571385 7.186932 6.069479 1.770137 0.000000 46 H 3.490857 6.387340 6.050791 4.763303 4.411519 47 H 4.893554 6.870218 5.983301 4.909178 4.829093 48 H 3.557932 5.131663 4.545021 4.417850 4.744990 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299130 0.0724512 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4515895386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000038 0.000023 -0.000022 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1619 1400. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 611. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 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 -0.000000223 0.000000713 0.000000263 2 9 0.000000416 0.000001156 0.000000654 3 9 -0.000000243 0.000000359 -0.000000143 4 8 0.000000043 -0.000000160 -0.000000154 5 7 0.000000765 -0.000000161 0.000000564 6 7 0.000000832 -0.000000613 0.000000452 7 7 0.000001237 -0.000000490 0.000000483 8 7 -0.000000436 0.000000368 -0.000000321 9 7 -0.000000315 -0.000002142 -0.000000982 10 6 0.000000803 -0.000000774 0.000000105 11 6 0.000000563 -0.000000159 0.000000375 12 6 0.000000556 0.000000231 0.000000262 13 6 -0.000000358 0.000000200 0.000000182 14 6 -0.000000011 0.000001088 0.000000125 15 6 -0.000000875 0.000000727 -0.000000080 16 6 0.000000350 0.000000065 0.000000062 17 6 0.000000033 0.000000106 -0.000000017 18 6 -0.000000230 -0.000000141 0.000000280 19 6 -0.000000834 -0.000001574 -0.000001336 20 6 -0.000000296 -0.000000471 -0.000000564 21 6 -0.000000082 -0.000000740 -0.000000221 22 6 -0.000000115 -0.000001159 -0.000000558 23 6 -0.000000167 -0.000001418 -0.000000663 24 6 -0.000000514 -0.000001146 -0.000000609 25 6 -0.000000414 -0.000000731 -0.000000533 26 6 0.000000078 0.000000585 0.000000178 27 6 -0.000000174 0.000000319 0.000000165 28 6 -0.000000334 0.000000662 0.000000082 29 6 0.000000036 0.000000970 0.000000297 30 6 0.000000106 0.000001125 0.000000649 31 6 0.000000133 0.000000927 0.000000363 32 1 0.000000976 -0.000001161 0.000000204 33 1 0.000000983 0.000000279 0.000000689 34 1 -0.000000140 -0.000000118 -0.000000112 35 1 0.000000056 0.000000970 0.000000425 36 1 -0.000000074 0.000000258 0.000000096 37 1 0.000000050 -0.000000516 -0.000000133 38 1 -0.000000087 -0.000001219 -0.000000540 39 1 -0.000000638 -0.000001308 -0.000000962 40 1 -0.000000466 -0.000000622 -0.000000583 41 1 -0.000000299 0.000000086 -0.000000151 42 1 -0.000000051 0.000001106 0.000000399 43 1 0.000000270 0.000001433 0.000000753 44 1 0.000000656 0.000000465 0.000000577 45 1 0.000000452 0.000000021 0.000000312 46 1 -0.000000686 0.000000556 -0.000000234 47 1 -0.000000695 0.000001070 -0.000000077 48 1 -0.000000638 0.000000981 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002142 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000079 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 5.41D-11 DEPred=-3.72D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.30014840D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44199 0.55801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 0.00000 0.00000 -0.00000 0.00000 2.55585 R8 2.53898 0.00000 -0.00000 0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 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 2.04291 -0.00000 0.00000 -0.00000 0.00000 2.04291 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 1.56250 0.00000 -0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 -0.00000 0.00000 -0.00000 1.86276 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 -0.00000 -0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 A10 2.12463 -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 1.96771 -0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.720234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926450 6.673658 2 9 0 -1.989260 10.819217 2.821687 3 9 0 2.367752 9.376063 -0.054741 4 8 0 1.084470 8.418407 4.470014 5 7 0 1.125832 11.197524 5.089245 6 7 0 2.143268 10.918520 5.935549 7 7 0 2.702120 12.623086 4.566775 8 7 0 -0.492351 7.381518 6.489986 9 7 0 3.769312 4.254658 11.990080 10 6 0 3.060287 11.796636 5.583583 11 6 0 1.480216 12.213072 4.284105 12 6 0 -0.101825 10.427958 5.115921 13 6 0 -0.055078 9.191359 4.179727 14 6 0 -1.351192 8.339270 4.373895 15 6 0 -1.368958 7.117937 3.443992 16 6 0 -1.478355 7.879583 5.803362 17 6 0 -2.193851 7.228686 8.034173 18 6 0 -0.874539 7.012735 7.765496 19 6 0 2.985392 4.722469 11.278600 20 6 0 0.121014 6.429808 8.682267 21 6 0 -0.114469 6.371343 10.060181 22 6 0 0.818214 5.810022 10.914150 23 6 0 2.013885 5.301823 10.397238 24 6 0 2.264407 5.361847 9.023759 25 6 0 1.322472 5.922345 8.177973 26 6 0 0.069848 9.649358 2.730013 27 6 0 1.179021 9.294912 1.966266 28 6 0 1.283488 9.734326 0.658426 29 6 0 0.320696 10.524804 0.057914 30 6 0 -0.791107 10.885654 0.808383 31 6 0 -0.892897 10.445725 2.114705 32 1 0 4.018835 11.848024 6.080812 33 1 0 0.825166 12.618357 3.526568 34 1 0 0.912724 7.973419 5.322995 35 1 0 -2.207693 8.974787 4.140690 36 1 0 -2.744116 7.002901 8.934785 37 1 0 -1.027554 6.782119 10.475298 38 1 0 0.628877 5.770807 11.980399 39 1 0 3.191676 4.967651 8.624598 40 1 0 1.511233 5.963519 7.112525 41 1 0 1.954033 8.677470 2.398996 42 1 0 0.441069 10.847313 -0.969033 43 1 0 -1.579574 11.502607 0.394527 44 1 0 -0.929757 11.081050 4.841407 45 1 0 -0.239995 10.104692 6.146910 46 1 0 -0.486835 6.499188 3.616903 47 1 0 -2.259945 6.514108 3.627461 48 1 0 -1.377251 7.427884 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917674 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647823 4.234228 4.799721 0.000000 5 N 5.481994 3.871529 5.596488 2.847569 0.000000 6 N 5.977067 5.175305 6.189760 3.085354 1.352498 7 N 7.665628 5.320557 5.658035 4.506160 2.188581 8 N 2.551363 5.245467 7.415649 2.764379 4.375214 9 N 9.342028 12.661517 13.163239 9.005364 10.139670 10 C 7.254536 5.837923 6.174906 4.068946 2.084567 11 C 6.630336 4.014818 5.259460 3.819772 1.343568 12 C 4.117869 2.996499 5.825893 2.421319 1.449167 13 C 4.045188 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994430 5.875227 2.438843 3.849284 15 C 3.697791 3.804144 5.594932 2.960280 5.057062 16 C 1.734572 4.218158 7.165847 2.938745 4.277907 17 C 1.718390 6.332754 9.531525 4.986588 5.953534 18 C 2.540040 6.338229 8.789418 4.083361 5.355022 19 C 8.187417 11.551488 12.267112 7.976861 9.148356 20 C 3.984813 7.620142 9.490182 4.756664 6.053973 21 C 4.699689 8.700242 10.839806 6.072717 7.038506 22 C 6.072295 9.922796 11.637623 6.957115 7.940360 23 C 6.758200 10.190965 11.223569 6.760835 7.982651 24 C 6.291555 9.292054 9.926921 5.609938 7.129648 25 C 4.977350 7.977263 8.988790 4.476151 6.116079 26 C 5.273568 2.370001 3.620760 2.360572 3.012955 27 C 6.427565 3.618461 2.346089 2.654421 3.657289 28 C 7.590274 4.070328 1.346323 4.037258 4.668829 29 C 7.835901 3.614004 2.350049 4.948423 5.139561 30 C 6.923953 2.343795 3.605861 4.797149 4.700819 31 C 5.610590 1.356957 4.059864 3.683406 3.672650 32 H 8.042811 6.912130 6.817747 4.792435 3.126631 33 H 6.810487 3.413907 5.071273 4.312413 2.133337 34 H 4.118827 4.772486 5.744959 0.977286 3.239585 35 H 2.847528 2.278026 6.220720 3.355049 4.117366 36 H 2.453644 7.245967 10.610121 6.049456 6.881827 37 H 4.423398 8.706365 11.363906 6.572786 7.289886 38 H 6.768923 10.780681 12.683302 7.976418 8.785456 39 H 7.115220 9.734305 9.769538 5.797293 7.455049 40 H 4.919298 7.364954 7.984283 3.632005 5.624678 41 H 6.569806 4.507250 2.584573 2.261055 3.778099 42 H 8.867505 4.502982 2.590871 5.991392 6.106905 43 H 7.360174 2.554598 4.506152 5.763594 5.427031 44 H 4.183803 2.295729 6.144331 3.359272 2.073749 45 H 3.538251 3.824602 6.766957 2.722085 2.044119 46 H 4.193692 4.642445 5.468642 2.623014 5.181009 47 H 3.433617 4.388224 6.570005 3.939716 5.961098 48 H 4.592890 3.472092 4.882122 3.366827 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445703 6.432529 0.000000 9 N 9.149231 11.237213 7.628241 0.000000 10 C 1.317532 1.358382 5.738996 9.921056 0.000000 11 C 2.200629 1.319493 5.665761 11.311868 2.087747 12 C 2.439853 3.603090 3.364723 10.017454 3.477203 13 C 3.301320 4.419128 2.967159 9.999930 4.296949 14 C 4.615468 5.900646 2.476437 10.045392 5.733923 15 C 5.743520 6.938371 3.180566 10.374768 6.788688 16 C 4.729563 6.442542 1.300663 8.885582 5.999240 17 C 6.068748 8.068019 2.302818 7.749410 7.380889 18 C 5.264126 7.382435 1.381663 6.857073 6.567291 19 C 8.224866 10.370564 6.488148 1.157403 9.081997 20 C 5.637598 7.871219 2.467400 5.383585 6.858864 21 C 6.541160 8.786067 3.729549 4.825828 7.717046 22 C 7.255273 9.500322 4.874464 3.505105 8.323543 23 C 7.174308 9.384502 5.086548 2.591375 8.151615 24 C 6.358328 8.531231 4.254268 3.505662 7.339942 25 C 5.537503 7.735898 2.876121 4.827045 6.652680 26 C 4.023096 4.375569 4.426800 11.337445 4.657938 27 C 4.395575 4.489902 5.188314 11.514800 4.783593 28 C 5.476273 5.062869 6.534249 12.830139 5.627371 29 C 6.166309 5.513963 7.205057 13.913457 6.297296 30 C 5.907577 5.417270 6.681979 13.776715 6.202069 31 C 4.903130 4.865973 5.356574 12.553427 5.430077 32 H 2.098292 2.150992 6.361439 9.625015 1.081060 33 H 3.229555 2.145928 6.159723 12.257671 3.146792 34 H 3.250089 5.039168 1.920014 8.151030 4.392826 35 H 5.092198 6.131712 3.316640 10.936962 6.147877 36 H 6.943632 8.962561 3.345271 7.701455 8.240240 37 H 6.911819 9.107031 4.065517 5.629613 8.110777 38 H 8.082855 10.306013 5.830624 3.487281 9.118203 39 H 6.613848 8.678208 4.894423 3.488337 7.476635 40 H 5.131936 7.228339 2.532316 5.640006 6.225952 41 H 4.191100 4.563637 4.939685 10.716595 4.592884 42 H 7.111667 6.237860 8.277680 14.915727 7.120274 43 H 6.701017 6.082436 7.437745 14.683330 6.967141 44 H 3.266044 3.955228 4.073779 10.944606 4.121085 45 H 2.527238 4.182724 2.756276 9.189128 3.751250 46 H 5.641281 6.969492 3.005519 9.657267 6.671796 47 H 6.641867 7.926160 3.474311 10.554167 7.748315 48 H 6.090540 6.952417 4.187084 11.338847 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390984 1.551715 0.000000 14 C 4.799091 2.544433 1.563224 0.000000 15 C 5.897795 3.918828 2.562551 1.535152 0.000000 16 C 5.462638 2.976848 2.526394 1.506937 2.481673 17 C 7.239191 4.809169 4.825266 3.916772 4.665027 18 C 6.686438 4.391023 4.275005 3.672854 4.350968 19 C 10.358458 8.947744 8.922412 8.919763 9.277916 20 C 7.391712 5.362246 5.284888 4.937156 5.489359 21 C 8.368505 6.395466 6.521945 6.142969 6.775331 22 C 9.240930 7.469354 7.586075 7.340188 7.892884 23 C 9.242325 7.658054 7.620141 7.538600 7.942892 24 C 8.367709 6.821710 6.596198 6.599913 6.886146 25 C 7.400023 5.630749 5.345098 5.240327 5.575287 26 C 3.313151 2.515600 1.525463 2.537328 2.998003 27 C 3.738817 3.583948 2.536361 3.621036 3.662662 28 C 4.396412 4.719055 3.806065 4.763657 4.651918 29 C 4.696321 5.076548 4.348405 5.118541 5.091876 30 C 4.359081 4.386283 3.844259 4.417085 4.634224 31 C 3.668989 3.103773 2.557281 3.122679 3.614942 32 H 3.131453 4.464016 5.221949 6.637929 7.639035 33 H 1.080374 2.860630 3.598021 4.874944 5.922467 34 H 4.401818 2.664010 1.930566 2.481926 3.077106 35 H 4.909962 2.738149 2.163835 1.091724 2.153313 36 H 8.162089 5.770307 5.884799 4.952559 5.661546 37 H 8.609009 6.547674 6.810607 6.305282 7.047595 38 H 10.072761 8.327307 8.545084 8.269014 8.869970 39 H 8.617720 7.278249 6.938156 7.076295 7.229232 40 H 6.859871 5.149718 4.633960 4.619282 4.804823 41 H 4.034677 3.830461 2.733424 3.865115 3.816599 42 H 5.526354 6.123500 5.431213 6.168416 6.054687 43 H 4.999589 5.062625 4.689743 5.088636 5.344990 44 H 2.720299 1.089660 2.184906 2.813100 4.225154 45 H 3.297641 1.089280 2.176736 2.737710 4.183423 46 H 6.079714 4.222620 2.784057 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737612 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487156 3.717377 1.398332 26 C 3.869691 6.254446 5.761921 10.288487 6.767381 27 C 4.877306 7.243276 6.561746 10.530421 7.377863 28 C 6.126844 8.530636 7.910410 11.866056 8.755182 29 C 6.576014 8.989330 8.553949 12.910132 9.549258 30 C 5.870144 8.219072 7.962907 12.722902 9.093106 31 C 4.531450 6.861626 6.611898 11.479275 7.764565 32 H 6.785617 7.984445 7.082604 8.880233 7.163634 33 H 5.739859 7.647321 7.230526 11.274113 8.085493 34 H 2.440660 4.189979 3.175379 7.094635 3.780773 35 H 2.120351 4.267115 4.331994 9.797964 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742037 2.723898 4.581614 2.158308 38 H 6.858801 5.066154 4.644142 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673275 3.401499 40 H 3.784554 4.022156 2.686845 4.590156 2.148075 41 H 4.899757 7.145567 6.290587 9.775127 6.920364 42 H 7.639172 10.054600 9.629476 13.928094 10.619057 43 H 6.510917 8.775415 8.659515 13.611474 9.864680 44 H 3.387581 5.160658 5.010442 9.858874 6.122938 45 H 2.569566 3.956099 3.547205 8.105904 4.479189 46 H 2.769334 4.791487 4.198199 8.597366 5.102176 47 H 2.685136 4.464762 4.392188 9.447934 5.588124 48 H 3.436934 5.698761 5.407205 10.257758 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031856 9.070867 9.025889 7.925280 6.718627 27 C 8.702403 9.609331 9.366058 8.152010 7.069660 28 C 10.082506 10.990747 10.724972 9.489972 8.430677 29 C 10.839094 11.846288 11.706752 10.527133 9.387308 30 C 10.316618 11.422717 11.445230 10.360551 9.133045 31 C 8.963098 10.091970 10.173960 9.140537 7.882388 32 H 7.931810 8.370340 8.093461 7.335492 6.839746 33 H 9.088245 10.046384 10.106969 9.216695 8.168198 34 H 5.105164 5.995850 5.839342 4.726839 3.539166 35 H 6.797050 8.065458 8.393854 7.543035 6.170829 36 H 2.929237 4.246297 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403669 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263817 9.056500 8.681616 7.414660 6.433208 42 H 11.915808 12.912264 12.744345 11.544297 10.425925 43 H 11.040890 12.199072 12.305157 11.267154 10.007159 44 H 7.076838 8.229054 8.540009 7.772003 6.543504 45 H 5.409929 6.503120 6.798001 6.086285 4.904951 46 H 6.455295 7.444993 7.325314 6.172275 4.940618 47 H 6.782576 7.941450 8.097230 7.135650 5.821603 48 H 7.837339 8.942414 8.944937 7.838004 6.554864 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626409 5.613592 6.430561 7.190441 7.201403 33 H 3.165432 3.688501 4.093157 4.082770 3.605985 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762652 4.037379 4.989129 5.046223 4.094190 36 H 7.308989 8.318929 9.601063 10.029742 9.215662 37 H 8.331553 9.142577 10.508445 11.151115 10.504482 38 H 10.046159 10.630373 12.013537 12.839047 12.368992 39 H 8.149252 8.192029 9.477461 10.607193 10.581991 40 H 5.905032 6.139423 7.478385 8.484706 8.322883 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987940 4.920310 4.975425 4.040134 45 H 3.460999 4.488556 5.708032 6.129172 5.423421 46 H 3.319644 3.649075 4.727869 5.433608 5.217418 47 H 4.007885 4.724291 5.633905 5.957102 5.405100 48 H 2.671974 3.194760 3.927394 4.236594 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466959 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023422 4.980991 0.000000 35 H 2.827890 7.126655 4.780270 3.483905 0.000000 36 H 7.860887 8.795333 8.574494 5.230623 5.211472 37 H 9.129055 8.392910 9.261700 5.632947 6.806452 38 H 11.022821 9.123021 10.880934 7.018055 8.931555 39 H 9.437782 7.382044 9.493344 5.012868 8.081817 40 H 7.130793 6.479189 7.590562 2.756869 5.632935 41 H 3.363414 5.279355 4.251629 3.182732 4.521267 42 H 3.383811 7.968824 4.847119 6.933351 6.052401 43 H 2.132495 7.987197 4.103334 6.554122 4.562690 44 H 2.799982 5.158772 2.678035 3.644727 2.561341 45 H 4.098934 4.602305 3.784082 2.559281 3.028768 46 H 4.242244 7.414982 6.258892 2.653842 3.060114 47 H 4.428867 8.596085 6.840318 3.882043 2.514176 48 H 3.069539 7.887991 5.750296 3.754825 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317004 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292294 4.950949 2.470224 0.000000 41 H 8.221516 8.815263 10.099902 7.352050 5.457010 42 H 11.091011 12.233371 13.910212 11.583351 9.503066 43 H 9.723144 11.144939 13.113475 11.541427 9.239376 44 H 6.056315 7.087390 9.032897 8.286880 6.107825 45 H 4.864563 5.513137 7.318954 6.656162 4.598752 46 H 5.799044 6.885493 8.468968 6.399536 4.061846 47 H 5.351732 6.963009 8.869575 7.555334 5.164359 48 H 6.691927 8.110871 9.929642 8.105652 5.719869 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974530 4.513835 0.000000 45 H 4.571387 7.186931 6.069476 1.770137 0.000000 46 H 3.490852 6.387332 6.050784 4.763302 4.411521 47 H 4.893554 6.870218 5.983301 4.909178 4.829090 48 H 3.557938 5.131661 4.545015 4.417847 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518240802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000023 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2852 2398. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2210 1158. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000054 0.000000762 0.000000300 2 9 0.000000299 0.000001134 0.000000687 3 9 -0.000000319 0.000000402 -0.000000092 4 8 -0.000000115 -0.000000097 -0.000000089 5 7 0.000000536 0.000000052 0.000000161 6 7 0.000000968 -0.000000795 0.000000571 7 7 0.000000762 -0.000000616 0.000000448 8 7 -0.000000198 0.000000020 -0.000000300 9 7 -0.000000372 -0.000002186 -0.000001036 10 6 0.000000940 -0.000000636 0.000000159 11 6 0.000001109 0.000000047 0.000000424 12 6 0.000000346 0.000000045 0.000000342 13 6 0.000000051 0.000000299 0.000000194 14 6 -0.000000141 0.000000687 0.000000169 15 6 -0.000000660 0.000000787 -0.000000096 16 6 -0.000000186 0.000000432 -0.000000014 17 6 -0.000000056 0.000000287 -0.000000001 18 6 -0.000000343 -0.000000120 0.000000196 19 6 -0.000000711 -0.000001577 -0.000001225 20 6 -0.000000212 -0.000000486 -0.000000426 21 6 -0.000000051 -0.000000703 -0.000000209 22 6 -0.000000030 -0.000001132 -0.000000576 23 6 -0.000000321 -0.000001375 -0.000000646 24 6 -0.000000523 -0.000001204 -0.000000646 25 6 -0.000000345 -0.000000801 -0.000000558 26 6 0.000000057 0.000000550 0.000000214 27 6 -0.000000151 0.000000398 0.000000024 28 6 -0.000000296 0.000000627 0.000000173 29 6 0.000000022 0.000000929 0.000000352 30 6 0.000000150 0.000001130 0.000000512 31 6 0.000000233 0.000000900 0.000000433 32 1 0.000000965 -0.000001151 0.000000213 33 1 0.000000993 0.000000150 0.000000765 34 1 -0.000000152 -0.000000091 -0.000000208 35 1 -0.000000006 0.000000951 0.000000382 36 1 -0.000000024 0.000000274 0.000000070 37 1 0.000000066 -0.000000454 -0.000000157 38 1 -0.000000054 -0.000001185 -0.000000564 39 1 -0.000000683 -0.000001383 -0.000000959 40 1 -0.000000535 -0.000000649 -0.000000605 41 1 -0.000000298 0.000000114 -0.000000146 42 1 -0.000000063 0.000001102 0.000000405 43 1 0.000000255 0.000001414 0.000000733 44 1 0.000000665 0.000000472 0.000000589 45 1 0.000000501 0.000000047 0.000000367 46 1 -0.000000755 0.000000567 -0.000000260 47 1 -0.000000735 0.000001060 -0.000000072 48 1 -0.000000637 0.000001001 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002186 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 0.000000419 RMS 0.000000087 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -3.87D-11 DEPred=-3.72D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.27023212D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54136 0.45864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 0.00000 -0.00000 3.27786 R2 3.24729 -0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 -0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 -0.00000 0.00000 -0.00000 2.54418 R5 2.65928 0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 0.00000 -0.00000 0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 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3.14145 D97 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 0.00000 -0.00000 -0.00000 -0.00000 -3.13391 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 -3.12674 0.00000 -0.00000 0.00000 0.00000 -3.12674 D102 0.01493 -0.00000 -0.00000 0.00000 0.00000 0.01493 D103 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D104 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D110 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D111 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14114 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.931314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.926469 6.673665 2 9 0 -1.989263 10.819209 2.821682 3 9 0 2.367759 9.376068 -0.054736 4 8 0 1.084473 8.418412 4.470017 5 7 0 1.125824 11.197531 5.089245 6 7 0 2.143259 10.918532 5.935552 7 7 0 2.702109 12.623096 4.566775 8 7 0 -0.492351 7.381514 6.489985 9 7 0 3.769308 4.254637 11.990072 10 6 0 3.060276 11.796650 5.583587 11 6 0 1.480208 12.213077 4.284103 12 6 0 -0.101830 10.427960 5.115920 13 6 0 -0.055077 9.191361 4.179727 14 6 0 -1.351190 8.339267 4.373894 15 6 0 -1.368949 7.117932 3.443995 16 6 0 -1.478354 7.879585 5.803363 17 6 0 -2.193846 7.228704 8.034179 18 6 0 -0.874537 7.012740 7.765498 19 6 0 2.985388 4.722453 11.278594 20 6 0 0.121014 6.429807 8.682267 21 6 0 -0.114460 6.371355 10.060183 22 6 0 0.818222 5.810029 10.914149 23 6 0 2.013883 5.301811 10.397233 24 6 0 2.264397 5.361824 9.023753 25 6 0 1.322464 5.922327 8.177969 26 6 0 0.069850 9.649357 2.730013 27 6 0 1.179025 9.294915 1.966269 28 6 0 1.283493 9.734328 0.658428 29 6 0 0.320700 10.524802 0.057913 30 6 0 -0.791107 10.885648 0.808380 31 6 0 -0.892897 10.445720 2.114702 32 1 0 4.018822 11.848043 6.080819 33 1 0 0.825159 12.618357 3.526562 34 1 0 0.912725 7.973421 5.322997 35 1 0 -2.207692 8.974781 4.140686 36 1 0 -2.744109 7.002927 8.934795 37 1 0 -1.027538 6.782145 10.475303 38 1 0 0.628891 5.770822 11.980400 39 1 0 3.191659 4.967614 8.624589 40 1 0 1.511219 5.963492 7.112519 41 1 0 1.954038 8.677476 2.399001 42 1 0 0.441073 10.847309 -0.969034 43 1 0 -1.579575 11.502598 0.394522 44 1 0 -0.929764 11.081049 4.841404 45 1 0 -0.240001 10.104695 6.146909 46 1 0 -0.486825 6.499186 3.616910 47 1 0 -2.259934 6.514100 3.627463 48 1 0 -1.377240 7.427876 2.397743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917666 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647820 4.234228 4.799721 0.000000 5 N 5.481978 3.871529 5.596487 2.847569 0.000000 6 N 5.977051 5.175306 6.189762 3.085355 1.352498 7 N 7.665611 5.320558 5.658033 4.506159 2.188581 8 N 2.551363 5.245469 7.415649 2.764381 4.375220 9 N 9.342027 12.661521 13.163236 9.005364 10.139684 10 C 7.254519 5.837924 6.174907 4.068946 2.084567 11 C 6.630321 4.014819 5.259457 3.819771 1.343568 12 C 4.117853 2.996499 5.825892 2.421319 1.449167 13 C 4.045182 2.869713 4.882103 1.407228 2.499294 14 C 2.847113 2.994430 5.875228 2.438843 3.849285 15 C 3.697801 3.804145 5.594934 2.960279 5.057062 16 C 1.734571 4.218156 7.165847 2.938745 4.277905 17 C 1.718390 6.332749 9.531525 4.986585 5.953523 18 C 2.540040 6.338229 8.789418 4.083360 5.355021 19 C 8.187416 11.551492 12.267109 7.976861 9.148369 20 C 3.984813 7.620143 9.490181 4.756664 6.053977 21 C 4.699689 8.700241 10.839801 6.072712 7.038502 22 C 6.072295 9.922797 11.637618 6.957111 7.940360 23 C 6.758200 10.190969 11.223567 6.760835 7.982662 24 C 6.291555 9.292060 9.926923 5.609943 7.129669 25 C 4.977350 7.977268 8.988793 4.476158 6.116098 26 C 5.273564 2.370001 3.620760 2.360572 3.012955 27 C 6.427563 3.618461 2.346089 2.654421 3.657288 28 C 7.590273 4.070328 1.346323 4.037258 4.668828 29 C 7.835899 3.614004 2.350049 4.948423 5.139561 30 C 6.923949 2.343795 3.605861 4.797149 4.700819 31 C 5.610585 1.356957 4.059864 3.683406 3.672650 32 H 8.042794 6.912131 6.817749 4.792437 3.126631 33 H 6.810472 3.413907 5.071267 4.312411 2.133336 34 H 4.118824 4.772486 5.744959 0.977286 3.239589 35 H 2.847526 2.278025 6.220719 3.355049 4.117367 36 H 2.453644 7.245961 10.610121 6.049453 6.881812 37 H 4.423399 8.706361 11.363898 6.572778 7.289871 38 H 6.768924 10.780680 12.683294 7.976411 8.785450 39 H 7.115219 9.734313 9.769542 5.797302 7.455079 40 H 4.919297 7.364961 7.984289 3.632019 5.624707 41 H 6.569805 4.507250 2.584573 2.261055 3.778098 42 H 8.867503 4.502982 2.590871 5.991392 6.106904 43 H 7.360169 2.554598 4.506152 5.763594 5.427032 44 H 4.183786 2.295730 6.144331 3.359272 2.073749 45 H 3.538234 3.824603 6.766957 2.722084 2.044119 46 H 4.193702 4.642447 5.468645 2.623013 5.181009 47 H 3.433633 4.388224 6.570007 3.939716 5.961098 48 H 4.592899 3.472094 4.882123 3.366826 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445710 6.432535 0.000000 9 N 9.149247 11.237230 7.628240 0.000000 10 C 1.317532 1.358382 5.739002 9.921075 0.000000 11 C 2.200630 1.319493 5.665767 11.311883 2.087747 12 C 2.439853 3.603090 3.364728 10.017464 3.477203 13 C 3.301322 4.419128 2.967161 9.999932 4.296950 14 C 4.615469 5.900646 2.476436 10.045390 5.733923 15 C 5.743521 6.938371 3.180559 10.374757 6.788689 16 C 4.729561 6.442540 1.300663 8.885581 5.999238 17 C 6.068735 8.068007 2.302818 7.749410 7.380876 18 C 5.264124 7.382433 1.381663 6.857072 6.567289 19 C 8.224881 10.370580 6.488147 1.157403 9.082014 20 C 5.637603 7.871223 2.467400 5.383584 6.858869 21 C 6.541153 8.786061 3.729549 4.825828 7.717039 22 C 7.255271 9.500320 4.874464 3.505105 8.323541 23 C 7.174321 9.384514 5.086547 2.591375 8.151629 24 C 6.358354 8.531256 4.254267 3.505662 7.339970 25 C 5.537526 7.735919 2.876121 4.827044 6.652705 26 C 4.023097 4.375569 4.426801 11.337446 4.657939 27 C 4.395576 4.489901 5.188315 11.514798 4.783594 28 C 5.476274 5.062868 6.534249 12.830137 5.627372 29 C 6.166311 5.513963 7.205058 13.913456 6.297297 30 C 5.907578 5.417270 6.681979 13.776716 6.202070 31 C 4.903131 4.865973 5.356575 12.553429 5.430078 32 H 2.098292 2.150992 6.361445 9.625037 1.081060 33 H 3.229555 2.145928 6.159727 12.257684 3.146792 34 H 3.250094 5.039171 1.920015 8.151031 4.392830 35 H 5.092199 6.131713 3.316640 10.936962 6.147877 36 H 6.943614 8.962544 3.345271 7.701455 8.240222 37 H 6.911800 9.107013 4.065516 5.629613 8.110756 38 H 8.082846 10.306005 5.830623 3.487281 9.118194 39 H 6.613886 8.678244 4.894423 3.488336 7.476676 40 H 5.131972 7.228371 2.532317 5.640006 6.225989 41 H 4.191101 4.563635 4.939685 10.716592 4.592885 42 H 7.111668 6.237859 8.277680 14.915726 7.120275 43 H 6.701018 6.082436 7.437746 14.683332 6.967143 44 H 3.266044 3.955229 4.073783 10.944616 4.121085 45 H 2.527237 4.182724 2.756283 9.189139 3.751249 46 H 5.641282 6.969492 3.005510 9.657251 6.671796 47 H 6.641868 7.926160 3.474304 10.554153 7.748316 48 H 6.090541 6.952417 4.187078 11.338835 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390983 1.551715 0.000000 14 C 4.799091 2.544432 1.563225 0.000000 15 C 5.897795 3.918828 2.562552 1.535152 0.000000 16 C 5.462636 2.976846 2.526394 1.506937 2.481674 17 C 7.239179 4.809159 4.825262 3.916773 4.665032 18 C 6.686437 4.391021 4.275004 3.672853 4.350966 19 C 10.358471 8.947753 8.922414 8.919761 9.277905 20 C 7.391716 5.362249 5.284889 4.937155 5.489354 21 C 8.368500 6.395463 6.521941 6.142968 6.775328 22 C 9.240929 7.469354 7.586073 7.340186 7.892879 23 C 9.242336 7.658062 7.620143 7.538599 7.942882 24 C 8.367730 6.821725 6.596204 6.599911 6.886133 25 C 7.400042 5.630763 5.345104 5.240326 5.575275 26 C 3.313150 2.515600 1.525463 2.537328 2.998004 27 C 3.738815 3.583948 2.536361 3.621037 3.662663 28 C 4.396409 4.719054 3.806065 4.763657 4.651920 29 C 4.696319 5.076548 4.348405 5.118541 5.091878 30 C 4.359081 4.386283 3.844259 4.417085 4.634227 31 C 3.668989 3.103773 2.557281 3.122679 3.614944 32 H 3.131453 4.464016 5.221950 6.637930 7.639036 33 H 1.080374 2.860630 3.598020 4.874944 5.922467 34 H 4.401820 2.664013 1.930566 2.481925 3.077101 35 H 4.909963 2.738150 2.163835 1.091724 2.153313 36 H 8.162074 5.770294 5.884794 4.952560 5.661553 37 H 8.608994 6.547663 6.810600 6.305281 7.047596 38 H 10.072754 8.327303 8.545080 8.269012 8.869966 39 H 8.617751 7.278270 6.938165 7.076293 7.229217 40 H 6.859899 5.149738 4.633971 4.619281 4.804807 41 H 4.034674 3.830461 2.733424 3.865116 3.816600 42 H 5.526352 6.123500 5.431213 6.168416 6.054689 43 H 4.999589 5.062625 4.689743 5.088637 5.344992 44 H 2.720301 1.089660 2.184906 2.813100 4.225155 45 H 3.297642 1.089280 2.176736 2.737710 4.183423 46 H 6.079714 4.222619 2.784057 2.169344 1.091279 47 H 6.848225 4.710756 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027141 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487156 3.717376 1.398332 26 C 3.869691 6.254443 5.761920 10.288488 6.767381 27 C 4.877306 7.243274 6.561745 10.530420 7.377863 28 C 6.126844 8.530635 7.910409 11.866055 8.755181 29 C 6.576014 8.989328 8.553949 12.910131 9.549258 30 C 5.870143 8.219069 7.962906 12.722903 9.093106 31 C 4.531449 6.861623 6.611897 11.479277 7.764566 32 H 6.785615 7.984432 7.082602 8.880252 7.163638 33 H 5.739857 7.647311 7.230525 11.274125 8.085497 34 H 2.440659 4.189976 3.175378 7.094636 3.780773 35 H 2.120350 4.267115 4.331994 9.797965 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742038 2.723898 4.581614 2.158308 38 H 6.858801 5.066155 4.644142 2.672956 3.401453 39 H 6.184489 5.870671 4.631903 2.673274 3.401499 40 H 3.784554 4.022155 2.686845 4.590156 2.148075 41 H 4.899758 7.145566 6.290586 9.775125 6.920363 42 H 7.639172 10.054598 9.629476 13.928094 10.619057 43 H 6.510916 8.775412 8.659515 13.611476 9.864681 44 H 3.387578 5.160647 5.010440 9.858883 6.122942 45 H 2.569563 3.956087 3.547203 8.105914 4.479193 46 H 2.769334 4.791491 4.198195 8.597351 5.102168 47 H 2.685137 4.464771 4.392187 9.447921 5.588118 48 H 3.436934 5.698766 5.407203 10.257746 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031853 9.070865 9.025890 7.925285 6.718632 27 C 8.702399 9.609327 9.366057 8.152013 7.069663 28 C 10.082502 10.990742 10.724971 9.489975 8.430680 29 C 10.839091 11.846285 11.706752 10.527136 9.387311 30 C 10.316615 11.422715 11.445231 10.360555 9.133049 31 C 8.963096 10.091969 10.173962 9.140541 7.882393 32 H 7.931801 8.370337 8.093476 7.335524 6.839773 33 H 9.088241 10.046384 10.106979 9.216713 8.168214 34 H 5.105160 5.995847 5.839343 4.726844 3.539172 35 H 6.797051 8.065459 8.393855 7.543036 6.170830 36 H 2.929238 4.246298 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263812 9.056494 8.681614 7.414662 6.433211 42 H 11.915805 12.912261 12.744344 11.544300 10.425928 43 H 11.040888 12.199071 12.305159 11.267158 10.007163 44 H 7.076835 8.229055 8.540017 7.772017 6.543517 45 H 5.409926 6.503120 6.798010 6.086301 4.904967 46 H 6.455290 7.444984 7.325301 6.172258 4.940602 47 H 6.782575 7.941446 8.097219 7.135633 5.821587 48 H 7.837336 8.942408 8.944927 7.837991 6.554853 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626411 5.613593 6.430563 7.190443 7.201404 33 H 3.165430 3.688497 4.093152 4.082767 3.605982 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762652 4.037379 4.989128 5.046222 4.094190 36 H 7.308986 8.318927 9.601061 10.029740 9.215659 37 H 8.331547 9.142570 10.508438 11.151109 10.504477 38 H 10.046154 10.630367 12.013531 12.839042 12.368988 39 H 8.149260 8.192036 9.477467 10.607199 10.581998 40 H 5.905040 6.139431 7.478392 8.484712 8.322890 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987940 4.920310 4.975425 4.040135 45 H 3.460999 4.488555 5.708032 6.129172 5.423421 46 H 3.319646 3.649078 4.727873 5.433612 5.217421 47 H 4.007886 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194761 3.927396 4.236597 3.850431 31 32 33 34 35 31 C 0.000000 32 H 6.466960 0.000000 33 H 3.108926 4.161381 0.000000 34 H 4.434602 5.023427 4.980992 0.000000 35 H 2.827889 7.126656 4.780270 3.483904 0.000000 36 H 7.860883 8.795314 8.574480 5.230620 5.211472 37 H 9.129050 8.392887 9.261687 5.632940 6.806452 38 H 11.022818 9.123009 10.880930 7.018050 8.931555 39 H 9.437790 7.382091 9.493370 5.012876 8.081817 40 H 7.130800 6.479229 7.590586 2.756882 5.632935 41 H 3.363414 5.279357 4.251624 3.182731 4.521267 42 H 3.383811 7.968825 4.847115 6.933350 6.052400 43 H 2.132495 7.987199 4.103333 6.554122 4.562689 44 H 2.799983 5.158772 2.678037 3.644729 2.561342 45 H 4.098935 4.602304 3.784083 2.559284 3.028770 46 H 4.242246 7.414983 6.258892 2.653836 3.060114 47 H 4.428868 8.596085 6.840317 3.882039 2.514176 48 H 3.069541 7.887992 5.750295 3.754820 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744358 4.292294 4.950949 2.470224 0.000000 41 H 8.221515 8.815255 10.099894 7.352056 5.457019 42 H 11.091009 12.233365 13.910206 11.583356 9.503072 43 H 9.723139 11.144934 13.113472 11.541434 9.239382 44 H 6.056300 7.087380 9.032894 8.286900 6.107843 45 H 4.864548 5.513125 7.318951 6.656184 4.598775 46 H 5.799051 6.885491 8.468961 6.399516 4.061826 47 H 5.351743 6.963013 8.869573 7.555313 5.164338 48 H 6.691933 8.110871 9.929638 8.105636 5.719854 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974530 4.513836 0.000000 45 H 4.571386 7.186931 6.069477 1.770137 0.000000 46 H 3.490854 6.387335 6.050786 4.763302 4.411520 47 H 4.893555 6.870220 5.983302 4.909178 4.829090 48 H 3.557938 5.131664 4.545018 4.417849 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518611596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000007 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2248 835. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3285 3004. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000226 0.000000672 0.000000258 2 9 0.000000378 0.000001133 0.000000676 3 9 -0.000000315 0.000000370 -0.000000111 4 8 -0.000000109 -0.000000098 -0.000000139 5 7 0.000000748 -0.000000144 0.000000521 6 7 0.000000663 -0.000000603 0.000000092 7 7 0.000001205 -0.000000366 0.000000399 8 7 -0.000000266 0.000000252 -0.000000081 9 7 -0.000000465 -0.000002080 -0.000001109 10 6 0.000000869 -0.000000844 0.000000297 11 6 0.000000702 -0.000000296 0.000000604 12 6 0.000000553 0.000000269 0.000000374 13 6 -0.000000050 0.000000311 0.000000187 14 6 -0.000000098 0.000000784 0.000000097 15 6 -0.000000672 0.000000796 -0.000000082 16 6 0.000000159 0.000000277 0.000000203 17 6 -0.000000005 0.000000160 0.000000003 18 6 -0.000000167 -0.000000084 -0.000000103 19 6 -0.000000395 -0.000001800 -0.000000943 20 6 -0.000000248 -0.000000488 -0.000000446 21 6 -0.000000131 -0.000000738 -0.000000332 22 6 -0.000000250 -0.000001088 -0.000000502 23 6 -0.000000311 -0.000001343 -0.000000738 24 6 -0.000000466 -0.000001103 -0.000000824 25 6 -0.000000457 -0.000000683 -0.000000562 26 6 0.000000040 0.000000564 0.000000215 27 6 -0.000000181 0.000000361 0.000000071 28 6 -0.000000270 0.000000618 0.000000115 29 6 0.000000001 0.000000947 0.000000339 30 6 0.000000142 0.000001151 0.000000575 31 6 0.000000174 0.000000919 0.000000431 32 1 0.000001022 -0.000001138 0.000000187 33 1 0.000000935 0.000000247 0.000000664 34 1 -0.000000186 -0.000000126 -0.000000138 35 1 -0.000000006 0.000000966 0.000000367 36 1 -0.000000079 0.000000222 0.000000065 37 1 0.000000045 -0.000000559 -0.000000158 38 1 -0.000000081 -0.000001265 -0.000000514 39 1 -0.000000614 -0.000001310 -0.000000940 40 1 -0.000000504 -0.000000605 -0.000000551 41 1 -0.000000301 0.000000077 -0.000000162 42 1 -0.000000054 0.000001106 0.000000397 43 1 0.000000282 0.000001438 0.000000743 44 1 0.000000650 0.000000445 0.000000583 45 1 0.000000482 0.000000051 0.000000305 46 1 -0.000000748 0.000000562 -0.000000254 47 1 -0.000000756 0.000001049 -0.000000067 48 1 -0.000000642 0.000001015 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 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 0.000000534 RMS 0.000000098 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 3.64D-11 DEPred=-1.93D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.48441445D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39345 0.60655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 -0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 -0.00000 -0.00000 0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 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 1.56250 -0.00000 -0.00000 0.00000 -0.00000 1.56250 A2 1.86276 -0.00000 -0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 -0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 -0.00000 -0.00000 0.00000 -0.00000 1.78797 A8 1.96044 -0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 -0.00000 0.00000 0.00000 2.00638 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 1.96771 -0.00000 -0.00000 0.00000 0.00000 1.96771 A16 1.89732 0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 -0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 -0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 -0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 -0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 -0.00000 0.00000 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 1.90809 A31 1.90144 0.00000 -0.00000 0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 -0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 -0.00000 -0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 -0.00000 0.00000 -0.00000 0.00000 1.92585 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 1.89558 0.00000 0.00000 -0.00000 0.00000 1.89558 A38 1.88808 0.00000 -0.00000 0.00000 0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 -0.00000 -0.00000 -0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15748 A42 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 -0.00000 -0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 0.00000 -0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 -0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 -0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 0.00000 -0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 -0.00000 0.00000 2.09803 A53 2.07746 -0.00000 -0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.936389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978061 7.926459 6.673661 2 9 0 -1.989260 10.819214 2.821686 3 9 0 2.367755 9.376065 -0.054739 4 8 0 1.084472 8.418408 4.470015 5 7 0 1.125829 11.197527 5.089244 6 7 0 2.143268 10.918524 5.935546 7 7 0 2.702112 12.623094 4.566774 8 7 0 -0.492351 7.381515 6.489986 9 7 0 3.769309 4.254648 11.990078 10 6 0 3.060283 11.796643 5.583580 11 6 0 1.480209 12.213077 4.284105 12 6 0 -0.101826 10.427957 5.115921 13 6 0 -0.055076 9.191359 4.179727 14 6 0 -1.351190 8.339269 4.373895 15 6 0 -1.368955 7.117934 3.443993 16 6 0 -1.478354 7.879584 5.803363 17 6 0 -2.193849 7.228695 8.034176 18 6 0 -0.874538 7.012737 7.765498 19 6 0 2.985389 4.722461 11.278598 20 6 0 0.121014 6.429807 8.682267 21 6 0 -0.114466 6.371347 10.060182 22 6 0 0.818216 5.810024 10.914150 23 6 0 2.013884 5.301817 10.397237 24 6 0 2.264403 5.361837 9.023758 25 6 0 1.322469 5.922337 8.177972 26 6 0 0.069850 9.649357 2.730013 27 6 0 1.179023 9.294913 1.966267 28 6 0 1.283490 9.734327 0.658427 29 6 0 0.320698 10.524803 0.057914 30 6 0 -0.791106 10.885652 0.808383 31 6 0 -0.892896 10.445723 2.114704 32 1 0 4.018831 11.848034 6.080808 33 1 0 0.825157 12.618361 3.526570 34 1 0 0.912726 7.973419 5.322996 35 1 0 -2.207692 8.974785 4.140688 36 1 0 -2.744113 7.002914 8.934790 37 1 0 -1.027548 6.782128 10.475300 38 1 0 0.628881 5.770811 11.980400 39 1 0 3.191669 4.967635 8.624595 40 1 0 1.511228 5.963509 7.112523 41 1 0 1.954035 8.677472 2.398997 42 1 0 0.441070 10.847312 -0.969033 43 1 0 -1.579574 11.502604 0.394526 44 1 0 -0.929759 11.081047 4.841407 45 1 0 -0.239995 10.104691 6.146910 46 1 0 -0.486831 6.499187 3.616905 47 1 0 -2.259941 6.514104 3.627462 48 1 0 -1.377247 7.427880 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917669 0.000000 3 F 8.714957 5.416649 0.000000 4 O 4.647822 4.234228 4.799721 0.000000 5 N 5.481987 3.871527 5.596487 2.847571 0.000000 6 N 5.977062 5.175304 6.189756 3.085354 1.352498 7 N 7.665620 5.320554 5.658036 4.506164 2.188581 8 N 2.551363 5.245468 7.415650 2.764381 4.375218 9 N 9.342028 12.661518 13.163239 9.005364 10.139677 10 C 7.254530 5.837921 6.174904 4.068947 2.084567 11 C 6.630328 4.014816 5.259463 3.819776 1.343568 12 C 4.117861 2.996499 5.825893 2.421319 1.449167 13 C 4.045185 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994430 5.875227 2.438843 3.849285 15 C 3.697796 3.804145 5.594933 2.960280 5.057062 16 C 1.734572 4.218157 7.165847 2.938745 4.277906 17 C 1.718390 6.332751 9.531525 4.986587 5.953530 18 C 2.540040 6.338229 8.789419 4.083361 5.355023 19 C 8.187416 11.551489 12.267112 7.976861 9.148363 20 C 3.984813 7.620142 9.490182 4.756664 6.053976 21 C 4.699689 8.700242 10.839805 6.072716 7.038506 22 C 6.072295 9.922796 11.637622 6.957114 7.940362 23 C 6.758200 10.190967 11.223570 6.760836 7.982658 24 C 6.291555 9.292056 9.926923 5.609941 7.129658 25 C 4.977350 7.977265 8.988793 4.476154 6.116088 26 C 5.273566 2.370001 3.620760 2.360572 3.012954 27 C 6.427564 3.618461 2.346089 2.654421 3.657288 28 C 7.590274 4.070328 1.346323 4.037258 4.668828 29 C 7.835900 3.614004 2.350049 4.948423 5.139560 30 C 6.923950 2.343795 3.605861 4.797149 4.700817 31 C 5.610587 1.356957 4.059864 3.683406 3.672649 32 H 8.042806 6.912128 6.817743 4.792437 3.126631 33 H 6.810477 3.413904 5.071279 4.312417 2.133336 34 H 4.118826 4.772486 5.744959 0.977286 3.239588 35 H 2.847527 2.278025 6.220719 3.355049 4.117366 36 H 2.453644 7.245964 10.610121 6.049455 6.881821 37 H 4.423398 8.706363 11.363904 6.572784 7.289882 38 H 6.768924 10.780681 12.683300 7.976416 8.785456 39 H 7.115220 9.734308 9.769541 5.797296 7.455062 40 H 4.919298 7.364956 7.984286 3.632011 5.624690 41 H 6.569806 4.507250 2.584573 2.261055 3.778099 42 H 8.867504 4.502982 2.590871 5.991393 6.106903 43 H 7.360171 2.554598 4.506152 5.763594 5.427030 44 H 4.183793 2.295729 6.144332 3.359272 2.073749 45 H 3.538243 3.824603 6.766957 2.722084 2.044119 46 H 4.193697 4.642446 5.468644 2.623013 5.181009 47 H 3.433624 4.388224 6.570007 3.939716 5.961098 48 H 4.592894 3.472093 4.882123 3.366827 5.264961 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445708 6.432534 0.000000 9 N 9.149241 11.237226 7.628240 0.000000 10 C 1.317533 1.358382 5.739002 9.921070 0.000000 11 C 2.200630 1.319493 5.665765 11.311878 2.087747 12 C 2.439853 3.603090 3.364725 10.017458 3.477203 13 C 3.301320 4.419129 2.967160 9.999931 4.296950 14 C 4.615468 5.900646 2.476437 10.045391 5.733923 15 C 5.743520 6.938372 3.180563 10.374764 6.788689 16 C 4.729564 6.442542 1.300663 8.885582 5.999241 17 C 6.068745 8.068015 2.302818 7.749410 7.380886 18 C 5.264128 7.382436 1.381664 6.857073 6.567293 19 C 8.224875 10.370576 6.488147 1.157403 9.082009 20 C 5.637603 7.871224 2.467400 5.383584 6.858870 21 C 6.541162 8.786068 3.729549 4.825828 7.717049 22 C 7.255276 9.500326 4.874464 3.505105 8.323549 23 C 7.174317 9.384512 5.086548 2.591375 8.151626 24 C 6.358340 8.531246 4.254267 3.505662 7.339958 25 C 5.537514 7.735911 2.876121 4.827045 6.652694 26 C 4.023094 4.375569 4.426801 11.337445 4.657936 27 C 4.395572 4.489903 5.188315 11.514800 4.783591 28 C 5.476269 5.062869 6.534250 12.830140 5.627369 29 C 6.166306 5.513962 7.205058 13.913457 6.297292 30 C 5.907574 5.417267 6.681979 13.776716 6.202065 31 C 4.903128 4.865971 5.356575 12.553428 5.430075 32 H 2.098292 2.150992 6.361445 9.625032 1.081060 33 H 3.229555 2.145928 6.159726 12.257679 3.146792 34 H 3.250092 5.039173 1.920015 8.151031 4.392830 35 H 5.092198 6.131711 3.316640 10.936962 6.147876 36 H 6.943627 8.962553 3.345271 7.701455 8.240235 37 H 6.911817 9.107027 4.065517 5.629613 8.110774 38 H 8.082857 10.306014 5.830624 3.487281 9.118206 39 H 6.613865 8.678228 4.894423 3.488337 7.476656 40 H 5.131951 7.228356 2.532316 5.640006 6.225970 41 H 4.191097 4.563640 4.939686 10.716595 4.592883 42 H 7.111663 6.237858 8.277680 14.915728 7.120270 43 H 6.701014 6.082432 7.437745 14.683331 6.967138 44 H 3.266045 3.955227 4.073779 10.944609 4.121085 45 H 2.527240 4.182724 2.756279 9.189131 3.751251 46 H 5.641281 6.969495 3.005516 9.657261 6.671797 47 H 6.641868 7.926161 3.474308 10.554162 7.748316 48 H 6.090540 6.952418 4.187082 11.338843 6.994808 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799091 2.544432 1.563224 0.000000 15 C 5.897797 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976846 2.526394 1.506937 2.481674 17 C 7.239185 4.809164 4.825264 3.916773 4.665029 18 C 6.686439 4.391021 4.275004 3.672854 4.350968 19 C 10.358467 8.947747 8.922413 8.919762 9.277912 20 C 7.391716 5.362247 5.284889 4.937156 5.489357 21 C 8.368505 6.395465 6.521944 6.142969 6.775330 22 C 9.240932 7.469354 7.586074 7.340187 7.892883 23 C 9.242332 7.658057 7.620142 7.538600 7.942888 24 C 8.367721 6.821715 6.596200 6.599912 6.886141 25 C 7.400033 5.630753 5.345101 5.240326 5.575283 26 C 3.313152 2.515600 1.525463 2.537328 2.998004 27 C 3.738820 3.583948 2.536361 3.621037 3.662663 28 C 4.396413 4.719055 3.806065 4.763657 4.651919 29 C 4.696321 5.076548 4.348405 5.118541 5.091877 30 C 4.359080 4.386283 3.844259 4.417085 4.634226 31 C 3.668988 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464016 5.221949 6.637930 7.639036 33 H 1.080374 2.860630 3.598023 4.874944 5.922469 34 H 4.401822 2.664011 1.930566 2.481926 3.077104 35 H 4.909961 2.738149 2.163835 1.091724 2.153313 36 H 8.162081 5.770300 5.884797 4.952559 5.661550 37 H 8.609004 6.547670 6.810605 6.305282 7.047596 38 H 10.072760 8.327305 8.545083 8.269013 8.869968 39 H 8.617736 7.278256 6.938159 7.076294 7.229226 40 H 6.859885 5.149725 4.633964 4.619282 4.804817 41 H 4.034681 3.830461 2.733424 3.865116 3.816600 42 H 5.526354 6.123501 5.431213 6.168416 6.054688 43 H 4.999587 5.062625 4.689743 5.088636 5.344991 44 H 2.720299 1.089660 2.184906 2.813098 4.225154 45 H 3.297641 1.089280 2.176736 2.737710 4.183423 46 H 6.079716 4.222619 2.784057 2.169344 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884007 4.244486 2.834337 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027141 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869691 6.254445 5.761921 10.288487 6.767381 27 C 4.877306 7.243275 6.561746 10.530422 7.377864 28 C 6.126844 8.530636 7.910410 11.866057 8.755183 29 C 6.576014 8.989329 8.553949 12.910132 9.549259 30 C 5.870143 8.219070 7.962906 12.722903 9.093106 31 C 4.531449 6.861624 6.611898 11.479276 7.764565 32 H 6.785618 7.984443 7.082608 8.880248 7.163641 33 H 5.739857 7.647314 7.230525 11.274120 8.085496 34 H 2.440660 4.189978 3.175380 7.094636 3.780774 35 H 2.120350 4.267115 4.331994 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820232 2.742037 2.723898 4.581613 2.158308 38 H 6.858801 5.066154 4.644142 2.672956 3.401453 39 H 6.184489 5.870672 4.631904 2.673274 3.401499 40 H 3.784554 4.022156 2.686845 4.590156 2.148075 41 H 4.899758 7.145568 6.290588 9.775127 6.920365 42 H 7.639172 10.054599 9.629477 13.928095 10.619058 43 H 6.510916 8.775413 8.659515 13.611475 9.864680 44 H 3.387578 5.160651 5.010439 9.858876 6.122938 45 H 2.569564 3.956093 3.547203 8.105907 4.479190 46 H 2.769334 4.791489 4.198198 8.597360 5.102174 47 H 2.685136 4.464766 4.392188 9.447929 5.588122 48 H 3.436934 5.698763 5.407205 10.257753 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070867 9.025890 7.925283 6.718630 27 C 8.702403 9.609331 9.366058 8.152012 7.069662 28 C 10.082506 10.990746 10.724973 9.489974 8.430679 29 C 10.839093 11.846288 11.706753 10.527135 9.387310 30 C 10.316617 11.422717 11.445231 10.360553 9.133047 31 C 8.963097 10.091970 10.173961 9.140539 7.882390 32 H 7.931813 8.370346 8.093474 7.335511 6.839762 33 H 9.088243 10.046385 10.106975 9.216705 8.168207 34 H 5.105163 5.995850 5.839343 4.726841 3.539169 35 H 6.797050 8.065458 8.393854 7.543036 6.170829 36 H 2.929237 4.246298 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263817 9.056499 8.681616 7.414662 6.433210 42 H 11.915808 12.912264 12.744346 11.544299 10.425927 43 H 11.040890 12.199072 12.305158 11.267156 10.007160 44 H 7.076835 8.229053 8.540011 7.772007 6.543507 45 H 5.409928 6.503119 6.798003 6.086290 4.904956 46 H 6.455294 7.444990 7.325309 6.172269 4.940613 47 H 6.782576 7.941449 8.097226 7.135644 5.821597 48 H 7.837339 8.942412 8.944933 7.838000 6.554860 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626407 5.613589 6.430557 7.190437 7.201399 33 H 3.165435 3.688506 4.093162 4.082774 3.605985 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762652 4.037379 4.989128 5.046223 4.094190 36 H 7.308988 8.318928 9.601062 10.029741 9.215660 37 H 8.331551 9.142575 10.508443 11.151113 10.504480 38 H 10.046158 10.630372 12.013536 12.839046 12.368991 39 H 8.149255 8.192033 9.477464 10.607197 10.581994 40 H 5.905035 6.139427 7.478389 8.484709 8.322886 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987941 4.920310 4.975426 4.040135 45 H 3.460999 4.488555 5.708032 6.129172 5.423421 46 H 3.319645 3.649077 4.727871 5.433610 5.217419 47 H 4.007886 4.724292 5.633907 5.957103 5.405101 48 H 2.671975 3.194761 3.927395 4.236596 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466956 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023426 4.980995 0.000000 35 H 2.827889 7.126655 4.780268 3.483904 0.000000 36 H 7.860885 8.795329 8.574484 5.230622 5.211471 37 H 9.129054 8.392908 9.261695 5.632946 6.806452 38 H 11.022820 9.123025 10.880933 7.018054 8.931555 39 H 9.437785 7.382068 9.493358 5.012871 8.081817 40 H 7.130796 6.479209 7.590575 2.756874 5.632935 41 H 3.363414 5.279353 4.251634 3.182732 4.521267 42 H 3.383811 7.968819 4.847122 6.933350 6.052401 43 H 2.132495 7.987193 4.103333 6.554122 4.562689 44 H 2.799983 5.158772 2.678033 3.644727 2.561340 45 H 4.098935 4.602305 3.784081 2.559282 3.028769 46 H 4.242245 7.414983 6.258896 2.653839 3.060114 47 H 4.428868 8.596085 6.840319 3.882041 2.514176 48 H 3.069540 7.887991 5.750298 3.754823 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815262 10.099900 7.352054 5.457014 42 H 11.091010 12.233369 13.910210 11.583354 9.503069 43 H 9.723141 11.144937 13.113474 11.541430 9.239379 44 H 6.056306 7.087385 9.032895 8.286887 6.107831 45 H 4.864556 5.513132 7.318953 6.656169 4.598759 46 H 5.799048 6.885493 8.468966 6.399529 4.061839 47 H 5.351737 6.963010 8.869574 7.555326 5.164351 48 H 6.691930 8.110872 9.929641 8.105646 5.719864 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974531 4.513836 0.000000 45 H 4.571386 7.186932 6.069477 1.770137 0.000000 46 H 3.490853 6.387333 6.050785 4.763301 4.411521 47 H 4.893555 6.870220 5.983302 4.909177 4.829090 48 H 3.557938 5.131663 4.545017 4.417847 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724514 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4517723797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000003 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2362 2245. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000730 0.000000264 2 9 0.000000380 0.000001106 0.000000644 3 9 -0.000000327 0.000000398 -0.000000085 4 8 -0.000000097 -0.000000038 -0.000000117 5 7 0.000000719 -0.000000225 0.000000464 6 7 0.000000664 -0.000000463 0.000000225 7 7 0.000001199 -0.000000477 0.000000467 8 7 -0.000000250 0.000000098 -0.000000159 9 7 -0.000000449 -0.000002111 -0.000001108 10 6 0.000000881 -0.000000814 0.000000266 11 6 0.000000815 -0.000000213 0.000000539 12 6 0.000000553 0.000000208 0.000000362 13 6 -0.000000062 0.000000322 0.000000156 14 6 -0.000000163 0.000000714 0.000000136 15 6 -0.000000645 0.000000828 -0.000000057 16 6 -0.000000001 0.000000346 0.000000128 17 6 -0.000000066 0.000000243 0.000000038 18 6 -0.000000157 -0.000000072 -0.000000115 19 6 -0.000000497 -0.000001728 -0.000001019 20 6 -0.000000238 -0.000000502 -0.000000381 21 6 -0.000000113 -0.000000667 -0.000000321 22 6 -0.000000130 -0.000001090 -0.000000534 23 6 -0.000000299 -0.000001368 -0.000000728 24 6 -0.000000500 -0.000001181 -0.000000729 25 6 -0.000000435 -0.000000758 -0.000000572 26 6 0.000000009 0.000000563 0.000000231 27 6 -0.000000157 0.000000368 0.000000073 28 6 -0.000000206 0.000000595 0.000000093 29 6 -0.000000030 0.000000965 0.000000339 30 6 0.000000132 0.000001126 0.000000572 31 6 0.000000137 0.000000943 0.000000457 32 1 0.000000990 -0.000001126 0.000000190 33 1 0.000000908 0.000000231 0.000000615 34 1 -0.000000171 -0.000000156 -0.000000127 35 1 -0.000000003 0.000000941 0.000000362 36 1 -0.000000056 0.000000247 0.000000079 37 1 0.000000069 -0.000000495 -0.000000157 38 1 -0.000000060 -0.000001213 -0.000000508 39 1 -0.000000656 -0.000001359 -0.000000947 40 1 -0.000000534 -0.000000633 -0.000000578 41 1 -0.000000281 0.000000086 -0.000000151 42 1 -0.000000052 0.000001105 0.000000396 43 1 0.000000279 0.000001419 0.000000736 44 1 0.000000635 0.000000460 0.000000580 45 1 0.000000506 0.000000039 0.000000326 46 1 -0.000000749 0.000000548 -0.000000261 47 1 -0.000000753 0.000001045 -0.000000071 48 1 -0.000000639 0.000001013 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 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 0.000000122 RMS 0.000000031 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.91D-11 DEPred=-1.94D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.80315003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 0.00000 0.00000 0.00000 2.04291 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 2.70981 -0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 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 1.56250 -0.00000 0.00000 -0.00000 -0.00000 1.56250 A2 1.86276 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.497246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.926465 6.673663 2 9 0 -1.989268 10.819208 2.821678 3 9 0 2.367760 9.376073 -0.054734 4 8 0 1.084470 8.418417 4.470018 5 7 0 1.125821 11.197528 5.089251 6 7 0 2.143243 10.918533 5.935576 7 7 0 2.702124 12.623075 4.566784 8 7 0 -0.492352 7.381514 6.489983 9 7 0 3.769316 4.254648 11.990068 10 6 0 3.060271 11.796639 5.583612 11 6 0 1.480223 12.213061 4.284101 12 6 0 -0.101836 10.427962 5.115917 13 6 0 -0.055081 9.191363 4.179726 14 6 0 -1.351192 8.339267 4.373893 15 6 0 -1.368950 7.117932 3.443992 16 6 0 -1.478355 7.879584 5.803361 17 6 0 -2.193846 7.228701 8.034177 18 6 0 -0.874537 7.012740 7.765496 19 6 0 2.985395 4.722461 11.278590 20 6 0 0.121016 6.429808 8.682264 21 6 0 -0.114454 6.371364 10.060181 22 6 0 0.818229 5.810040 10.914148 23 6 0 2.013888 5.301817 10.397230 24 6 0 2.264397 5.361821 9.023748 25 6 0 1.322463 5.922323 8.177965 26 6 0 0.069846 9.649358 2.730012 27 6 0 1.179023 9.294917 1.966269 28 6 0 1.283492 9.734331 0.658428 29 6 0 0.320698 10.524804 0.057912 30 6 0 -0.791109 10.885649 0.808378 31 6 0 -0.892901 10.445720 2.114700 32 1 0 4.018810 11.848032 6.080857 33 1 0 0.825188 12.618336 3.526546 34 1 0 0.912722 7.973425 5.322997 35 1 0 -2.207696 8.974780 4.140684 36 1 0 -2.744109 7.002923 8.934794 37 1 0 -1.027529 6.782159 10.475302 38 1 0 0.628902 5.770841 11.980399 39 1 0 3.191657 4.967606 8.624583 40 1 0 1.511214 5.963482 7.112514 41 1 0 1.954036 8.677480 2.399002 42 1 0 0.441072 10.847312 -0.969034 43 1 0 -1.579578 11.502597 0.394519 44 1 0 -0.929766 11.081054 4.841396 45 1 0 -0.240014 10.104698 6.146906 46 1 0 -0.486824 6.499188 3.616907 47 1 0 -2.259934 6.514098 3.627461 48 1 0 -1.377242 7.427876 2.397741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917668 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647819 4.234228 4.799721 0.000000 5 N 5.481976 3.871537 5.596490 2.847563 0.000000 6 N 5.977038 5.175314 6.189783 3.085359 1.352498 7 N 7.665610 5.320573 5.658026 4.506142 2.188581 8 N 2.551363 5.245470 7.415647 2.764379 4.375214 9 N 9.342027 12.661520 13.163229 9.005360 10.139670 10 C 7.254509 5.837936 6.174922 4.068939 2.084568 11 C 6.630325 4.014832 5.259440 3.819753 1.343568 12 C 4.117854 2.996499 5.825892 2.421318 1.449167 13 C 4.045182 2.869713 4.882103 1.407228 2.499293 14 C 2.847113 2.994430 5.875228 2.438843 3.849284 15 C 3.697801 3.804144 5.594934 2.960280 5.057061 16 C 1.734571 4.218157 7.165847 2.938744 4.277902 17 C 1.718390 6.332751 9.531524 4.986583 5.953517 18 C 2.540040 6.338230 8.789416 4.083358 5.355014 19 C 8.187416 11.551491 12.267103 7.976857 9.148356 20 C 3.984813 7.620144 9.490178 4.756661 6.053968 21 C 4.699690 8.700239 10.839796 6.072707 7.038486 22 C 6.072296 9.922795 11.637611 6.957105 7.940343 23 C 6.758200 10.190968 11.223562 6.760832 7.982650 24 C 6.291554 9.292062 9.926920 5.609943 7.129663 25 C 4.977349 7.977271 8.988791 4.476158 6.116094 26 C 5.273564 2.370001 3.620760 2.360572 3.012959 27 C 6.427563 3.618461 2.346089 2.654422 3.657291 28 C 7.590274 4.070328 1.346323 4.037259 4.668832 29 C 7.835900 3.614004 2.350049 4.948423 5.139567 30 C 6.923951 2.343795 3.605861 4.797149 4.700826 31 C 5.610587 1.356957 4.059864 3.683406 3.672657 32 H 8.042780 6.912144 6.817773 4.792433 3.126631 33 H 6.810484 3.413922 5.071229 4.312388 2.133336 34 H 4.118822 4.772486 5.744959 0.977286 3.239582 35 H 2.847527 2.278026 6.220721 3.355049 4.117369 36 H 2.453645 7.245963 10.610120 6.049451 6.881807 37 H 4.423399 8.706357 11.363892 6.572770 7.289852 38 H 6.768925 10.780677 12.683287 7.976404 8.785430 39 H 7.115219 9.734316 9.769541 5.797304 7.455076 40 H 4.919296 7.364965 7.984290 3.632024 5.624709 41 H 6.569805 4.507250 2.584573 2.261055 3.778098 42 H 8.867505 4.502982 2.590871 5.991393 6.106910 43 H 7.360172 2.554598 4.506152 5.763594 5.427040 44 H 4.183795 2.295728 6.144325 3.359272 2.073750 45 H 3.538229 3.824598 6.766958 2.722087 2.044118 46 H 4.193702 4.642445 5.468644 2.623015 5.181006 47 H 3.433633 4.388224 6.570008 3.939717 5.961097 48 H 4.592899 3.472092 4.882124 3.366828 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445697 6.432521 0.000000 9 N 9.149226 11.237198 7.628240 0.000000 10 C 1.317532 1.358382 5.738987 9.921041 0.000000 11 C 2.200630 1.319493 5.665758 11.311862 2.087747 12 C 2.439852 3.603090 3.364730 10.017463 3.477203 13 C 3.301326 4.419123 2.967161 9.999930 4.296950 14 C 4.615468 5.900643 2.476436 10.045389 5.733921 15 C 5.743523 6.938365 3.180559 10.374757 6.788687 16 C 4.729552 6.442533 1.300663 8.885581 5.999229 17 C 6.068717 8.067999 2.302818 7.749410 7.380859 18 C 5.264106 7.382420 1.381663 6.857072 6.567269 19 C 8.224860 10.370549 6.488146 1.157403 9.081981 20 C 5.637583 7.871203 2.467400 5.383584 6.858844 21 C 6.541124 8.786035 3.729548 4.825828 7.717005 22 C 7.255241 9.500290 4.874463 3.505105 8.323505 23 C 7.174300 9.384486 5.086547 2.591375 8.151598 24 C 6.358343 8.531233 4.254268 3.505661 7.339948 25 C 5.537518 7.735902 2.876122 4.827044 6.652687 26 C 4.023110 4.375569 4.426801 11.337443 4.657949 27 C 4.395594 4.489894 5.188313 11.514794 4.783605 28 C 5.476294 5.062866 6.534248 12.830132 5.627388 29 C 6.166330 5.513969 7.205057 13.913452 6.297315 30 C 5.907594 5.417282 6.681979 13.776713 6.202087 31 C 4.903143 4.865984 5.356575 12.553427 5.430092 32 H 2.098292 2.150992 6.361427 9.624994 1.081060 33 H 3.229555 2.145928 6.159722 12.257666 3.146792 34 H 3.250091 5.039153 1.920012 8.151028 4.392819 35 H 5.092198 6.131717 3.316640 10.936962 6.147878 36 H 6.943594 8.962536 3.345271 7.701455 8.240204 37 H 6.911764 9.106986 4.065515 5.629613 8.110719 38 H 8.082812 10.305972 5.830622 3.487281 9.118152 39 H 6.613883 8.678224 4.894424 3.488336 7.476661 40 H 5.131975 7.228360 2.532318 5.640006 6.225981 41 H 4.191119 4.563621 4.939683 10.716587 4.592891 42 H 7.111688 6.237866 8.277679 14.915722 7.120295 43 H 6.701032 6.082453 7.437746 14.683330 6.967161 44 H 3.266042 3.955233 4.073790 10.944620 4.121085 45 H 2.527232 4.182724 2.756285 9.189143 3.751246 46 H 5.641284 6.969480 3.005511 9.657251 6.671792 47 H 6.641867 7.926156 3.474304 10.554154 7.748313 48 H 6.090548 6.952414 4.187078 11.338835 6.994811 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.390976 1.551715 0.000000 14 C 4.799089 2.544433 1.563225 0.000000 15 C 5.897789 3.918828 2.562552 1.535152 0.000000 16 C 5.462634 2.976847 2.526394 1.506937 2.481674 17 C 7.239178 4.809160 4.825262 3.916773 4.665032 18 C 6.686430 4.391022 4.275003 3.672853 4.350966 19 C 10.358451 8.947752 8.922413 8.919760 9.277905 20 C 7.391705 5.362250 5.284888 4.937155 5.489354 21 C 8.368484 6.395459 6.521938 6.142967 6.775329 22 C 9.240911 7.469351 7.586069 7.340185 7.892880 23 C 9.242318 7.658062 7.620141 7.538598 7.942882 24 C 8.367716 6.821729 6.596205 6.599912 6.886132 25 C 7.400031 5.630768 5.345106 5.240326 5.575274 26 C 3.313144 2.515600 1.525463 2.537328 2.998003 27 C 3.738800 3.583947 2.536361 3.621037 3.662663 28 C 4.396397 4.719054 3.806065 4.763658 4.651920 29 C 4.696315 5.076547 4.348405 5.118542 5.091878 30 C 4.359085 4.386282 3.844259 4.417086 4.634226 31 C 3.668993 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464015 5.221952 6.637928 7.639035 33 H 1.080374 2.860631 3.598008 4.874942 5.922457 34 H 4.401804 2.664013 1.930566 2.481925 3.077102 35 H 4.909968 2.738150 2.163835 1.091724 2.153313 36 H 8.162075 5.770296 5.884794 4.952560 5.661553 37 H 8.608977 6.547655 6.810594 6.305279 7.047597 38 H 10.072734 8.327297 8.545075 8.269010 8.869967 39 H 8.617738 7.278277 6.938168 7.076294 7.229215 40 H 6.859892 5.149749 4.633977 4.619283 4.804805 41 H 4.034654 3.830461 2.733424 3.865116 3.816600 42 H 5.526349 6.123499 5.431213 6.168417 6.054689 43 H 4.999598 5.062624 4.689743 5.088637 5.344992 44 H 2.720307 1.089660 2.184906 2.813104 4.225158 45 H 3.297644 1.089280 2.176736 2.737707 4.183421 46 H 6.079702 4.222620 2.784057 2.169344 1.091279 47 H 6.848221 4.710756 3.511996 2.171224 1.091846 48 H 5.884000 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717570 3.027143 2.500934 3.716512 1.399113 22 C 5.973060 4.402207 3.771730 2.451989 2.418992 23 C 6.320148 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933602 3.763195 2.452127 2.418944 25 C 4.161033 3.753895 2.487156 3.717376 1.398332 26 C 3.869691 6.254443 5.761919 10.288485 6.767379 27 C 4.877305 7.243273 6.561743 10.530416 7.377860 28 C 6.126844 8.530635 7.910408 11.866050 8.755179 29 C 6.576014 8.989329 8.553948 12.910127 9.549257 30 C 5.870144 8.219070 7.962906 12.722901 9.093105 31 C 4.531449 6.861624 6.611897 11.479275 7.764565 32 H 6.785603 7.984409 7.082578 8.880211 7.163607 33 H 5.739858 7.647318 7.230524 11.274109 8.085491 34 H 2.440657 4.189974 3.175376 7.094633 3.780770 35 H 2.120351 4.267115 4.331994 9.797964 5.703133 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820230 2.742040 2.723898 4.581614 2.158307 38 H 6.858800 5.066156 4.644142 2.672956 3.401453 39 H 6.184490 5.870670 4.631903 2.673274 3.401499 40 H 3.784554 4.022153 2.686844 4.590156 2.148075 41 H 4.899757 7.145565 6.290584 9.775120 6.920360 42 H 7.639172 10.054599 9.629475 13.928090 10.619055 43 H 6.510917 8.775414 8.659515 13.611474 9.864681 44 H 3.387586 5.160656 5.010448 9.858887 6.122948 45 H 2.569561 3.956085 3.547204 8.105919 4.479196 46 H 2.769334 4.791491 4.198196 8.597351 5.102169 47 H 2.685137 4.464771 4.392187 9.447921 5.588118 48 H 3.436934 5.698766 5.407203 10.257746 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031849 9.070861 9.025887 7.925285 6.718633 27 C 8.702394 9.609322 9.366053 8.152012 7.069663 28 C 10.082497 10.990737 10.724967 9.489973 8.430679 29 C 10.839087 11.846281 11.706749 10.527135 9.387311 30 C 10.316612 11.422712 11.445229 10.360555 9.133050 31 C 8.963093 10.091966 10.173960 9.140542 7.882394 32 H 7.931758 8.370291 8.093437 7.335497 6.839751 33 H 9.088233 10.046372 10.106966 9.216700 8.168205 34 H 5.105154 5.995842 5.839340 4.726844 3.539173 35 H 6.797049 8.065458 8.393854 7.543037 6.170830 36 H 2.929240 4.246300 5.260324 5.271267 4.275218 37 H 1.083874 2.131766 3.383449 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263806 9.056488 8.681609 7.414660 6.433210 42 H 11.915801 12.912256 12.744341 11.544299 10.425927 43 H 11.040886 12.199068 12.305157 11.267159 10.007164 44 H 7.076838 8.229057 8.540022 7.772025 6.543526 45 H 5.409923 6.503119 6.798014 6.086311 4.904977 46 H 6.455291 7.444985 7.325301 6.172257 4.940601 47 H 6.782577 7.941448 8.097219 7.135632 5.821585 48 H 7.837337 8.942409 8.944927 7.837991 6.554852 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626423 5.613610 6.430585 7.190467 7.201426 33 H 3.165412 3.688465 4.093119 4.082745 3.605975 34 H 3.200432 3.617303 4.999646 5.880574 5.636122 35 H 2.762653 4.037380 4.989130 5.046224 4.094191 36 H 7.308986 8.318926 9.601061 10.029741 9.215660 37 H 8.331541 9.142564 10.508432 11.151103 10.504472 38 H 10.046149 10.630360 12.013524 12.839036 12.368983 39 H 8.149261 8.192036 9.477466 10.607199 10.581999 40 H 5.905044 6.139434 7.478394 8.484715 8.322893 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987936 4.920304 4.975419 4.040129 45 H 3.460999 4.488557 5.708032 6.129171 5.423419 46 H 3.319645 3.649076 4.727871 5.433610 5.217420 47 H 4.007885 4.724292 5.633908 5.957105 5.405102 48 H 2.671975 3.194761 3.927396 4.236597 3.850430 31 32 33 34 35 31 C 0.000000 32 H 6.466976 0.000000 33 H 3.108922 4.161381 0.000000 34 H 4.434602 5.023417 4.980974 0.000000 35 H 2.827890 7.126656 4.780277 3.483904 0.000000 36 H 7.860884 8.795289 8.574490 5.230617 5.211472 37 H 9.129045 8.392840 9.261681 5.632933 6.806450 38 H 11.022813 9.122957 10.880917 7.018043 8.931553 39 H 9.437792 7.382072 9.493356 5.012879 8.081818 40 H 7.130804 6.479220 7.590578 2.756888 5.632937 41 H 3.363414 5.279370 4.251588 3.182731 4.521268 42 H 3.383811 7.968853 4.847093 6.933350 6.052402 43 H 2.132495 7.987221 4.103335 6.554122 4.562691 44 H 2.799979 5.158772 2.678046 3.644731 2.561346 45 H 4.098932 4.602300 3.784088 2.559288 3.028764 46 H 4.242245 7.414980 6.258875 2.653837 3.060114 47 H 4.428868 8.596082 6.840313 3.882039 2.514176 48 H 3.069540 7.887997 5.750284 3.754822 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317013 0.000000 38 H 4.708603 2.455982 0.000000 39 H 6.282679 4.951696 4.298186 0.000000 40 H 4.744356 4.292294 4.950949 2.470224 0.000000 41 H 8.221513 8.815248 10.099887 7.352056 5.457021 42 H 11.091010 12.233360 13.910200 11.583356 9.503074 43 H 9.723142 11.144930 13.113468 11.541435 9.239386 44 H 6.056310 7.087380 9.032894 8.286910 6.107856 45 H 4.864546 5.513117 7.318947 6.656197 4.598790 46 H 5.799051 6.885493 8.468963 6.399514 4.061823 47 H 5.351743 6.963017 8.869577 7.555310 5.164333 48 H 6.691933 8.110872 9.929639 8.105635 5.719853 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478703 5.974524 4.513831 0.000000 45 H 4.571389 7.186930 6.069473 1.770137 0.000000 46 H 3.490853 6.387334 6.050785 4.763305 4.411521 47 H 4.893555 6.870221 5.983303 4.909182 4.829088 48 H 3.557939 5.131665 4.545018 4.417849 4.744987 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522790135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2960 2784. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000183 0.000000697 0.000000297 2 9 0.000000356 0.000001126 0.000000673 3 9 -0.000000339 0.000000379 -0.000000092 4 8 -0.000000114 -0.000000078 -0.000000179 5 7 0.000000797 -0.000000130 0.000000468 6 7 0.000000834 -0.000000879 0.000000035 7 7 0.000001030 -0.000000448 0.000000432 8 7 -0.000000266 0.000000154 -0.000000044 9 7 -0.000000542 -0.000002065 -0.000001168 10 6 0.000000829 -0.000000699 0.000000315 11 6 0.000000737 -0.000000057 0.000000574 12 6 0.000000524 0.000000314 0.000000392 13 6 0.000000033 0.000000189 0.000000225 14 6 -0.000000117 0.000000790 0.000000066 15 6 -0.000000683 0.000000792 -0.000000083 16 6 0.000000078 0.000000322 0.000000122 17 6 0.000000025 0.000000189 0.000000024 18 6 -0.000000187 -0.000000088 -0.000000060 19 6 -0.000000172 -0.000001905 -0.000000748 20 6 -0.000000252 -0.000000485 -0.000000418 21 6 -0.000000121 -0.000000714 -0.000000379 22 6 -0.000000409 -0.000001032 -0.000000455 23 6 -0.000000375 -0.000001320 -0.000000815 24 6 -0.000000443 -0.000001106 -0.000000960 25 6 -0.000000499 -0.000000658 -0.000000558 26 6 0.000000057 0.000000600 0.000000199 27 6 -0.000000157 0.000000364 0.000000044 28 6 -0.000000249 0.000000619 0.000000097 29 6 -0.000000013 0.000000936 0.000000365 30 6 0.000000155 0.000001142 0.000000558 31 6 0.000000160 0.000000951 0.000000397 32 1 0.000001005 -0.000001168 0.000000175 33 1 0.000000941 0.000000228 0.000000730 34 1 -0.000000190 -0.000000129 -0.000000135 35 1 -0.000000005 0.000000967 0.000000373 36 1 -0.000000067 0.000000241 0.000000052 37 1 0.000000069 -0.000000568 -0.000000151 38 1 -0.000000065 -0.000001277 -0.000000493 39 1 -0.000000594 -0.000001326 -0.000000930 40 1 -0.000000491 -0.000000607 -0.000000543 41 1 -0.000000306 0.000000077 -0.000000149 42 1 -0.000000051 0.000001101 0.000000397 43 1 0.000000281 0.000001433 0.000000745 44 1 0.000000647 0.000000431 0.000000583 45 1 0.000000458 0.000000066 0.000000356 46 1 -0.000000736 0.000000559 -0.000000250 47 1 -0.000000748 0.000001057 -0.000000068 48 1 -0.000000643 0.000001016 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 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 0.000000413 RMS 0.000000100 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 4.55D-12 DEPred=-7.50D-12 R=-6.07D-01 Trust test=-6.07D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.56980159D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20058 0.79942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 -0.00000 -0.00000 0.00000 -0.00000 3.24729 R3 2.56428 0.00000 0.00000 -0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 -0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 -0.00000 0.00000 -0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 -0.00000 0.00000 2.48978 R11 2.56697 0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 0.00000 0.00000 2.49348 R13 2.45790 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0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 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 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 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 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.017244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978064 7.926450 6.673658 2 9 0 -1.989262 10.819215 2.821685 3 9 0 2.367753 9.376067 -0.054739 4 8 0 1.084469 8.418407 4.470014 5 7 0 1.125830 11.197522 5.089248 6 7 0 2.143261 10.918518 5.935559 7 7 0 2.702124 12.623078 4.566781 8 7 0 -0.492352 7.381516 6.489984 9 7 0 3.769316 4.254664 11.990078 10 6 0 3.060284 11.796631 5.583594 11 6 0 1.480221 12.213066 4.284106 12 6 0 -0.101828 10.427957 5.115920 13 6 0 -0.055079 9.191359 4.179726 14 6 0 -1.351193 8.339269 4.373893 15 6 0 -1.368959 7.117936 3.443990 16 6 0 -1.478356 7.879582 5.803361 17 6 0 -2.193851 7.228687 8.034172 18 6 0 -0.874539 7.012735 7.765495 19 6 0 2.985395 4.722474 11.278598 20 6 0 0.121014 6.429808 8.682265 21 6 0 -0.114464 6.371351 10.060181 22 6 0 0.818219 5.810031 10.914149 23 6 0 2.013887 5.301825 10.397236 24 6 0 2.264406 5.361843 9.023756 25 6 0 1.322470 5.922340 8.177971 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179021 9.294913 1.966266 28 6 0 1.283488 9.734329 0.658426 29 6 0 0.320697 10.524807 0.057914 30 6 0 -0.791107 10.885655 0.808383 31 6 0 -0.892898 10.445724 2.114704 32 1 0 4.018828 11.848019 6.080829 33 1 0 0.825176 12.618349 3.526564 34 1 0 0.912723 7.973419 5.322995 35 1 0 -2.207695 8.974786 4.140689 36 1 0 -2.744115 7.002903 8.934786 37 1 0 -1.027547 6.782131 10.475298 38 1 0 0.628885 5.770821 11.980399 39 1 0 3.191672 4.967642 8.624594 40 1 0 1.511229 5.963509 7.112521 41 1 0 1.954033 8.677472 2.398996 42 1 0 0.441070 10.847316 -0.969033 43 1 0 -1.579574 11.502607 0.394527 44 1 0 -0.929758 11.081050 4.841403 45 1 0 -0.240002 10.104691 6.146909 46 1 0 -0.486835 6.499188 3.616900 47 1 0 -2.259945 6.514106 3.627459 48 1 0 -1.377253 7.427883 2.397739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917673 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647822 4.234228 4.799721 0.000000 5 N 5.481990 3.871532 5.596488 2.847568 0.000000 6 N 5.977059 5.175308 6.189768 3.085355 1.352498 7 N 7.665624 5.320562 5.658033 4.506154 2.188581 8 N 2.551363 5.245468 7.415649 2.764379 4.375212 9 N 9.342028 12.661516 13.163236 9.005361 10.139662 10 C 7.254529 5.837928 6.174912 4.068943 2.084567 11 C 6.630334 4.014823 5.259454 3.819766 1.343568 12 C 4.117866 2.996499 5.825892 2.421319 1.449167 13 C 4.045187 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994431 5.875228 2.438843 3.849284 15 C 3.697793 3.804143 5.594934 2.960281 5.057062 16 C 1.734572 4.218158 7.165847 2.938745 4.277905 17 C 1.718390 6.332754 9.531525 4.986587 5.953529 18 C 2.540040 6.338230 8.789418 4.083360 5.355018 19 C 8.187416 11.551487 12.267109 7.976858 9.148349 20 C 3.984813 7.620142 9.490181 4.756663 6.053968 21 C 4.699689 8.700240 10.839803 6.072714 7.038496 22 C 6.072295 9.922794 11.637619 6.957111 7.940350 23 C 6.758200 10.190965 11.223567 6.760833 7.982645 24 C 6.291555 9.292055 9.926921 5.609939 7.129647 25 C 4.977350 7.977265 8.988791 4.476153 6.116079 26 C 5.273568 2.370001 3.620760 2.360572 3.012956 27 C 6.427565 3.618461 2.346089 2.654421 3.657290 28 C 7.590275 4.070328 1.346323 4.037258 4.668830 29 C 7.835902 3.614004 2.350049 4.948423 5.139563 30 C 6.923953 2.343795 3.605861 4.797149 4.700821 31 C 5.610590 1.356957 4.059864 3.683406 3.672653 32 H 8.042802 6.912135 6.817756 4.792434 3.126631 33 H 6.810488 3.413913 5.071259 4.312405 2.133336 34 H 4.118826 4.772486 5.744959 0.977286 3.239582 35 H 2.847527 2.278026 6.220721 3.355049 4.117366 36 H 2.453644 7.245967 10.610121 6.049455 6.881821 37 H 4.423398 8.706362 11.363902 6.572781 7.289872 38 H 6.768924 10.780678 12.683297 7.976413 8.785443 39 H 7.115220 9.734307 9.769539 5.797295 7.455051 40 H 4.919298 7.364957 7.984285 3.632010 5.624683 41 H 6.569806 4.507250 2.584573 2.261055 3.778099 42 H 8.867506 4.502982 2.590871 5.991392 6.106907 43 H 7.360174 2.554598 4.506152 5.763594 5.427034 44 H 4.183804 2.295728 6.144328 3.359272 2.073749 45 H 3.538246 3.824600 6.766958 2.722086 2.044119 46 H 4.193694 4.642444 5.468642 2.623014 5.181008 47 H 3.433619 4.388224 6.570008 3.939717 5.961098 48 H 4.592891 3.472091 4.882125 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445698 6.432524 0.000000 9 N 9.149219 11.237197 7.628240 0.000000 10 C 1.317532 1.358382 5.738990 9.921040 0.000000 11 C 2.200630 1.319493 5.665758 11.311857 2.087747 12 C 2.439853 3.603090 3.364724 10.017452 3.477203 13 C 3.301322 4.419126 2.967159 9.999928 4.296950 14 C 4.615467 5.900645 2.476437 10.045391 5.733922 15 C 5.743521 6.938369 3.180566 10.374769 6.788688 16 C 4.729558 6.442539 1.300663 8.885581 5.999235 17 C 6.068737 8.068013 2.302818 7.749410 7.380879 18 C 5.264117 7.382428 1.381664 6.857073 6.567281 19 C 8.224855 10.370549 6.488147 1.157403 9.081981 20 C 5.637588 7.871209 2.467400 5.383584 6.858853 21 C 6.541144 8.786052 3.729549 4.825828 7.717028 22 C 7.255256 9.500305 4.874464 3.505105 8.323524 23 C 7.174297 9.384488 5.086547 2.591375 8.151601 24 C 6.358324 8.531223 4.254268 3.505662 7.339934 25 C 5.537500 7.735892 2.876121 4.827045 6.652675 26 C 4.023101 4.375570 4.426800 11.337442 4.657942 27 C 4.395581 4.489900 5.188314 11.514797 4.783597 28 C 5.476280 5.062868 6.534249 12.830136 5.627377 29 C 6.166316 5.513966 7.205058 13.913454 6.297302 30 C 5.907583 5.417274 6.681979 13.776713 6.202075 31 C 4.903134 4.865977 5.356574 12.553425 5.430082 32 H 2.098292 2.150992 6.361431 9.624995 1.081060 33 H 3.229555 2.145928 6.159721 12.257661 3.146792 34 H 3.250088 5.039161 1.920013 8.151028 4.392821 35 H 5.092197 6.131713 3.316640 10.936961 6.147876 36 H 6.943619 8.962553 3.345271 7.701455 8.240228 37 H 6.911798 9.107013 4.065516 5.629613 8.110754 38 H 8.082835 10.305993 5.830623 3.487281 9.118180 39 H 6.613850 8.678203 4.894424 3.488337 7.476633 40 H 5.131942 7.228339 2.532318 5.640006 6.225954 41 H 4.191106 4.563632 4.939685 10.716592 4.592887 42 H 7.111674 6.237862 8.277680 14.915724 7.120281 43 H 6.701022 6.082442 7.437745 14.683328 6.967148 44 H 3.266044 3.955229 4.073782 10.944606 4.121085 45 H 2.527237 4.182724 2.756277 9.189128 3.751249 46 H 5.641282 6.969488 3.005519 9.657267 6.671795 47 H 6.641867 7.926159 3.474311 10.554168 7.748314 48 H 6.090543 6.952417 4.187084 11.338847 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390981 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462636 2.976848 2.526394 1.506937 2.481674 17 C 7.239187 4.809167 4.825265 3.916773 4.665028 18 C 6.686434 4.391022 4.275004 3.672854 4.350969 19 C 10.358448 8.947742 8.922410 8.919762 9.277916 20 C 7.391706 5.362245 5.284887 4.937156 5.489360 21 C 8.368494 6.395462 6.521942 6.142969 6.775332 22 C 9.240918 7.469350 7.586072 7.340187 7.892886 23 C 9.242316 7.658053 7.620140 7.538600 7.942892 24 C 8.367705 6.821712 6.596199 6.599913 6.886145 25 C 7.400020 5.630752 5.345100 5.240327 5.575286 26 C 3.313150 2.515600 1.525463 2.537328 2.998003 27 C 3.738812 3.583947 2.536361 3.621037 3.662663 28 C 4.396407 4.719054 3.806065 4.763658 4.651919 29 C 4.696319 5.076547 4.348405 5.118542 5.091877 30 C 4.359083 4.386282 3.844259 4.417085 4.634225 31 C 3.668991 3.103773 2.557281 3.122679 3.614943 32 H 3.131453 4.464016 5.221950 6.637928 7.639036 33 H 1.080374 2.860630 3.598018 4.874944 5.922465 34 H 4.401812 2.664010 1.930566 2.481926 3.077107 35 H 4.909964 2.738148 2.163835 1.091724 2.153313 36 H 8.162085 5.770304 5.884798 4.952560 5.661548 37 H 8.608996 6.547667 6.810602 6.305281 7.047597 38 H 10.072746 8.327301 8.545080 8.269013 8.869971 39 H 8.617718 7.278254 6.938158 7.076295 7.229231 40 H 6.859873 5.149725 4.633964 4.619283 4.804821 41 H 4.034670 3.830461 2.733424 3.865116 3.816601 42 H 5.526353 6.123500 5.431213 6.168417 6.054688 43 H 4.999593 5.062624 4.689743 5.088637 5.344991 44 H 2.720301 1.089660 2.184906 2.813101 4.225155 45 H 3.297642 1.089280 2.176736 2.737708 4.183422 46 H 6.079710 4.222620 2.784057 2.169344 1.091279 47 H 6.848224 4.710755 3.511996 2.171224 1.091846 48 H 5.884004 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451990 2.418992 23 C 6.320149 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487156 3.717377 1.398332 26 C 3.869691 6.254445 5.761921 10.288485 6.767380 27 C 4.877306 7.243275 6.561745 10.530419 7.377862 28 C 6.126845 8.530636 7.910410 11.866054 8.755181 29 C 6.576015 8.989330 8.553949 12.910129 9.549258 30 C 5.870144 8.219072 7.962907 12.722900 9.093105 31 C 4.531450 6.861626 6.611898 11.479273 7.764565 32 H 6.785611 7.984433 7.082593 8.880214 7.163619 33 H 5.739859 7.647320 7.230524 11.274104 8.085489 34 H 2.440659 4.189978 3.175378 7.094634 3.780772 35 H 2.120350 4.267115 4.331994 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742038 2.723898 4.581614 2.158308 38 H 6.858800 5.066154 4.644142 2.672956 3.401453 39 H 6.184490 5.870671 4.631903 2.673274 3.401499 40 H 3.784554 4.022155 2.686845 4.590156 2.148075 41 H 4.899757 7.145567 6.290587 9.775124 6.920363 42 H 7.639173 10.054600 9.629476 13.928092 10.619057 43 H 6.510918 8.775416 8.659515 13.611472 9.864680 44 H 3.387584 5.160659 5.010444 9.858874 6.122940 45 H 2.569564 3.956095 3.547203 8.105905 4.479189 46 H 2.769334 4.791489 4.198200 8.597366 5.102178 47 H 2.685136 4.464764 4.392189 9.447934 5.588125 48 H 3.436934 5.698762 5.407206 10.257758 6.537295 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031853 9.070864 9.025887 7.925281 6.718629 27 C 8.702400 9.609328 9.366056 8.152010 7.069660 28 C 10.082504 10.990743 10.724970 9.489973 8.430678 29 C 10.839091 11.846286 11.706750 10.527133 9.387309 30 C 10.316615 11.422714 11.445228 10.360551 9.133046 31 C 8.963096 10.091968 10.173959 9.140537 7.882390 32 H 7.931787 8.370316 8.093443 7.335483 6.839739 33 H 9.088237 10.046375 10.106962 9.216691 8.168196 34 H 5.105161 5.995847 5.839341 4.726839 3.539167 35 H 6.797049 8.065457 8.393853 7.543036 6.170829 36 H 2.929238 4.246298 5.260324 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263814 9.056496 8.681613 7.414660 6.433208 42 H 11.915806 12.912261 12.744343 11.544297 10.425926 43 H 11.040888 12.199070 12.305156 11.267155 10.007160 44 H 7.076836 8.229053 8.540010 7.772007 6.543509 45 H 5.409925 6.503116 6.798001 6.086290 4.904956 46 H 6.455297 7.444994 7.325315 6.172274 4.940617 47 H 6.782579 7.941452 8.097231 7.135649 5.821601 48 H 7.837341 8.942415 8.944938 7.838004 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626414 5.613598 6.430569 7.190450 7.201411 33 H 3.165427 3.688490 4.093145 4.082763 3.605982 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046224 4.094191 36 H 7.308989 8.318928 9.601063 10.029742 9.215662 37 H 8.331549 9.142573 10.508441 11.151111 10.504478 38 H 10.046155 10.630368 12.013533 12.839043 12.368988 39 H 8.149254 8.192031 9.477463 10.607195 10.581993 40 H 5.905035 6.139426 7.478388 8.484709 8.322886 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975422 4.040131 45 H 3.460999 4.488556 5.708032 6.129171 5.423420 46 H 3.319644 3.649075 4.727870 5.433608 5.217418 47 H 4.007886 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927396 4.236596 3.850429 31 32 33 34 35 31 C 0.000000 32 H 6.466965 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023418 4.980984 0.000000 35 H 2.827890 7.126654 4.780272 3.483905 0.000000 36 H 7.860887 8.795318 8.574493 5.230622 5.211472 37 H 9.129052 8.392883 9.261691 5.632943 6.806450 38 H 11.022817 9.122992 10.880924 7.018051 8.931553 39 H 9.437784 7.382041 9.493342 5.012870 8.081817 40 H 7.130797 6.479190 7.590563 2.756874 5.632936 41 H 3.363414 5.279360 4.251616 3.182732 4.521268 42 H 3.383811 7.968833 4.847111 6.933351 6.052403 43 H 2.132495 7.987206 4.103335 6.554122 4.562691 44 H 2.799980 5.158772 2.678038 3.644728 2.561342 45 H 4.098933 4.602304 3.784083 2.559283 3.028765 46 H 4.242244 7.414981 6.258887 2.653842 3.060114 47 H 4.428868 8.596084 6.840317 3.882043 2.514176 48 H 3.069539 7.887994 5.750293 3.754826 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744359 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815259 10.099897 7.352051 5.457013 42 H 11.091012 12.233367 13.910207 11.583352 9.503069 43 H 9.723144 11.144935 13.113471 11.541429 9.239379 44 H 6.056315 7.087386 9.032894 8.286886 6.107833 45 H 4.864558 5.513129 7.318949 6.656169 4.598762 46 H 5.799047 6.885495 8.468971 6.399535 4.061844 47 H 5.351734 6.963012 8.869578 7.555332 5.164355 48 H 6.691928 8.110873 9.929644 8.105652 5.719868 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478704 5.974527 4.513833 0.000000 45 H 4.571388 7.186931 6.069475 1.770137 0.000000 46 H 3.490852 6.387332 6.050783 4.763302 4.411522 47 H 4.893555 6.870221 5.983302 4.909179 4.829089 48 H 3.557940 5.131664 4.545016 4.417847 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520539007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000005 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3005 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2604 447. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000703 0.000000250 2 9 0.000000349 0.000001114 0.000000657 3 9 -0.000000347 0.000000396 -0.000000088 4 8 -0.000000149 -0.000000052 -0.000000112 5 7 0.000000707 -0.000000238 0.000000498 6 7 0.000000672 -0.000000545 0.000000135 7 7 0.000001194 -0.000000476 0.000000476 8 7 -0.000000250 0.000000101 -0.000000142 9 7 -0.000000474 -0.000002101 -0.000001123 10 6 0.000000894 -0.000000783 0.000000288 11 6 0.000000799 -0.000000164 0.000000528 12 6 0.000000526 0.000000224 0.000000392 13 6 0.000000041 0.000000359 0.000000153 14 6 -0.000000164 0.000000657 0.000000159 15 6 -0.000000613 0.000000829 -0.000000065 16 6 -0.000000088 0.000000434 0.000000070 17 6 -0.000000072 0.000000239 0.000000051 18 6 -0.000000180 -0.000000083 -0.000000092 19 6 -0.000000418 -0.000001764 -0.000000958 20 6 -0.000000230 -0.000000504 -0.000000366 21 6 -0.000000093 -0.000000697 -0.000000317 22 6 -0.000000157 -0.000001102 -0.000000522 23 6 -0.000000377 -0.000001326 -0.000000747 24 6 -0.000000489 -0.000001152 -0.000000775 25 6 -0.000000417 -0.000000750 -0.000000561 26 6 0.000000031 0.000000557 0.000000217 27 6 -0.000000199 0.000000390 0.000000063 28 6 -0.000000203 0.000000585 0.000000130 29 6 -0.000000030 0.000000957 0.000000343 30 6 0.000000143 0.000001141 0.000000544 31 6 0.000000208 0.000000901 0.000000483 32 1 0.000000986 -0.000001130 0.000000178 33 1 0.000000913 0.000000220 0.000000635 34 1 -0.000000166 -0.000000136 -0.000000157 35 1 -0.000000012 0.000000936 0.000000362 36 1 -0.000000050 0.000000236 0.000000070 37 1 0.000000055 -0.000000510 -0.000000155 38 1 -0.000000057 -0.000001231 -0.000000525 39 1 -0.000000642 -0.000001350 -0.000000939 40 1 -0.000000529 -0.000000622 -0.000000578 41 1 -0.000000292 0.000000088 -0.000000156 42 1 -0.000000053 0.000001104 0.000000394 43 1 0.000000274 0.000001429 0.000000730 44 1 0.000000657 0.000000443 0.000000592 45 1 0.000000502 0.000000060 0.000000323 46 1 -0.000000768 0.000000554 -0.000000270 47 1 -0.000000757 0.000001044 -0.000000073 48 1 -0.000000640 0.000001012 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 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 0.000000120 RMS 0.000000019 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.91D-11 DEPred=-4.02D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.18748139D-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= 2.49234572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00000 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 -0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 0.00000 0.00000 0.00000 0.00000 2.11322 A5 2.25993 -0.00000 0.00000 -0.00000 -0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 0.00000 0.00000 0.00000 0.00000 2.00638 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 0.00000 0.00000 0.00000 0.00000 1.85717 A18 1.92680 0.00000 0.00000 -0.00000 -0.00000 1.92680 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89646 -0.00000 0.00000 -0.00000 -0.00000 1.89646 A21 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A22 1.92452 -0.00000 0.00000 0.00000 0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 -0.00000 -0.00000 1.91184 A25 1.91407 -0.00000 0.00000 -0.00000 -0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 0.00000 0.00000 1.94767 A28 1.93271 0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 -0.00000 -0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15748 0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A43 2.10940 0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 -0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 0.00000 0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 A59 2.09560 0.00000 0.00000 -0.00000 -0.00000 2.09560 A60 2.08962 0.00000 0.00000 0.00000 0.00000 2.08962 A61 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 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 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 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 2.06803 0.00000 0.00000 -0.00000 -0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 0.00000 0.00000 0.00000 0.00000 2.14054 A75 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 0.00000 0.00000 0.00000 2.09966 A77 2.12216 0.00000 0.00000 0.00000 0.00000 2.12216 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 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A81 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 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 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 -0.00000 0.00000 -0.00000 -0.00000 3.14187 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 -3.11454 D5 1.27100 0.00000 0.00000 -0.00000 -0.00000 1.27100 D6 -0.83644 -0.00000 0.00000 -0.00000 -0.00000 -0.83645 D7 -2.93526 -0.00000 0.00000 -0.00000 -0.00000 -2.93527 D8 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D9 3.11824 -0.00000 0.00000 -0.00000 -0.00000 3.11824 D10 -0.00150 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 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.768174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978070 7.926433 6.673652 2 9 0 -1.989261 10.819221 2.821689 3 9 0 2.367748 9.376066 -0.054743 4 8 0 1.084466 8.418403 4.470010 5 7 0 1.125835 11.197515 5.089252 6 7 0 2.143263 10.918507 5.935564 7 7 0 2.702138 12.623062 4.566785 8 7 0 -0.492353 7.381519 6.489984 9 7 0 3.769323 4.254688 11.990084 10 6 0 3.060291 11.796614 5.583600 11 6 0 1.480233 12.213055 4.284108 12 6 0 -0.101826 10.427955 5.115921 13 6 0 -0.055081 9.191358 4.179725 14 6 0 -1.351197 8.339271 4.373893 15 6 0 -1.368968 7.117940 3.443986 16 6 0 -1.478358 7.879579 5.803359 17 6 0 -2.193856 7.228672 8.034166 18 6 0 -0.874541 7.012731 7.765493 19 6 0 2.985400 4.722492 11.278602 20 6 0 0.121014 6.429809 8.682264 21 6 0 -0.114469 6.371345 10.060179 22 6 0 0.818216 5.810031 10.914149 23 6 0 2.013891 5.301838 10.397238 24 6 0 2.264414 5.361862 9.023760 25 6 0 1.322476 5.922353 8.177972 26 6 0 0.069845 9.649358 2.730012 27 6 0 1.179017 9.294912 1.966264 28 6 0 1.283484 9.734329 0.658425 29 6 0 0.320695 10.524811 0.057915 30 6 0 -0.791108 10.885661 0.808385 31 6 0 -0.892899 10.445728 2.114706 32 1 0 4.018835 11.847998 6.080836 33 1 0 0.825191 12.618341 3.526564 34 1 0 0.912721 7.973417 5.322993 35 1 0 -2.207697 8.974791 4.140692 36 1 0 -2.744121 7.002881 8.934777 37 1 0 -1.027557 6.782116 10.475294 38 1 0 0.628879 5.770815 11.980398 39 1 0 3.191685 4.967671 8.624600 40 1 0 1.511238 5.963527 7.112524 41 1 0 1.954028 8.677468 2.398992 42 1 0 0.441067 10.847322 -0.969032 43 1 0 -1.579574 11.502616 0.394531 44 1 0 -0.929753 11.081052 4.841404 45 1 0 -0.240003 10.104688 6.146909 46 1 0 -0.486845 6.499190 3.616892 47 1 0 -2.259955 6.514111 3.627456 48 1 0 -1.377264 7.427890 2.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917680 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.482001 3.871534 5.596490 2.847566 0.000000 6 N 5.977067 5.175310 6.189773 3.085355 1.352498 7 N 7.665636 5.320566 5.658031 4.506149 2.188581 8 N 2.551363 5.245467 7.415649 2.764377 4.375204 9 N 9.342028 12.661511 13.163235 9.005359 10.139643 10 C 7.254538 5.837930 6.174915 4.068940 2.084567 11 C 6.630348 4.014827 5.259451 3.819761 1.343568 12 C 4.117878 2.996498 5.825892 2.421319 1.449167 13 C 4.045191 2.869713 4.882103 1.407228 2.499293 14 C 2.847112 2.994431 5.875228 2.438843 3.849283 15 C 3.697785 3.804142 5.594933 2.960282 5.057061 16 C 1.734572 4.218160 7.165847 2.938745 4.277905 17 C 1.718390 6.332758 9.531525 4.986588 5.953535 18 C 2.540040 6.338230 8.789418 4.083360 5.355015 19 C 8.187416 11.551482 12.267108 7.976856 9.148331 20 C 3.984813 7.620141 9.490181 4.756662 6.053959 21 C 4.699689 8.700240 10.839805 6.072716 7.038493 22 C 6.072295 9.922793 11.637621 6.957113 7.940342 23 C 6.758200 10.190961 11.223567 6.760832 7.982629 24 C 6.291555 9.292050 9.926919 5.609934 7.129625 25 C 4.977351 7.977261 8.988789 4.476148 6.116060 26 C 5.273571 2.370001 3.620760 2.360572 3.012958 27 C 6.427566 3.618460 2.346089 2.654421 3.657291 28 C 7.590276 4.070327 1.346324 4.037258 4.668832 29 C 7.835904 3.614004 2.350049 4.948423 5.139566 30 C 6.923957 2.343795 3.605861 4.797149 4.700823 31 C 5.610595 1.356957 4.059864 3.683406 3.672655 32 H 8.042810 6.912138 6.817761 4.792432 3.126631 33 H 6.810503 3.413917 5.071251 4.312400 2.133337 34 H 4.118828 4.772486 5.744960 0.977286 3.239577 35 H 2.847528 2.278027 6.220722 3.355049 4.117366 36 H 2.453644 7.245972 10.610121 6.049457 6.881830 37 H 4.423398 8.706364 11.363906 6.572786 7.289877 38 H 6.768923 10.780677 12.683300 7.976416 8.785438 39 H 7.115220 9.734301 9.769534 5.797287 7.455024 40 H 4.919299 7.364952 7.984281 3.632001 5.624659 41 H 6.569806 4.507250 2.584573 2.261054 3.778099 42 H 8.867508 4.502982 2.590871 5.991392 6.106909 43 H 7.360179 2.554598 4.506152 5.763594 5.427037 44 H 4.183820 2.295727 6.144326 3.359272 2.073749 45 H 3.538257 3.824598 6.766959 2.722088 2.044119 46 H 4.193686 4.642442 5.468639 2.623015 5.181007 47 H 3.433606 4.388223 6.570008 3.939717 5.961097 48 H 4.592884 3.472089 4.882126 3.366831 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445688 6.432514 0.000000 9 N 9.149195 11.237168 7.628240 0.000000 10 C 1.317532 1.358382 5.738979 9.921009 0.000000 11 C 2.200630 1.319493 5.665750 11.311835 2.087747 12 C 2.439853 3.603090 3.364719 10.017442 3.477203 13 C 3.301323 4.419125 2.967157 9.999924 4.296949 14 C 4.615466 5.900643 2.476438 10.045392 5.733920 15 C 5.743521 6.938367 3.180571 10.374779 6.788687 16 C 4.729556 6.442538 1.300663 8.885582 5.999233 17 C 6.068741 8.068019 2.302818 7.749411 7.380883 18 C 5.264111 7.382424 1.381664 6.857073 6.567275 19 C 8.224831 10.370522 6.488147 1.157403 9.081953 20 C 5.637576 7.871198 2.467400 5.383584 6.858839 21 C 6.541138 8.786047 3.729549 4.825828 7.717021 22 C 7.255245 9.500294 4.874464 3.505105 8.323511 23 C 7.174277 9.384466 5.086548 2.591375 8.151576 24 C 6.358296 8.531193 4.254268 3.505662 7.339902 25 C 5.537476 7.735867 2.876121 4.827045 6.652647 26 C 4.023103 4.375570 4.426799 11.337439 4.657944 27 C 4.395585 4.489898 5.188313 11.514795 4.783599 28 C 5.476285 5.062868 6.534248 12.830135 5.627380 29 C 6.166321 5.513967 7.205057 13.913452 6.297306 30 C 5.907586 5.417277 6.681978 13.776709 6.202079 31 C 4.903137 4.865980 5.356573 12.553421 5.430086 32 H 2.098292 2.150992 6.361420 9.624958 1.081060 33 H 3.229555 2.145928 6.159715 12.257641 3.146792 34 H 3.250081 5.039152 1.920012 8.151026 4.392813 35 H 5.092195 6.131714 3.316639 10.936960 6.147875 36 H 6.943625 8.962563 3.345271 7.701455 8.240235 37 H 6.911800 9.107017 4.065516 5.629613 8.110757 38 H 8.082828 10.305986 5.830623 3.487281 9.118171 39 H 6.613815 8.678164 4.894424 3.488337 7.476591 40 H 5.131911 7.228308 2.532318 5.640006 6.225920 41 H 4.191110 4.563628 4.939684 10.716591 4.592887 42 H 7.111679 6.237864 8.277680 14.915722 7.120286 43 H 6.701026 6.082446 7.437745 14.683324 6.967153 44 H 3.266043 3.955230 4.073780 10.944596 4.121085 45 H 2.527237 4.182725 2.756272 9.189118 3.751249 46 H 5.641282 6.969484 3.005527 9.657282 6.671793 47 H 6.641866 7.926157 3.474317 10.554181 7.748313 48 H 6.090545 6.952417 4.187089 11.338859 6.994810 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390979 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897792 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976850 2.526395 1.506938 2.481673 17 C 7.239195 4.809175 4.825268 3.916773 4.665025 18 C 6.686432 4.391022 4.275004 3.672855 4.350971 19 C 10.358427 8.947732 8.922407 8.919763 9.277926 20 C 7.391697 5.362242 5.284886 4.937157 5.489365 21 C 8.368491 6.395462 6.521943 6.142970 6.775336 22 C 9.240910 7.469347 7.586072 7.340188 7.892892 23 C 9.242298 7.658045 7.620137 7.538601 7.942901 24 C 8.367681 6.821700 6.596193 6.599914 6.886157 25 C 7.400000 5.630741 5.345095 5.240328 5.575296 26 C 3.313148 2.515600 1.525463 2.537328 2.998002 27 C 3.738809 3.583948 2.536361 3.621037 3.662662 28 C 4.396405 4.719054 3.806065 4.763658 4.651918 29 C 4.696319 5.076547 4.348405 5.118542 5.091876 30 C 4.359084 4.386282 3.844259 4.417086 4.634224 31 C 3.668992 3.103772 2.557281 3.122679 3.614941 32 H 3.131453 4.464015 5.221949 6.637926 7.639035 33 H 1.080374 2.860630 3.598015 4.874943 5.922463 34 H 4.401804 2.664008 1.930565 2.481928 3.077112 35 H 4.909964 2.738147 2.163834 1.091724 2.153313 36 H 8.162096 5.770314 5.884802 4.952559 5.661544 37 H 8.609001 6.547672 6.810606 6.305281 7.047598 38 H 10.072742 8.327300 8.545081 8.269013 8.869976 39 H 8.617687 7.278238 6.938151 7.076297 7.229245 40 H 6.859847 5.149710 4.633957 4.619285 4.804834 41 H 4.034665 3.830462 2.733424 3.865115 3.816600 42 H 5.526353 6.123499 5.431213 6.168417 6.054687 43 H 4.999595 5.062624 4.689743 5.088637 5.344990 44 H 2.720302 1.089660 2.184906 2.813102 4.225156 45 H 3.297642 1.089280 2.176736 2.737707 4.183422 46 H 6.079706 4.222620 2.784056 2.169343 1.091279 47 H 6.848223 4.710755 3.511996 2.171224 1.091846 48 H 5.884003 4.244486 2.834338 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431485 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699674 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753896 2.487157 3.717377 1.398332 26 C 3.869692 6.254448 5.761921 10.288482 6.767379 27 C 4.877306 7.243277 6.561746 10.530417 7.377862 28 C 6.126845 8.530638 7.910410 11.866052 8.755181 29 C 6.576015 8.989332 8.553950 12.910127 9.549258 30 C 5.870145 8.219074 7.962908 12.722897 9.093105 31 C 4.531451 6.861629 6.611899 11.479270 7.764564 32 H 6.785608 7.984435 7.082585 8.880180 7.163603 33 H 5.739861 7.647330 7.230523 11.274086 8.085483 34 H 2.440660 4.189979 3.175379 7.094631 3.780771 35 H 2.120350 4.267115 4.331993 9.797962 5.703131 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742037 2.723898 4.581613 2.158308 38 H 6.858800 5.066154 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784555 4.022156 2.686846 4.590156 2.148075 41 H 4.899757 7.145567 6.290587 9.775124 6.920363 42 H 7.639173 10.054602 9.629477 13.928090 10.619057 43 H 6.510919 8.775419 8.659516 13.611469 9.864679 44 H 3.387588 5.160670 5.010447 9.858866 6.122939 45 H 2.569565 3.956103 3.547204 8.105895 4.479185 46 H 2.769334 4.791486 4.198204 8.597380 5.102186 47 H 2.685135 4.464758 4.392191 9.447946 5.588131 48 H 3.436934 5.698759 5.407209 10.257768 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031854 9.070865 9.025885 7.925277 6.718625 27 C 8.702402 9.609329 9.366055 8.152007 7.069657 28 C 10.082505 10.990745 10.724969 9.489970 8.430675 29 C 10.839093 11.846286 11.706749 10.527130 9.387306 30 C 10.316616 11.422714 11.445226 10.360548 9.133043 31 C 8.963096 10.091967 10.173956 9.140533 7.882386 32 H 7.931778 8.370300 8.093414 7.335445 6.839708 33 H 9.088236 10.046369 10.106947 9.216670 8.168178 34 H 5.105162 5.995848 5.839339 4.726835 3.539162 35 H 6.797048 8.065456 8.393852 7.543035 6.170829 36 H 2.929238 4.246298 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263816 9.056498 8.681613 7.414656 6.433205 42 H 11.915807 12.912262 12.744342 11.544295 10.425923 43 H 11.040889 12.199069 12.305153 11.267151 10.007157 44 H 7.076838 8.229052 8.540003 7.771997 6.543501 45 H 5.409926 6.503114 6.797993 6.086278 4.904945 46 H 6.455304 7.445003 7.325328 6.172289 4.940631 47 H 6.782581 7.941458 8.097241 7.135663 5.821614 48 H 7.837345 8.942421 8.944947 7.838015 6.554874 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626416 5.613601 6.430574 7.190455 7.201416 33 H 3.165423 3.688483 4.093138 4.082759 3.605982 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762654 4.037381 4.989131 5.046226 4.094193 36 H 7.308992 8.318930 9.601064 10.029745 9.215666 37 H 8.331552 9.142577 10.508444 11.151114 10.504481 38 H 10.046156 10.630371 12.013535 12.839044 12.368988 39 H 8.149248 8.192025 9.477458 10.607190 10.581987 40 H 5.905030 6.139421 7.478383 8.484705 8.322882 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739876 3.987936 4.920305 4.975419 4.040129 45 H 3.460999 4.488557 5.708033 6.129171 5.423419 46 H 3.319642 3.649073 4.727867 5.433605 5.217415 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194763 3.927397 4.236596 3.850427 31 32 33 34 35 31 C 0.000000 32 H 6.466968 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023410 4.980977 0.000000 35 H 2.827892 7.126653 4.780274 3.483905 0.000000 36 H 7.860891 8.795324 8.574506 5.230623 5.211472 37 H 9.129054 8.392884 9.261698 5.632947 6.806448 38 H 11.022817 9.122981 10.880921 7.018053 8.931551 39 H 9.437778 7.381992 9.493314 5.012863 8.081817 40 H 7.130792 6.479153 7.590541 2.756864 5.632936 41 H 3.363414 5.279362 4.251608 3.182733 4.521268 42 H 3.383811 7.968840 4.847107 6.933351 6.052404 43 H 2.132495 7.987211 4.103337 6.554122 4.562692 44 H 2.799978 5.158772 2.678039 3.644727 2.561342 45 H 4.098932 4.602304 3.784084 2.559283 3.028761 46 H 4.242241 7.414979 6.258882 2.653848 3.060114 47 H 4.428867 8.596082 6.840316 3.882047 2.514177 48 H 3.069538 7.887995 5.750291 3.754832 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317007 0.000000 38 H 4.708600 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744359 4.292295 4.950949 2.470224 0.000000 41 H 8.221516 8.815263 10.099900 7.352046 5.457007 42 H 11.091014 12.233370 13.910209 11.583348 9.503066 43 H 9.723148 11.144938 13.113471 11.541423 9.239375 44 H 6.056329 7.087393 9.032894 8.286872 6.107822 45 H 4.864569 5.513134 7.318949 6.656154 4.598747 46 H 5.799043 6.885499 8.468978 6.399552 4.061861 47 H 5.351726 6.963011 8.869582 7.555349 5.164372 48 H 6.691924 8.110874 9.929649 8.105665 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478703 5.974524 4.513830 0.000000 45 H 4.571390 7.186930 6.069473 1.770137 0.000000 46 H 3.490850 6.387329 6.050781 4.763303 4.411523 47 H 4.893555 6.870221 5.983302 4.909180 4.829088 48 H 3.557942 5.131663 4.545014 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299127 0.0724516 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4522388527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000009 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3517 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000039 0.000000737 0.000000282 2 9 0.000000345 0.000001093 0.000000654 3 9 -0.000000393 0.000000420 -0.000000044 4 8 -0.000000145 -0.000000005 -0.000000111 5 7 0.000000743 -0.000000051 0.000000267 6 7 0.000000811 -0.000000671 0.000000265 7 7 0.000000853 -0.000000542 0.000000426 8 7 -0.000000144 -0.000000070 -0.000000021 9 7 -0.000000460 -0.000002134 -0.000001110 10 6 0.000000931 -0.000000783 0.000000351 11 6 0.000000984 0.000000003 0.000000487 12 6 0.000000439 0.000000140 0.000000392 13 6 0.000000139 0.000000298 0.000000186 14 6 -0.000000214 0.000000586 0.000000124 15 6 -0.000000570 0.000000849 -0.000000058 16 6 -0.000000226 0.000000502 0.000000091 17 6 -0.000000072 0.000000289 0.000000050 18 6 -0.000000152 -0.000000046 -0.000000231 19 6 -0.000000481 -0.000001709 -0.000001009 20 6 -0.000000236 -0.000000504 -0.000000309 21 6 -0.000000102 -0.000000656 -0.000000365 22 6 -0.000000117 -0.000001104 -0.000000537 23 6 -0.000000339 -0.000001360 -0.000000733 24 6 -0.000000490 -0.000001186 -0.000000735 25 6 -0.000000433 -0.000000763 -0.000000566 26 6 -0.000000010 0.000000565 0.000000255 27 6 -0.000000111 0.000000378 -0.000000010 28 6 -0.000000151 0.000000571 0.000000091 29 6 -0.000000058 0.000000953 0.000000378 30 6 0.000000174 0.000001123 0.000000506 31 6 0.000000117 0.000000979 0.000000468 32 1 0.000000997 -0.000001134 0.000000184 33 1 0.000000945 0.000000166 0.000000718 34 1 -0.000000186 -0.000000143 -0.000000161 35 1 -0.000000038 0.000000940 0.000000342 36 1 -0.000000037 0.000000252 0.000000059 37 1 0.000000070 -0.000000497 -0.000000161 38 1 -0.000000054 -0.000001224 -0.000000513 39 1 -0.000000658 -0.000001362 -0.000000937 40 1 -0.000000544 -0.000000620 -0.000000580 41 1 -0.000000284 0.000000087 -0.000000141 42 1 -0.000000054 0.000001098 0.000000404 43 1 0.000000281 0.000001414 0.000000736 44 1 0.000000627 0.000000465 0.000000579 45 1 0.000000515 0.000000041 0.000000382 46 1 -0.000000767 0.000000548 -0.000000268 47 1 -0.000000767 0.000001044 -0.000000069 48 1 -0.000000639 0.000001024 -0.000000008 ------------------------------------------------------------------- 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 0.000000172 RMS 0.000000037 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -3.32D-11 DEPred=-1.77D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.70528950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49234567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27786 R2 3.24729 -0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 0.00000 -0.00000 -0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 -0.00000 0.00000 0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.56250 A2 1.86276 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.180420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978055 7.926478 6.673668 2 9 0 -1.989264 10.819206 2.821681 3 9 0 2.367763 9.376071 -0.054734 4 8 0 1.084474 8.418413 4.470018 5 7 0 1.125822 11.197533 5.089243 6 7 0 2.143260 10.918535 5.935547 7 7 0 2.702100 12.623106 4.566773 8 7 0 -0.492351 7.381511 6.489985 9 7 0 3.769304 4.254627 11.990070 10 6 0 3.060273 11.796657 5.583581 11 6 0 1.480199 12.213084 4.284103 12 6 0 -0.101830 10.427959 5.115919 13 6 0 -0.055076 9.191360 4.179727 14 6 0 -1.351188 8.339266 4.373894 15 6 0 -1.368945 7.117929 3.443996 16 6 0 -1.478352 7.879585 5.803364 17 6 0 -2.193844 7.228713 8.034182 18 6 0 -0.874536 7.012742 7.765499 19 6 0 2.985385 4.722445 11.278593 20 6 0 0.121014 6.429806 8.682267 21 6 0 -0.114457 6.371359 10.060184 22 6 0 0.818223 5.810030 10.914150 23 6 0 2.013881 5.301806 10.397233 24 6 0 2.264393 5.361813 9.023752 25 6 0 1.322461 5.922319 8.177968 26 6 0 0.069851 9.649357 2.730014 27 6 0 1.179027 9.294916 1.966270 28 6 0 1.283495 9.734329 0.658429 29 6 0 0.320701 10.524801 0.057913 30 6 0 -0.791106 10.885646 0.808380 31 6 0 -0.892897 10.445718 2.114702 32 1 0 4.018820 11.848052 6.080811 33 1 0 0.825147 12.618364 3.526566 34 1 0 0.912726 7.973420 5.322997 35 1 0 -2.207691 8.974778 4.140684 36 1 0 -2.744106 7.002940 8.934800 37 1 0 -1.027533 6.782153 10.475304 38 1 0 0.628894 5.770827 11.980401 39 1 0 3.191652 4.967598 8.624586 40 1 0 1.511214 5.963481 7.112518 41 1 0 1.954041 8.677479 2.399002 42 1 0 0.441074 10.847309 -0.969034 43 1 0 -1.579575 11.502595 0.394521 44 1 0 -0.929766 11.081046 4.841404 45 1 0 -0.240000 10.104695 6.146909 46 1 0 -0.486820 6.499184 3.616913 47 1 0 -2.259930 6.514096 3.627463 48 1 0 -1.377235 7.427872 2.397744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917661 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647819 4.234228 4.799721 0.000000 5 N 5.481971 3.871528 5.596485 2.847571 0.000000 6 N 5.977047 5.175305 6.189754 3.085354 1.352498 7 N 7.665604 5.320555 5.658034 4.506165 2.188581 8 N 2.551363 5.245469 7.415650 2.764382 4.375224 9 N 9.342027 12.661523 13.163237 9.005365 10.139692 10 C 7.254515 5.837922 6.174902 4.068948 2.084567 11 C 6.630312 4.014816 5.259460 3.819776 1.343568 12 C 4.117846 2.996500 5.825892 2.421319 1.449167 13 C 4.045179 2.869713 4.882103 1.407228 2.499294 14 C 2.847113 2.994430 5.875228 2.438843 3.849285 15 C 3.697806 3.804146 5.594935 2.960278 5.057062 16 C 1.734571 4.218155 7.165848 2.938745 4.277905 17 C 1.718390 6.332746 9.531525 4.986584 5.953519 18 C 2.540040 6.338228 8.789418 4.083360 5.355022 19 C 8.187416 11.551493 12.267110 7.976862 9.148377 20 C 3.984813 7.620143 9.490182 4.756664 6.053981 21 C 4.699689 8.700240 10.839801 6.072711 7.038502 22 C 6.072295 9.922796 11.637617 6.957110 7.940362 23 C 6.758200 10.190970 11.223568 6.760836 7.982669 24 C 6.291555 9.292062 9.926926 5.609946 7.129680 25 C 4.977350 7.977270 8.988796 4.476161 6.116108 26 C 5.273562 2.370001 3.620760 2.360572 3.012953 27 C 6.427562 3.618461 2.346089 2.654422 3.657287 28 C 7.590273 4.070328 1.346323 4.037259 4.668827 29 C 7.835897 3.614004 2.350049 4.948423 5.139559 30 C 6.923946 2.343795 3.605861 4.797149 4.700816 31 C 5.610582 1.356957 4.059864 3.683406 3.672648 32 H 8.042790 6.912129 6.817741 4.792438 3.126631 33 H 6.810462 3.413904 5.071276 4.312417 2.133336 34 H 4.118822 4.772486 5.744959 0.977286 3.239592 35 H 2.847526 2.278024 6.220719 3.355049 4.117367 36 H 2.453644 7.245957 10.610121 6.049451 6.881806 37 H 4.423399 8.706358 11.363897 6.572776 7.289868 38 H 6.768924 10.780679 12.683293 7.976410 8.785450 39 H 7.115219 9.734317 9.769546 5.797306 7.455093 40 H 4.919297 7.364964 7.984294 3.632024 5.624720 41 H 6.569806 4.507250 2.584573 2.261055 3.778097 42 H 8.867502 4.502982 2.590871 5.991393 6.106902 43 H 7.360166 2.554598 4.506152 5.763594 5.427029 44 H 4.183776 2.295730 6.144331 3.359272 2.073749 45 H 3.538227 3.824604 6.766956 2.722084 2.044119 46 H 4.193706 4.642448 5.468648 2.623012 5.181009 47 H 3.433641 4.388224 6.570009 3.939715 5.961098 48 H 4.592904 3.472096 4.882124 3.366824 5.264960 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445715 6.432540 0.000000 9 N 9.149259 11.237246 7.628240 0.000000 10 C 1.317532 1.358383 5.739008 9.921091 0.000000 11 C 2.200630 1.319493 5.665771 11.311894 2.087747 12 C 2.439853 3.603090 3.364730 10.017468 3.477203 13 C 3.301320 4.419129 2.967162 9.999934 4.296950 14 C 4.615469 5.900647 2.476436 10.045389 5.733924 15 C 5.743519 6.938372 3.180557 10.374752 6.788689 16 C 4.729562 6.442540 1.300663 8.885581 5.999239 17 C 6.068733 8.068003 2.302818 7.749410 7.380874 18 C 5.264127 7.382436 1.381663 6.857072 6.567292 19 C 8.224892 10.370594 6.488147 1.157403 9.082029 20 C 5.637609 7.871229 2.467400 5.383584 6.858876 21 C 6.541157 8.786063 3.729549 4.825828 7.717043 22 C 7.255276 9.500325 4.874464 3.505105 8.323548 23 C 7.174331 9.384526 5.086547 2.591375 8.151642 24 C 6.358367 8.531273 4.254267 3.505662 7.339987 25 C 5.537539 7.735934 2.876121 4.827044 6.652720 26 C 4.023093 4.375569 4.426802 11.337447 4.657936 27 C 4.395571 4.489902 5.188316 11.514800 4.783591 28 C 5.476268 5.062867 6.534250 12.830139 5.627367 29 C 6.166305 5.513960 7.205059 13.913458 6.297291 30 C 5.907573 5.417267 6.681980 13.776718 6.202065 31 C 4.903127 4.865971 5.356576 12.553431 5.430075 32 H 2.098292 2.150992 6.361452 9.625056 1.081060 33 H 3.229555 2.145928 6.159730 12.257694 3.146792 34 H 3.250097 5.039178 1.920015 8.151032 4.392836 35 H 5.092200 6.131713 3.316641 10.936963 6.147878 36 H 6.943612 8.962538 3.345271 7.701455 8.240219 37 H 6.911800 9.107010 4.065516 5.629613 8.110756 38 H 8.082850 10.306007 5.830623 3.487281 9.118198 39 H 6.613903 8.678267 4.894423 3.488336 7.476699 40 H 5.131988 7.228390 2.532317 5.640006 6.226008 41 H 4.191096 4.563638 4.939687 10.716594 4.592882 42 H 7.111662 6.237856 8.277680 14.915728 7.120269 43 H 6.701014 6.082432 7.437746 14.683334 6.967138 44 H 3.266044 3.955227 4.073784 10.944619 4.121084 45 H 2.527239 4.182724 2.756286 9.189142 3.751250 46 H 5.641280 6.969495 3.005507 9.657245 6.671797 47 H 6.641867 7.926162 3.474302 10.554149 7.748316 48 H 6.090538 6.952418 4.187076 11.338830 6.994807 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390985 1.551715 0.000000 14 C 4.799092 2.544433 1.563225 0.000000 15 C 5.897797 3.918828 2.562551 1.535151 0.000000 16 C 5.462636 2.976844 2.526393 1.506937 2.481674 17 C 7.239174 4.809153 4.825260 3.916772 4.665034 18 C 6.686438 4.391020 4.275003 3.672853 4.350965 19 C 10.358481 8.947756 8.922416 8.919760 9.277901 20 C 7.391720 5.362250 5.284889 4.937155 5.489351 21 C 8.368500 6.395461 6.521940 6.142968 6.775327 22 C 9.240932 7.469354 7.586072 7.340186 7.892877 23 C 9.242345 7.658065 7.620144 7.538598 7.942879 24 C 8.367744 6.821730 6.596206 6.599911 6.886128 25 C 7.400053 5.630768 5.345107 5.240325 5.575271 26 C 3.313152 2.515600 1.525463 2.537328 2.998005 27 C 3.738818 3.583947 2.536361 3.621037 3.662664 28 C 4.396411 4.719054 3.806065 4.763658 4.651921 29 C 4.696319 5.076548 4.348405 5.118542 5.091880 30 C 4.359079 4.386283 3.844259 4.417085 4.634228 31 C 3.668988 3.103773 2.557281 3.122679 3.614945 32 H 3.131453 4.464016 5.221950 6.637931 7.639036 33 H 1.080374 2.860630 3.598023 4.874944 5.922470 34 H 4.401826 2.664014 1.930566 2.481924 3.077098 35 H 4.909962 2.738151 2.163835 1.091724 2.153313 36 H 8.162067 5.770288 5.884792 4.952560 5.661556 37 H 8.608989 6.547659 6.810598 6.305280 7.047596 38 H 10.072755 8.327302 8.545079 8.269012 8.869964 39 H 8.617768 7.278277 6.938169 7.076293 7.229211 40 H 6.859914 5.149746 4.633975 4.619281 4.804801 41 H 4.034679 3.830461 2.733424 3.865116 3.816601 42 H 5.526352 6.123500 5.431213 6.168417 6.054691 43 H 4.999587 5.062625 4.689743 5.088636 5.344994 44 H 2.720299 1.089660 2.184906 2.813099 4.225154 45 H 3.297641 1.089280 2.176736 2.737711 4.183423 46 H 6.079717 4.222619 2.784057 2.169344 1.091279 47 H 6.848226 4.710755 3.511996 2.171224 1.091846 48 H 5.884007 4.244486 2.834336 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226181 0.000000 21 C 4.717571 3.027141 2.500934 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265709 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452127 2.418944 25 C 4.161033 3.753896 2.487156 3.717376 1.398332 26 C 3.869691 6.254441 5.761920 10.288489 6.767381 27 C 4.877306 7.243274 6.561745 10.530422 7.377863 28 C 6.126845 8.530635 7.910410 11.866056 8.755182 29 C 6.576014 8.989327 8.553948 12.910133 9.549259 30 C 5.870143 8.219067 7.962906 12.722905 9.093106 31 C 4.531448 6.861621 6.611897 11.479278 7.764566 32 H 6.785617 7.984431 7.082607 8.880270 7.163648 33 H 5.739855 7.647303 7.230524 11.274133 8.085500 34 H 2.440658 4.189975 3.175378 7.094637 3.780774 35 H 2.120351 4.267115 4.331995 9.797965 5.703134 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742038 2.723898 4.581614 2.158308 38 H 6.858800 5.066155 4.644142 2.672956 3.401453 39 H 6.184489 5.870671 4.631903 2.673274 3.401499 40 H 3.784553 4.022154 2.686845 4.590156 2.148075 41 H 4.899759 7.145567 6.290587 9.775126 6.920364 42 H 7.639172 10.054598 9.629476 13.928095 10.619057 43 H 6.510916 8.775410 8.659514 13.611477 9.864681 44 H 3.387575 5.160640 5.010438 9.858886 6.122941 45 H 2.569562 3.956081 3.547202 8.105918 4.479194 46 H 2.769334 4.791493 4.198194 8.597345 5.102165 47 H 2.685138 4.464775 4.392187 9.447916 5.588116 48 H 3.436934 5.698768 5.407203 10.257742 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031852 9.070864 9.025891 7.925288 6.718635 27 C 8.702398 9.609327 9.366058 8.152016 7.069666 28 C 10.082502 10.990742 10.724972 9.489978 8.430683 29 C 10.839090 11.846285 11.706753 10.527138 9.387314 30 C 10.316614 11.422715 11.445232 10.360557 9.133051 31 C 8.963095 10.091968 10.173963 9.140544 7.882395 32 H 7.931807 8.370346 8.093492 7.335544 6.839790 33 H 9.088239 10.046385 10.106987 9.216724 8.168224 34 H 5.105159 5.995847 5.839344 4.726847 3.539175 35 H 6.797051 8.065459 8.393855 7.543037 6.170830 36 H 2.929238 4.246299 5.260324 5.271269 4.275219 37 H 1.083874 2.131766 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140584 1.082823 41 H 8.263812 9.056494 8.681615 7.414665 6.433215 42 H 11.915804 12.912261 12.744346 11.544302 10.425930 43 H 11.040887 12.199071 12.305160 11.267161 10.007164 44 H 7.076832 8.229054 8.540019 7.772021 6.543520 45 H 5.409924 6.503120 6.798013 6.086307 4.904972 46 H 6.455287 7.444981 7.325296 6.172252 4.940597 47 H 6.782575 7.941444 8.097215 7.135628 5.821582 48 H 7.837335 8.942406 8.944923 7.837986 6.554849 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441789 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713575 2.389446 1.382163 32 H 5.626407 5.613588 6.430556 7.190436 7.201399 33 H 3.165434 3.688505 4.093159 4.082772 3.605984 34 H 3.200432 3.617303 4.999646 5.880573 5.636122 35 H 2.762652 4.037378 4.989128 5.046222 4.094189 36 H 7.308984 8.318927 9.601061 10.029739 9.215656 37 H 8.331545 9.142568 10.508436 11.151107 10.504475 38 H 10.046153 10.630366 12.013530 12.839041 12.368987 39 H 8.149264 8.192040 9.477471 10.607203 10.582001 40 H 5.905045 6.139436 7.478396 8.484716 8.322893 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739879 3.987940 4.920310 4.975425 4.040135 45 H 3.460999 4.488555 5.708031 6.129172 5.423421 46 H 3.319648 3.649080 4.727876 5.433614 5.217423 47 H 4.007886 4.724293 5.633908 5.957105 5.405102 48 H 2.671976 3.194761 3.927396 4.236598 3.850432 31 32 33 34 35 31 C 0.000000 32 H 6.466956 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434601 5.023432 4.980998 0.000000 35 H 2.827888 7.126656 4.780269 3.483904 0.000000 36 H 7.860880 8.795313 8.574470 5.230619 5.211471 37 H 9.129048 8.392888 9.261681 5.632938 6.806453 38 H 11.022816 9.123016 10.880928 7.018049 8.931556 39 H 9.437793 7.382117 9.493386 5.012880 8.081818 40 H 7.130804 6.479250 7.590600 2.756887 5.632935 41 H 3.363414 5.279352 4.251633 3.182732 4.521267 42 H 3.383811 7.968818 4.847119 6.933350 6.052400 43 H 2.132495 7.987193 4.103332 6.554122 4.562688 44 H 2.799983 5.158772 2.678033 3.644729 2.561341 45 H 4.098935 4.602305 3.784081 2.559285 3.028772 46 H 4.242248 7.414983 6.258897 2.653832 3.060114 47 H 4.428869 8.596086 6.840319 3.882036 2.514175 48 H 3.069543 7.887989 5.750299 3.754817 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317008 0.000000 38 H 4.708601 2.455982 0.000000 39 H 6.282681 4.951696 4.298186 0.000000 40 H 4.744358 4.292294 4.950949 2.470224 0.000000 41 H 8.221515 8.815254 10.099893 7.352061 5.457024 42 H 11.091008 12.233363 13.910205 11.583360 9.503076 43 H 9.723137 11.144932 13.113471 11.541437 9.239385 44 H 6.056292 7.087374 9.032892 8.286906 6.107849 45 H 4.864541 5.513120 7.318949 6.656192 4.598783 46 H 5.799054 6.885490 8.468958 6.399508 4.061818 47 H 5.351749 6.963015 8.869573 7.555305 5.164330 48 H 6.691936 8.110871 9.929636 8.105630 5.719849 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478706 5.974531 4.513837 0.000000 45 H 4.571386 7.186931 6.069477 1.770137 0.000000 46 H 3.490857 6.387338 6.050789 4.763302 4.411520 47 H 4.893556 6.870221 5.983303 4.909177 4.829091 48 H 3.557937 5.131665 4.545020 4.417849 4.744989 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299129 0.0724513 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4518022771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= -0.000025 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2268 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3098 756. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 -0.000000166 0.000000596 0.000000208 2 9 0.000000406 0.000001151 0.000000660 3 9 -0.000000290 0.000000359 -0.000000142 4 8 -0.000000091 -0.000000101 -0.000000096 5 7 0.000000792 -0.000000244 0.000000620 6 7 0.000000361 -0.000000355 0.000000072 7 7 0.000001432 -0.000000335 0.000000423 8 7 -0.000000348 0.000000395 -0.000000194 9 7 -0.000000521 -0.000002000 -0.000001166 10 6 0.000000982 -0.000000902 0.000000243 11 6 0.000000514 -0.000000526 0.000000658 12 6 0.000000705 0.000000354 0.000000353 13 6 -0.000000192 0.000000351 0.000000109 14 6 -0.000000065 0.000000885 0.000000151 15 6 -0.000000719 0.000000790 -0.000000055 16 6 0.000000191 0.000000239 0.000000148 17 6 -0.000000094 0.000000106 0.000000033 18 6 -0.000000138 -0.000000087 -0.000000059 19 6 -0.000000246 -0.000001931 -0.000000802 20 6 -0.000000249 -0.000000525 -0.000000400 21 6 -0.000000125 -0.000000755 -0.000000306 22 6 -0.000000331 -0.000001068 -0.000000501 23 6 -0.000000361 -0.000001289 -0.000000805 24 6 -0.000000465 -0.000001077 -0.000000881 25 6 -0.000000447 -0.000000696 -0.000000567 26 6 0.000000065 0.000000547 0.000000155 27 6 -0.000000264 0.000000359 0.000000148 28 6 -0.000000289 0.000000607 0.000000159 29 6 0.000000031 0.000000960 0.000000298 30 6 0.000000110 0.000001155 0.000000629 31 6 0.000000215 0.000000856 0.000000472 32 1 0.000001032 -0.000001125 0.000000189 33 1 0.000000940 0.000000291 0.000000600 34 1 -0.000000134 -0.000000135 -0.000000129 35 1 0.000000014 0.000000949 0.000000385 36 1 -0.000000074 0.000000208 0.000000075 37 1 0.000000043 -0.000000569 -0.000000154 38 1 -0.000000073 -0.000001273 -0.000000504 39 1 -0.000000589 -0.000001290 -0.000000931 40 1 -0.000000488 -0.000000589 -0.000000562 41 1 -0.000000314 0.000000078 -0.000000173 42 1 -0.000000051 0.000001114 0.000000386 43 1 0.000000278 0.000001457 0.000000737 44 1 0.000000655 0.000000448 0.000000596 45 1 0.000000488 0.000000018 0.000000259 46 1 -0.000000745 0.000000558 -0.000000261 47 1 -0.000000745 0.000001042 -0.000000072 48 1 -0.000000640 0.000001004 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 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 0.000000806 RMS 0.000000147 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= 2.27D-12 DEPred=-1.18D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.08772942D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19384 0.80616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 0.00000 0.00000 0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 0.00000 3.24729 R3 2.56428 -0.00000 -0.00000 0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 -0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 -0.00000 0.00000 1.84680 R7 2.55585 -0.00000 -0.00000 0.00000 -0.00000 2.55585 R8 2.53898 -0.00000 -0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 -0.00000 0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 -0.00000 0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 -0.00000 0.00000 2.49348 R13 2.45790 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0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 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 -3.12674 -0.00000 0.00000 -0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 -0.00000 0.00000 0.01493 D103 0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00018 D104 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 -0.00000 0.00000 -0.00000 -0.01161 D106 3.12679 -0.00000 -0.00000 0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D111 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 -0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 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 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.471752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926442 6.673655 2 9 0 -1.989260 10.819219 2.821688 3 9 0 2.367750 9.376065 -0.054742 4 8 0 1.084468 8.418403 4.470011 5 7 0 1.125834 11.197519 5.089248 6 7 0 2.143267 10.918511 5.935555 7 7 0 2.702128 12.623074 4.566780 8 7 0 -0.492352 7.381518 6.489985 9 7 0 3.769318 4.254675 11.990083 10 6 0 3.060290 11.796624 5.583590 11 6 0 1.480223 12.213064 4.284108 12 6 0 -0.101825 10.427955 5.115921 13 6 0 -0.055079 9.191358 4.179726 14 6 0 -1.351195 8.339270 4.373893 15 6 0 -1.368964 7.117938 3.443988 16 6 0 -1.478357 7.879580 5.803361 17 6 0 -2.193854 7.228679 8.034169 18 6 0 -0.874540 7.012733 7.765495 19 6 0 2.985396 4.722482 11.278602 20 6 0 0.121014 6.429808 8.682266 21 6 0 -0.114469 6.371344 10.060180 22 6 0 0.818215 5.810027 10.914149 23 6 0 2.013888 5.301831 10.397238 24 6 0 2.264410 5.361855 9.023760 25 6 0 1.322474 5.922349 8.177973 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179019 9.294912 1.966265 28 6 0 1.283486 9.734328 0.658425 29 6 0 0.320696 10.524809 0.057915 30 6 0 -0.791107 10.885658 0.808385 31 6 0 -0.892897 10.445727 2.114706 32 1 0 4.018836 11.848010 6.080822 33 1 0 0.825177 12.618350 3.526569 34 1 0 0.912723 7.973417 5.322994 35 1 0 -2.207695 8.974789 4.140691 36 1 0 -2.744119 7.002891 8.934781 37 1 0 -1.027556 6.782117 10.475296 38 1 0 0.628878 5.770812 11.980399 39 1 0 3.191681 4.967661 8.624599 40 1 0 1.511236 5.963523 7.112525 41 1 0 1.954030 8.677469 2.398994 42 1 0 0.441069 10.847319 -0.969032 43 1 0 -1.579573 11.502613 0.394530 44 1 0 -0.929755 11.081049 4.841405 45 1 0 -0.239999 10.104689 6.146909 46 1 0 -0.486841 6.499188 3.616896 47 1 0 -2.259951 6.514110 3.627458 48 1 0 -1.377259 7.427887 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917677 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.481997 3.871531 5.596488 2.847569 0.000000 6 N 5.977068 5.175307 6.189764 3.085354 1.352498 7 N 7.665631 5.320560 5.658033 4.506156 2.188581 8 N 2.551363 5.245467 7.415649 2.764379 4.375209 9 N 9.342028 12.661513 13.163237 9.005361 10.139655 10 C 7.254537 5.837926 6.174909 4.068944 2.084567 11 C 6.630341 4.014821 5.259456 3.819769 1.343568 12 C 4.117873 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994431 5.875228 2.438843 3.849284 15 C 3.697788 3.804143 5.594933 2.960281 5.057062 16 C 1.734572 4.218159 7.165847 2.938745 4.277906 17 C 1.718390 6.332756 9.531525 4.986588 5.953534 18 C 2.540040 6.338230 8.789419 4.083361 5.355018 19 C 8.187416 11.551484 12.267110 7.976858 9.148342 20 C 3.984813 7.620141 9.490182 4.756663 6.053966 21 C 4.699689 8.700241 10.839806 6.072716 7.038499 22 C 6.072295 9.922794 11.637622 6.957114 7.940350 23 C 6.758200 10.190963 11.223568 6.760833 7.982639 24 C 6.291556 9.292052 9.926921 5.609936 7.129636 25 C 4.977351 7.977262 8.988790 4.476149 6.116069 26 C 5.273570 2.370001 3.620760 2.360572 3.012956 27 C 6.427566 3.618461 2.346089 2.654421 3.657289 28 C 7.590275 4.070328 1.346324 4.037258 4.668830 29 C 7.835903 3.614004 2.350049 4.948423 5.139563 30 C 6.923955 2.343795 3.605861 4.797149 4.700820 31 C 5.610593 1.356957 4.059864 3.683406 3.672652 32 H 8.042811 6.912133 6.817751 4.792434 3.126631 33 H 6.810493 3.413911 5.071265 4.312409 2.133336 34 H 4.118828 4.772486 5.744960 0.977286 3.239581 35 H 2.847527 2.278026 6.220721 3.355049 4.117366 36 H 2.453644 7.245969 10.610122 6.049456 6.881828 37 H 4.423398 8.706364 11.363906 6.572786 7.289881 38 H 6.768923 10.780679 12.683301 7.976417 8.785446 39 H 7.115220 9.734303 9.769537 5.797290 7.455035 40 H 4.919299 7.364953 7.984283 3.632003 5.624668 41 H 6.569807 4.507250 2.584573 2.261055 3.778099 42 H 8.867507 4.502982 2.590871 5.991392 6.106906 43 H 7.360176 2.554598 4.506152 5.763594 5.427033 44 H 4.183811 2.295727 6.144328 3.359272 2.073749 45 H 3.538254 3.824600 6.766958 2.722087 2.044119 46 H 4.193689 4.642443 5.468641 2.623014 5.181008 47 H 3.433612 4.388223 6.570008 3.939717 5.961098 48 H 4.592887 3.472090 4.882125 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432522 0.000000 9 N 9.149211 11.237189 7.628240 0.000000 10 C 1.317532 1.358382 5.738988 9.921031 0.000000 11 C 2.200630 1.319493 5.665756 11.311850 2.087747 12 C 2.439853 3.603090 3.364721 10.017446 3.477203 13 C 3.301321 4.419127 2.967158 9.999926 4.296949 14 C 4.615467 5.900645 2.476438 10.045392 5.733922 15 C 5.743520 6.938370 3.180569 10.374775 6.788688 16 C 4.729560 6.442540 1.300663 8.885582 5.999237 17 C 6.068745 8.068019 2.302818 7.749410 7.380886 18 C 5.264119 7.382429 1.381664 6.857073 6.567283 19 C 8.224847 10.370542 6.488147 1.157403 9.081974 20 C 5.637587 7.871208 2.467400 5.383584 6.858852 21 C 6.541149 8.786057 3.729549 4.825828 7.717034 22 C 7.255259 9.500307 4.874464 3.505105 8.323527 23 C 7.174291 9.384483 5.086548 2.591375 8.151595 24 C 6.358311 8.531212 4.254268 3.505662 7.339921 25 C 5.537488 7.735883 2.876121 4.827045 6.652664 26 C 4.023098 4.375569 4.426800 11.337441 4.657940 27 C 4.395578 4.489900 5.188314 11.514797 4.783595 28 C 5.476277 5.062868 6.534249 12.830137 5.627374 29 C 6.166313 5.513964 7.205058 13.913454 6.297299 30 C 5.907580 5.417272 6.681979 13.776712 6.202072 31 C 4.903132 4.865975 5.356574 12.553424 5.430080 32 H 2.098292 2.150992 6.361430 9.624986 1.081060 33 H 3.229555 2.145928 6.159719 12.257655 3.146792 34 H 3.250085 5.039161 1.920013 8.151028 4.392820 35 H 5.092196 6.131712 3.316639 10.936961 6.147875 36 H 6.943629 8.962561 3.345271 7.701455 8.240238 37 H 6.911810 9.107024 4.065517 5.629613 8.110767 38 H 8.082841 10.305999 5.830624 3.487281 9.118187 39 H 6.613830 8.678186 4.894423 3.488337 7.476613 40 H 5.131923 7.228324 2.532317 5.640006 6.225936 41 H 4.191103 4.563634 4.939685 10.716593 4.592885 42 H 7.111671 6.237861 8.277680 14.915725 7.120277 43 H 6.701020 6.082439 7.437745 14.683326 6.967145 44 H 3.266044 3.955228 4.073779 10.944599 4.121085 45 H 2.527239 4.182725 2.756274 9.189122 3.751250 46 H 5.641282 6.969489 3.005524 9.657276 6.671795 47 H 6.641867 7.926159 3.474315 10.554175 7.748314 48 H 6.090543 6.952418 4.187087 11.338854 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390982 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976848 2.526395 1.506938 2.481674 17 C 7.239192 4.809171 4.825267 3.916773 4.665026 18 C 6.686435 4.391022 4.275004 3.672854 4.350970 19 C 10.358441 8.947737 8.922409 8.919763 9.277922 20 C 7.391704 5.362243 5.284887 4.937156 5.489363 21 C 8.368497 6.395463 6.521943 6.142970 6.775334 22 C 9.240919 7.469350 7.586073 7.340188 7.892889 23 C 9.242311 7.658048 7.620138 7.538601 7.942898 24 C 8.367695 6.821704 6.596195 6.599914 6.886152 25 C 7.400011 5.630744 5.345096 5.240328 5.575293 26 C 3.313150 2.515600 1.525463 2.537328 2.998003 27 C 3.738814 3.583948 2.536361 3.621037 3.662663 28 C 4.396409 4.719054 3.806065 4.763658 4.651919 29 C 4.696320 5.076547 4.348405 5.118542 5.091877 30 C 4.359082 4.386282 3.844260 4.417085 4.634225 31 C 3.668990 3.103773 2.557282 3.122679 3.614942 32 H 3.131453 4.464016 5.221949 6.637928 7.639035 33 H 1.080374 2.860630 3.598019 4.874944 5.922466 34 H 4.401812 2.664009 1.930565 2.481927 3.077109 35 H 4.909963 2.738148 2.163835 1.091724 2.153313 36 H 8.162091 5.770310 5.884800 4.952559 5.661545 37 H 8.609004 6.547672 6.810606 6.305282 7.047597 38 H 10.072750 8.327302 8.545082 8.269014 8.869973 39 H 8.617704 7.278242 6.938153 7.076296 7.229240 40 H 6.859859 5.149713 4.633958 4.619284 4.804830 41 H 4.034673 3.830462 2.733424 3.865116 3.816601 42 H 5.526353 6.123500 5.431213 6.168417 6.054688 43 H 4.999591 5.062624 4.689743 5.088637 5.344990 44 H 2.720300 1.089660 2.184906 2.813100 4.225154 45 H 3.297642 1.089280 2.176737 2.737708 4.183423 46 H 6.079711 4.222620 2.784056 2.169344 1.091279 47 H 6.848224 4.710755 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254447 5.761921 10.288484 6.767380 27 C 4.877306 7.243276 6.561746 10.530419 7.377863 28 C 6.126845 8.530637 7.910410 11.866054 8.755182 29 C 6.576015 8.989331 8.553950 12.910129 9.549258 30 C 5.870145 8.219073 7.962907 12.722899 9.093105 31 C 4.531451 6.861628 6.611898 11.479272 7.764564 32 H 6.785613 7.984441 7.082595 8.880206 7.163619 33 H 5.739859 7.647324 7.230524 11.274098 8.085488 34 H 2.440660 4.189979 3.175379 7.094633 3.780772 35 H 2.120350 4.267115 4.331993 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742037 2.723898 4.581613 2.158308 38 H 6.858800 5.066154 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784554 4.022156 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290587 9.775125 6.920364 42 H 7.639173 10.054601 9.629477 13.928092 10.619057 43 H 6.510918 8.775417 8.659516 13.611471 9.864680 44 H 3.387584 5.160663 5.010444 9.858868 6.122938 45 H 2.569565 3.956101 3.547204 8.105898 4.479186 46 H 2.769334 4.791487 4.198202 8.597374 5.102182 47 H 2.685135 4.464760 4.392190 9.447941 5.588128 48 H 3.436934 5.698761 5.407207 10.257764 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070866 9.025887 7.925279 6.718626 27 C 8.702403 9.609331 9.366056 8.152009 7.069659 28 C 10.082506 10.990746 10.724971 9.489971 8.430676 29 C 10.839093 11.846287 11.706751 10.527132 9.387308 30 C 10.316617 11.422715 11.445228 10.360549 9.133044 31 C 8.963097 10.091968 10.173958 9.140535 7.882387 32 H 7.931795 8.370320 8.093437 7.335469 6.839727 33 H 9.088239 10.046375 10.106957 9.216682 8.168188 34 H 5.105163 5.995849 5.839340 4.726837 3.539164 35 H 6.797048 8.065456 8.393853 7.543035 6.170829 36 H 2.929237 4.246298 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263817 9.056499 8.681615 7.414658 6.433207 42 H 11.915808 12.912263 12.744344 11.544296 10.425924 43 H 11.040889 12.199070 12.305155 11.267153 10.007158 44 H 7.076837 8.229052 8.540005 7.771999 6.543501 45 H 5.409927 6.503116 6.797996 6.086280 4.904947 46 H 6.455301 7.444999 7.325322 6.172284 4.940626 47 H 6.782579 7.941455 8.097237 7.135658 5.821609 48 H 7.837343 8.942418 8.944943 7.838011 6.554870 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626412 5.613595 6.430565 7.190446 7.201407 33 H 3.165429 3.688495 4.093150 4.082766 3.605984 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308990 8.318930 9.601063 10.029744 9.215664 37 H 8.331553 9.142577 10.508445 11.151115 10.504481 38 H 10.046157 10.630372 12.013536 12.839045 12.368990 39 H 8.149250 8.192028 9.477460 10.607192 10.581989 40 H 5.905031 6.139422 7.478385 8.484706 8.322883 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975421 4.040131 45 H 3.460999 4.488556 5.708032 6.129171 5.423420 46 H 3.319643 3.649074 4.727868 5.433607 5.217416 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927397 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466962 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023417 4.980985 0.000000 35 H 2.827891 7.126653 4.780271 3.483905 0.000000 36 H 7.860889 8.795329 8.574498 5.230623 5.211471 37 H 9.129055 8.392898 9.261697 5.632947 6.806450 38 H 11.022819 9.123002 10.880926 7.018054 8.931553 39 H 9.437780 7.382018 9.493329 5.012865 8.081817 40 H 7.130793 6.479171 7.590552 2.756866 5.632936 41 H 3.363414 5.279357 4.251621 3.182733 4.521268 42 H 3.383811 7.968829 4.847114 6.933351 6.052403 43 H 2.132495 7.987202 4.103335 6.554122 4.562691 44 H 2.799980 5.158772 2.678035 3.644727 2.561340 45 H 4.098933 4.602305 3.784082 2.559282 3.028764 46 H 4.242243 7.414981 6.258889 2.653845 3.060114 47 H 4.428868 8.596083 6.840317 3.882045 2.514176 48 H 3.069539 7.887993 5.750294 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470224 0.000000 41 H 8.221517 8.815264 10.099901 7.352048 5.457009 42 H 11.091013 12.233371 13.910210 11.583350 9.503067 43 H 9.723145 11.144938 13.113472 11.541425 9.239376 44 H 6.056321 7.087390 9.032894 8.286875 6.107823 45 H 4.864565 5.513135 7.318950 6.656157 4.598749 46 H 5.799045 6.885497 8.468975 6.399546 4.061855 47 H 5.351729 6.963010 8.869579 7.555343 5.164367 48 H 6.691925 8.110873 9.929646 8.105660 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478704 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490852 6.387331 6.050782 4.763302 4.411522 47 H 4.893555 6.870220 5.983302 4.909178 4.829089 48 H 3.557941 5.131663 4.545015 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520426048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.chk" B after Tr= 0.000019 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2077 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 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 0.000000005 0.000000707 0.000000246 2 9 0.000000349 0.000001110 0.000000658 3 9 -0.000000378 0.000000410 -0.000000065 4 8 -0.000000155 -0.000000028 -0.000000083 5 7 0.000000670 -0.000000102 0.000000315 6 7 0.000000776 -0.000000592 0.000000275 7 7 0.000000951 -0.000000481 0.000000435 8 7 -0.000000199 0.000000014 -0.000000100 9 7 -0.000000512 -0.000002085 -0.000001158 10 6 0.000000942 -0.000000835 0.000000306 11 6 0.000000967 -0.000000073 0.000000517 12 6 0.000000433 0.000000123 0.000000377 13 6 0.000000080 0.000000358 0.000000157 14 6 -0.000000175 0.000000633 0.000000162 15 6 -0.000000591 0.000000829 -0.000000063 16 6 -0.000000209 0.000000492 0.000000045 17 6 -0.000000073 0.000000256 0.000000052 18 6 -0.000000168 -0.000000077 -0.000000115 19 6 -0.000000312 -0.000001826 -0.000000858 20 6 -0.000000229 -0.000000511 -0.000000335 21 6 -0.000000094 -0.000000685 -0.000000356 22 6 -0.000000202 -0.000001076 -0.000000515 23 6 -0.000000410 -0.000001307 -0.000000774 24 6 -0.000000489 -0.000001158 -0.000000832 25 6 -0.000000442 -0.000000749 -0.000000560 26 6 0.000000003 0.000000548 0.000000234 27 6 -0.000000169 0.000000383 0.000000044 28 6 -0.000000166 0.000000575 0.000000105 29 6 -0.000000038 0.000000958 0.000000355 30 6 0.000000156 0.000001132 0.000000529 31 6 0.000000177 0.000000925 0.000000484 32 1 0.000000995 -0.000001129 0.000000182 33 1 0.000000940 0.000000190 0.000000692 34 1 -0.000000157 -0.000000133 -0.000000173 35 1 -0.000000024 0.000000936 0.000000357 36 1 -0.000000038 0.000000246 0.000000067 37 1 0.000000065 -0.000000501 -0.000000157 38 1 -0.000000047 -0.000001231 -0.000000512 39 1 -0.000000635 -0.000001361 -0.000000933 40 1 -0.000000532 -0.000000620 -0.000000577 41 1 -0.000000291 0.000000091 -0.000000148 42 1 -0.000000055 0.000001103 0.000000398 43 1 0.000000275 0.000001424 0.000000731 44 1 0.000000649 0.000000467 0.000000592 45 1 0.000000528 0.000000037 0.000000342 46 1 -0.000000774 0.000000555 -0.000000272 47 1 -0.000000762 0.000001042 -0.000000071 48 1 -0.000000638 0.000001015 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 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 0.000000111 RMS 0.000000015 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 6.37D-11 DEPred=-7.47D-11 R=-8.52D-01 Trust test=-8.52D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00249 0.00292 0.00315 0.00426 0.00697 Eigenvalues --- 0.00859 0.01035 0.01446 0.01612 0.01650 Eigenvalues --- 0.01824 0.01920 0.02083 0.02125 0.02133 Eigenvalues --- 0.02177 0.02191 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02243 0.02263 0.02266 0.02272 Eigenvalues --- 0.02295 0.02298 0.02315 0.02372 0.02511 Eigenvalues --- 0.02537 0.02586 0.02937 0.03276 0.04407 Eigenvalues --- 0.04714 0.04956 0.05226 0.05481 0.05547 Eigenvalues --- 0.05623 0.06018 0.06700 0.07024 0.07285 Eigenvalues --- 0.07486 0.08474 0.08549 0.09547 0.12782 Eigenvalues --- 0.15446 0.15715 0.15858 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16023 0.16092 0.16292 0.17423 0.17769 Eigenvalues --- 0.18848 0.19542 0.21352 0.22024 0.22247 Eigenvalues --- 0.22820 0.23161 0.23325 0.23475 0.23739 Eigenvalues --- 0.24192 0.24596 0.24860 0.24998 0.25003 Eigenvalues --- 0.25264 0.25735 0.25824 0.26278 0.27404 Eigenvalues --- 0.28575 0.29577 0.30112 0.30311 0.31661 Eigenvalues --- 0.32444 0.33171 0.34195 0.34580 0.34679 Eigenvalues --- 0.34754 0.34864 0.34978 0.35218 0.35515 Eigenvalues --- 0.35542 0.35573 0.35598 0.35635 0.35675 Eigenvalues --- 0.35824 0.35985 0.36046 0.36371 0.36484 Eigenvalues --- 0.38920 0.40680 0.41094 0.42660 0.42781 Eigenvalues --- 0.43375 0.43746 0.46105 0.46464 0.47010 Eigenvalues --- 0.47146 0.47299 0.47603 0.47927 0.47997 Eigenvalues --- 0.48600 0.48863 0.50336 0.51407 0.52380 Eigenvalues --- 0.52890 0.53286 0.54021 0.56587 0.60081 Eigenvalues --- 0.65520 0.67297 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.32533671D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94908 0.05092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 -0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 -0.00000 0.00000 0.00000 3.24729 R3 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R4 2.54418 -0.00000 -0.00000 -0.00000 -0.00000 2.54418 R5 2.65928 -0.00000 -0.00000 0.00000 -0.00000 2.65928 R6 1.84680 -0.00000 -0.00000 -0.00000 -0.00000 1.84680 R7 2.55585 0.00000 0.00000 0.00000 0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 0.00000 2.53898 R9 2.73853 0.00000 0.00000 0.00000 0.00000 2.73853 R10 2.48978 -0.00000 -0.00000 -0.00000 -0.00000 2.48978 R11 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R12 2.49348 -0.00000 -0.00000 -0.00000 -0.00000 2.49348 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R15 2.18717 -0.00000 -0.00000 -0.00000 -0.00000 2.18717 R16 2.04291 0.00000 -0.00000 0.00000 0.00000 2.04291 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 2.70981 0.00000 0.00000 0.00000 0.00000 2.70981 R33 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R34 2.64247 -0.00000 0.00000 -0.00000 -0.00000 2.64247 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 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 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 1.86276 0.00000 0.00000 0.00000 0.00000 1.86276 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 -0.00000 0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 -0.00000 0.00000 -0.00000 -0.00000 1.79152 A7 1.78797 0.00000 0.00000 0.00000 0.00000 1.78797 A8 1.96044 0.00000 -0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 -0.00000 -0.00000 -0.00000 2.00638 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 1.96771 0.00000 0.00000 0.00000 0.00000 1.96771 A16 1.89732 -0.00000 -0.00000 -0.00000 -0.00000 1.89732 A17 1.85717 -0.00000 -0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 -0.00000 -0.00000 0.00000 -0.00000 1.91523 A22 1.92452 0.00000 -0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 -0.00000 0.00000 0.00000 0.00000 1.86987 A24 1.91184 -0.00000 0.00000 -0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 -0.00000 -0.00000 -0.00000 1.92794 A27 1.94767 0.00000 -0.00000 0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 -0.00000 -0.00000 -0.00000 -0.00000 1.92585 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 1.89558 -0.00000 -0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 -0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 0.00000 0.00000 2.14202 A41 2.15749 0.00000 -0.00000 0.00000 -0.00000 2.15748 A42 1.92821 0.00000 -0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 0.00000 0.00000 2.10940 A44 2.24537 -0.00000 -0.00000 -0.00000 -0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 -0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 -0.00000 0.00000 0.00000 2.20648 A48 2.11243 -0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A50 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A51 2.10757 0.00000 -0.00000 0.00000 0.00000 2.10757 A52 2.09803 -0.00000 -0.00000 0.00000 0.00000 2.09803 A53 2.07746 -0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 -0.00000 -0.00000 -0.00000 -0.00000 2.08947 A55 2.09927 0.00000 -0.00000 0.00000 0.00000 2.09927 A56 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09439 0.00000 -0.00000 0.00000 0.00000 2.09439 A59 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A60 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08962 A61 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 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 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A66 2.10601 -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 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 A73 2.07462 -0.00000 0.00000 -0.00000 -0.00000 2.07462 A74 2.14054 -0.00000 -0.00000 -0.00000 -0.00000 2.14054 A75 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 A76 2.09966 0.00000 -0.00000 0.00000 0.00000 2.09966 A77 2.12216 -0.00000 -0.00000 0.00000 0.00000 2.12216 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 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A81 2.07798 0.00000 0.00000 -0.00000 0.00000 2.07798 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 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14187 0.00000 0.00000 -0.00000 -0.00000 3.14187 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 -3.11454 D5 1.27100 -0.00000 0.00000 -0.00000 -0.00000 1.27100 D6 -0.83645 0.00000 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0.00000 0.00000 0.00000 -1.03470 D44 1.03073 0.00000 0.00000 0.00000 0.00000 1.03073 D45 1.00840 -0.00000 0.00000 0.00000 0.00000 1.00840 D46 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D47 -1.07947 -0.00000 0.00000 0.00000 0.00000 -1.07947 D48 -0.01004 0.00000 -0.00000 0.00000 0.00000 -0.01004 D49 -3.13615 0.00000 -0.00000 0.00000 0.00000 -3.13615 D50 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 D51 -1.05848 0.00000 -0.00000 0.00000 0.00000 -1.05848 D52 -2.10668 -0.00000 -0.00000 0.00000 0.00000 -2.10668 D53 1.05039 -0.00000 -0.00000 0.00000 0.00000 1.05039 D54 1.00365 -0.00000 0.00000 0.00000 0.00000 1.00365 D55 3.09770 0.00000 0.00000 0.00000 0.00000 3.09770 D56 -1.09495 -0.00000 0.00000 0.00000 0.00000 -1.09495 D57 -1.14036 0.00000 0.00000 0.00000 0.00000 -1.14036 D58 0.95370 0.00000 0.00000 0.00000 0.00000 0.95370 D59 3.04423 0.00000 0.00000 0.00000 0.00000 3.04423 D60 3.08027 -0.00000 0.00000 0.00000 0.00000 3.08027 D61 -1.10886 -0.00000 0.00000 0.00000 0.00000 -1.10886 D62 0.98167 -0.00000 0.00000 0.00000 0.00000 0.98167 D63 2.38671 -0.00000 -0.00000 0.00000 -0.00000 2.38671 D64 -0.78623 -0.00000 -0.00000 0.00000 -0.00000 -0.78623 D65 -1.74358 -0.00000 -0.00000 0.00000 -0.00000 -1.74359 D66 1.36666 -0.00000 -0.00000 0.00000 -0.00000 1.36666 D67 0.32599 -0.00000 -0.00000 0.00000 -0.00000 0.32598 D68 -2.84696 -0.00000 -0.00000 0.00000 -0.00000 -2.84696 D69 -0.01249 0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 0.00000 -0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 -0.00000 -0.00000 -0.00000 -0.02172 D73 2.84399 -0.00000 -0.00000 0.00000 0.00000 2.84399 D74 -0.29929 -0.00000 -0.00000 0.00000 0.00000 -0.29929 D75 -0.31125 -0.00000 -0.00000 0.00000 0.00000 -0.31124 D76 2.82866 -0.00000 -0.00000 0.00000 0.00000 2.82866 D77 3.12964 0.00000 -0.00000 0.00000 0.00000 3.12964 D78 -0.02952 -0.00000 -0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 0.00000 -0.00000 0.00000 0.00000 -0.01028 D80 3.11374 -0.00000 -0.00000 -0.00000 -0.00000 3.11374 D81 -3.13284 0.00000 0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D84 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 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 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D92 -3.13219 0.00000 0.00000 0.00000 0.00000 -3.13219 D93 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D94 0.00334 0.00000 -0.00000 0.00000 0.00000 0.00334 D95 -0.00354 0.00000 -0.00000 0.00000 0.00000 -0.00354 D96 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D97 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13391 0.00000 -0.00000 -0.00000 -0.00000 -3.13391 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 -3.12674 0.00000 -0.00000 -0.00000 -0.00000 -3.12674 D102 0.01493 -0.00000 -0.00000 -0.00000 -0.00000 0.01493 D103 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D104 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D105 -0.01161 -0.00000 0.00000 0.00000 0.00000 -0.01161 D106 3.12679 0.00000 0.00000 0.00000 0.00000 3.12679 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 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D110 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D112 3.14114 0.00000 -0.00000 0.00000 -0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D116 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 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 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-2.451628D-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) 89.5244 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7285 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0785 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4844 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6467 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4433 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3249 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9573 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.732 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3094 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5333 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9433 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.521 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7414 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7083 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4081 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3977 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7771 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6591 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7349 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2667 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1356 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5405 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6681 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4626 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5932 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7363 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8572 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3255 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9445 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3005 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2279 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3431 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7867 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6292 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6089 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1792 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6352 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7285 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6148 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4781 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8596 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6502 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0326 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5412 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4221 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0334 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9788 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9877 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7549 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.208 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0295 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7179 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2795 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0007 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9314 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9996 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0687 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7264 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9841 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2891 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.742 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3954 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8611 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6656 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3391 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9897 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8487 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7856 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3657 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4892 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8669 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6439 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1073 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3016 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5911 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1358 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6071 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.257 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0595 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6657 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2745 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9915 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0158 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0203 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3876 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3913 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4502 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.823 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.9248 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1783 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0541 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.662 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0858 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5663 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5409 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9786 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3408 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9116 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.0495 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.9581 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.7896 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.6516 -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) -0.0425 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6291 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0753 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5328 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4259 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7765 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7465 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9422 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1136 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2995 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3145 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.911 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9031 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4829 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3241 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8618 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2478 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4531 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5799 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9207 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6828 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2841 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0567 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.7771 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8101 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8491 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5752 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.6884 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4666 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6467 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7038 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.183 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5046 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4851 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7361 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3377 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6427 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4215 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4863 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5332 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2456 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7486 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0476 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.9 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.3038 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6776 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1185 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7157 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9711 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0109 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2445 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.9487 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.148 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.833 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0702 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3153 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6916 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5889 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4042 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4985 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0476 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4068 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9528 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3765 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.86 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6283 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8552 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8241 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0236 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3391 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4613 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9968 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1915 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2029 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9919 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0159 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5598 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7888 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2449 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1488 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8557 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0104 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9851 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6654 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1521 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8094 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0081 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9598 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0214 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0447 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9741 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.968 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0288 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0131 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9901 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0054 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9689 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9914 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0344 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8037 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0162 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2214 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926442 6.673655 2 9 0 -1.989260 10.819219 2.821688 3 9 0 2.367750 9.376065 -0.054742 4 8 0 1.084468 8.418403 4.470011 5 7 0 1.125834 11.197519 5.089248 6 7 0 2.143267 10.918511 5.935555 7 7 0 2.702128 12.623074 4.566780 8 7 0 -0.492352 7.381518 6.489985 9 7 0 3.769318 4.254675 11.990083 10 6 0 3.060290 11.796624 5.583590 11 6 0 1.480223 12.213064 4.284108 12 6 0 -0.101825 10.427955 5.115921 13 6 0 -0.055079 9.191358 4.179726 14 6 0 -1.351195 8.339270 4.373893 15 6 0 -1.368964 7.117938 3.443988 16 6 0 -1.478357 7.879580 5.803361 17 6 0 -2.193854 7.228679 8.034169 18 6 0 -0.874540 7.012733 7.765495 19 6 0 2.985396 4.722482 11.278602 20 6 0 0.121014 6.429808 8.682266 21 6 0 -0.114469 6.371344 10.060180 22 6 0 0.818215 5.810027 10.914149 23 6 0 2.013888 5.301831 10.397238 24 6 0 2.264410 5.361855 9.023760 25 6 0 1.322474 5.922349 8.177973 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179019 9.294912 1.966265 28 6 0 1.283486 9.734328 0.658425 29 6 0 0.320696 10.524809 0.057915 30 6 0 -0.791107 10.885658 0.808385 31 6 0 -0.892897 10.445727 2.114706 32 1 0 4.018836 11.848010 6.080822 33 1 0 0.825177 12.618350 3.526569 34 1 0 0.912723 7.973417 5.322994 35 1 0 -2.207695 8.974789 4.140691 36 1 0 -2.744119 7.002891 8.934781 37 1 0 -1.027556 6.782117 10.475296 38 1 0 0.628878 5.770812 11.980399 39 1 0 3.191681 4.967661 8.624599 40 1 0 1.511236 5.963523 7.112525 41 1 0 1.954030 8.677469 2.398994 42 1 0 0.441069 10.847319 -0.969032 43 1 0 -1.579573 11.502613 0.394530 44 1 0 -0.929755 11.081049 4.841405 45 1 0 -0.239999 10.104689 6.146909 46 1 0 -0.486841 6.499188 3.616896 47 1 0 -2.259951 6.514110 3.627458 48 1 0 -1.377259 7.427887 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917677 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.481997 3.871531 5.596488 2.847569 0.000000 6 N 5.977068 5.175307 6.189764 3.085354 1.352498 7 N 7.665631 5.320560 5.658033 4.506156 2.188581 8 N 2.551363 5.245467 7.415649 2.764379 4.375209 9 N 9.342028 12.661513 13.163237 9.005361 10.139655 10 C 7.254537 5.837926 6.174909 4.068944 2.084567 11 C 6.630341 4.014821 5.259456 3.819769 1.343568 12 C 4.117873 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994431 5.875228 2.438843 3.849284 15 C 3.697788 3.804143 5.594933 2.960281 5.057062 16 C 1.734572 4.218159 7.165847 2.938745 4.277906 17 C 1.718390 6.332756 9.531525 4.986588 5.953534 18 C 2.540040 6.338230 8.789419 4.083361 5.355018 19 C 8.187416 11.551484 12.267110 7.976858 9.148342 20 C 3.984813 7.620141 9.490182 4.756663 6.053966 21 C 4.699689 8.700241 10.839806 6.072716 7.038499 22 C 6.072295 9.922794 11.637622 6.957114 7.940350 23 C 6.758200 10.190963 11.223568 6.760833 7.982639 24 C 6.291556 9.292052 9.926921 5.609936 7.129636 25 C 4.977351 7.977262 8.988790 4.476149 6.116069 26 C 5.273570 2.370001 3.620760 2.360572 3.012956 27 C 6.427566 3.618461 2.346089 2.654421 3.657289 28 C 7.590275 4.070328 1.346324 4.037258 4.668830 29 C 7.835903 3.614004 2.350049 4.948423 5.139563 30 C 6.923955 2.343795 3.605861 4.797149 4.700820 31 C 5.610593 1.356957 4.059864 3.683406 3.672652 32 H 8.042811 6.912133 6.817751 4.792434 3.126631 33 H 6.810493 3.413911 5.071265 4.312409 2.133336 34 H 4.118828 4.772486 5.744960 0.977286 3.239581 35 H 2.847527 2.278026 6.220721 3.355049 4.117366 36 H 2.453644 7.245969 10.610122 6.049456 6.881828 37 H 4.423398 8.706364 11.363906 6.572786 7.289881 38 H 6.768923 10.780679 12.683301 7.976417 8.785446 39 H 7.115220 9.734303 9.769537 5.797290 7.455035 40 H 4.919299 7.364953 7.984283 3.632003 5.624668 41 H 6.569807 4.507250 2.584573 2.261055 3.778099 42 H 8.867507 4.502982 2.590871 5.991392 6.106906 43 H 7.360176 2.554598 4.506152 5.763594 5.427033 44 H 4.183811 2.295727 6.144328 3.359272 2.073749 45 H 3.538254 3.824600 6.766958 2.722087 2.044119 46 H 4.193689 4.642443 5.468641 2.623014 5.181008 47 H 3.433612 4.388223 6.570008 3.939717 5.961098 48 H 4.592887 3.472090 4.882125 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432522 0.000000 9 N 9.149211 11.237189 7.628240 0.000000 10 C 1.317532 1.358382 5.738988 9.921031 0.000000 11 C 2.200630 1.319493 5.665756 11.311850 2.087747 12 C 2.439853 3.603090 3.364721 10.017446 3.477203 13 C 3.301321 4.419127 2.967158 9.999926 4.296949 14 C 4.615467 5.900645 2.476438 10.045392 5.733922 15 C 5.743520 6.938370 3.180569 10.374775 6.788688 16 C 4.729560 6.442540 1.300663 8.885582 5.999237 17 C 6.068745 8.068019 2.302818 7.749410 7.380886 18 C 5.264119 7.382429 1.381664 6.857073 6.567283 19 C 8.224847 10.370542 6.488147 1.157403 9.081974 20 C 5.637587 7.871208 2.467400 5.383584 6.858852 21 C 6.541149 8.786057 3.729549 4.825828 7.717034 22 C 7.255259 9.500307 4.874464 3.505105 8.323527 23 C 7.174291 9.384483 5.086548 2.591375 8.151595 24 C 6.358311 8.531212 4.254268 3.505662 7.339921 25 C 5.537488 7.735883 2.876121 4.827045 6.652664 26 C 4.023098 4.375569 4.426800 11.337441 4.657940 27 C 4.395578 4.489900 5.188314 11.514797 4.783595 28 C 5.476277 5.062868 6.534249 12.830137 5.627374 29 C 6.166313 5.513964 7.205058 13.913454 6.297299 30 C 5.907580 5.417272 6.681979 13.776712 6.202072 31 C 4.903132 4.865975 5.356574 12.553424 5.430080 32 H 2.098292 2.150992 6.361430 9.624986 1.081060 33 H 3.229555 2.145928 6.159719 12.257655 3.146792 34 H 3.250085 5.039161 1.920013 8.151028 4.392820 35 H 5.092196 6.131712 3.316639 10.936961 6.147875 36 H 6.943629 8.962561 3.345271 7.701455 8.240238 37 H 6.911810 9.107024 4.065517 5.629613 8.110767 38 H 8.082841 10.305999 5.830624 3.487281 9.118187 39 H 6.613830 8.678186 4.894423 3.488337 7.476613 40 H 5.131923 7.228324 2.532317 5.640006 6.225936 41 H 4.191103 4.563634 4.939685 10.716593 4.592885 42 H 7.111671 6.237861 8.277680 14.915725 7.120277 43 H 6.701020 6.082439 7.437745 14.683326 6.967145 44 H 3.266044 3.955228 4.073779 10.944599 4.121085 45 H 2.527239 4.182725 2.756274 9.189122 3.751250 46 H 5.641282 6.969489 3.005524 9.657276 6.671795 47 H 6.641867 7.926159 3.474315 10.554175 7.748314 48 H 6.090543 6.952418 4.187087 11.338854 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390982 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976848 2.526395 1.506938 2.481674 17 C 7.239192 4.809171 4.825267 3.916773 4.665026 18 C 6.686435 4.391022 4.275004 3.672854 4.350970 19 C 10.358441 8.947737 8.922409 8.919763 9.277922 20 C 7.391704 5.362243 5.284887 4.937156 5.489363 21 C 8.368497 6.395463 6.521943 6.142970 6.775334 22 C 9.240919 7.469350 7.586073 7.340188 7.892889 23 C 9.242311 7.658048 7.620138 7.538601 7.942898 24 C 8.367695 6.821704 6.596195 6.599914 6.886152 25 C 7.400011 5.630744 5.345096 5.240328 5.575293 26 C 3.313150 2.515600 1.525463 2.537328 2.998003 27 C 3.738814 3.583948 2.536361 3.621037 3.662663 28 C 4.396409 4.719054 3.806065 4.763658 4.651919 29 C 4.696320 5.076547 4.348405 5.118542 5.091877 30 C 4.359082 4.386282 3.844260 4.417085 4.634225 31 C 3.668990 3.103773 2.557282 3.122679 3.614942 32 H 3.131453 4.464016 5.221949 6.637928 7.639035 33 H 1.080374 2.860630 3.598019 4.874944 5.922466 34 H 4.401812 2.664009 1.930565 2.481927 3.077109 35 H 4.909963 2.738148 2.163835 1.091724 2.153313 36 H 8.162091 5.770310 5.884800 4.952559 5.661545 37 H 8.609004 6.547672 6.810606 6.305282 7.047597 38 H 10.072750 8.327302 8.545082 8.269014 8.869973 39 H 8.617704 7.278242 6.938153 7.076296 7.229240 40 H 6.859859 5.149713 4.633958 4.619284 4.804830 41 H 4.034673 3.830462 2.733424 3.865116 3.816601 42 H 5.526353 6.123500 5.431213 6.168417 6.054688 43 H 4.999591 5.062624 4.689743 5.088637 5.344990 44 H 2.720300 1.089660 2.184906 2.813100 4.225154 45 H 3.297642 1.089280 2.176737 2.737708 4.183423 46 H 6.079711 4.222620 2.784056 2.169344 1.091279 47 H 6.848224 4.710755 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254447 5.761921 10.288484 6.767380 27 C 4.877306 7.243276 6.561746 10.530419 7.377863 28 C 6.126845 8.530637 7.910410 11.866054 8.755182 29 C 6.576015 8.989331 8.553950 12.910129 9.549258 30 C 5.870145 8.219073 7.962907 12.722899 9.093105 31 C 4.531451 6.861628 6.611898 11.479272 7.764564 32 H 6.785613 7.984441 7.082595 8.880206 7.163619 33 H 5.739859 7.647324 7.230524 11.274098 8.085488 34 H 2.440660 4.189979 3.175379 7.094633 3.780772 35 H 2.120350 4.267115 4.331993 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742037 2.723898 4.581613 2.158308 38 H 6.858800 5.066154 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784554 4.022156 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290587 9.775125 6.920364 42 H 7.639173 10.054601 9.629477 13.928092 10.619057 43 H 6.510918 8.775417 8.659516 13.611471 9.864680 44 H 3.387584 5.160663 5.010444 9.858868 6.122938 45 H 2.569565 3.956101 3.547204 8.105898 4.479186 46 H 2.769334 4.791487 4.198202 8.597374 5.102182 47 H 2.685135 4.464760 4.392190 9.447941 5.588128 48 H 3.436934 5.698761 5.407207 10.257764 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070866 9.025887 7.925279 6.718626 27 C 8.702403 9.609331 9.366056 8.152009 7.069659 28 C 10.082506 10.990746 10.724971 9.489971 8.430676 29 C 10.839093 11.846287 11.706751 10.527132 9.387308 30 C 10.316617 11.422715 11.445228 10.360549 9.133044 31 C 8.963097 10.091968 10.173958 9.140535 7.882387 32 H 7.931795 8.370320 8.093437 7.335469 6.839727 33 H 9.088239 10.046375 10.106957 9.216682 8.168188 34 H 5.105163 5.995849 5.839340 4.726837 3.539164 35 H 6.797048 8.065456 8.393853 7.543035 6.170829 36 H 2.929237 4.246298 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263817 9.056499 8.681615 7.414658 6.433207 42 H 11.915808 12.912263 12.744344 11.544296 10.425924 43 H 11.040889 12.199070 12.305155 11.267153 10.007158 44 H 7.076837 8.229052 8.540005 7.771999 6.543501 45 H 5.409927 6.503116 6.797996 6.086280 4.904947 46 H 6.455301 7.444999 7.325322 6.172284 4.940626 47 H 6.782579 7.941455 8.097237 7.135658 5.821609 48 H 7.837343 8.942418 8.944943 7.838011 6.554870 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626412 5.613595 6.430565 7.190446 7.201407 33 H 3.165429 3.688495 4.093150 4.082766 3.605984 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308990 8.318930 9.601063 10.029744 9.215664 37 H 8.331553 9.142577 10.508445 11.151115 10.504481 38 H 10.046157 10.630372 12.013536 12.839045 12.368990 39 H 8.149250 8.192028 9.477460 10.607192 10.581989 40 H 5.905031 6.139422 7.478385 8.484706 8.322883 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975421 4.040131 45 H 3.460999 4.488556 5.708032 6.129171 5.423420 46 H 3.319643 3.649074 4.727868 5.433607 5.217416 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927397 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466962 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023417 4.980985 0.000000 35 H 2.827891 7.126653 4.780271 3.483905 0.000000 36 H 7.860889 8.795329 8.574498 5.230623 5.211471 37 H 9.129055 8.392898 9.261697 5.632947 6.806450 38 H 11.022819 9.123002 10.880926 7.018054 8.931553 39 H 9.437780 7.382018 9.493329 5.012865 8.081817 40 H 7.130793 6.479171 7.590552 2.756866 5.632936 41 H 3.363414 5.279357 4.251621 3.182733 4.521268 42 H 3.383811 7.968829 4.847114 6.933351 6.052403 43 H 2.132495 7.987202 4.103335 6.554122 4.562691 44 H 2.799980 5.158772 2.678035 3.644727 2.561340 45 H 4.098933 4.602305 3.784082 2.559282 3.028764 46 H 4.242243 7.414981 6.258889 2.653845 3.060114 47 H 4.428868 8.596083 6.840317 3.882045 2.514176 48 H 3.069539 7.887993 5.750294 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470224 0.000000 41 H 8.221517 8.815264 10.099901 7.352048 5.457009 42 H 11.091013 12.233371 13.910210 11.583350 9.503067 43 H 9.723145 11.144938 13.113472 11.541425 9.239376 44 H 6.056321 7.087390 9.032894 8.286875 6.107823 45 H 4.864565 5.513135 7.318950 6.656157 4.598749 46 H 5.799045 6.885497 8.468975 6.399546 4.061855 47 H 5.351729 6.963010 8.869579 7.555343 5.164367 48 H 6.691925 8.110873 9.929646 8.105660 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478704 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490852 6.387331 6.050782 4.763302 4.411522 47 H 4.893555 6.870220 5.983302 4.909178 4.829089 48 H 3.557941 5.131663 4.545015 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654878 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00292 -24.79617 -24.78356 -19.22165 -14.49942 Alpha occ. eigenvalues -- -14.43319 -14.42998 -14.41831 -14.40104 -10.35614 Alpha occ. eigenvalues -- -10.35232 -10.34737 -10.34684 -10.32950 -10.31686 Alpha occ. eigenvalues -- -10.31569 -10.31241 -10.31085 -10.30825 -10.30507 Alpha occ. eigenvalues -- -10.29852 -10.29280 -10.29178 -10.29040 -10.28992 Alpha occ. eigenvalues -- -10.28348 -10.28254 -10.28108 -10.27993 -10.27740 Alpha occ. eigenvalues -- -10.25697 -8.06534 -6.03021 -6.02627 -6.02342 Alpha occ. eigenvalues -- -1.31237 -1.30323 -1.16890 -1.11936 -1.07146 Alpha occ. eigenvalues -- -0.99998 -0.99001 -0.96707 -0.96547 -0.92942 Alpha occ. eigenvalues -- -0.91131 -0.89887 -0.88483 -0.86117 -0.85024 Alpha occ. eigenvalues -- -0.83924 -0.82328 -0.81446 -0.75443 -0.73992 Alpha occ. eigenvalues -- -0.72466 -0.71071 -0.70574 -0.70287 -0.68154 Alpha occ. eigenvalues -- -0.67038 -0.66717 -0.63757 -0.63629 -0.61772 Alpha occ. eigenvalues -- -0.61169 -0.60717 -0.59528 -0.58945 -0.57400 Alpha occ. eigenvalues -- -0.56160 -0.55377 -0.55037 -0.54232 -0.53689 Alpha occ. eigenvalues -- -0.53254 -0.53017 -0.51991 -0.51410 -0.51195 Alpha occ. eigenvalues -- -0.50607 -0.50296 -0.50042 -0.49359 -0.49232 Alpha occ. eigenvalues -- -0.48549 -0.47686 -0.47311 -0.46768 -0.45222 Alpha occ. eigenvalues -- -0.45123 -0.44640 -0.44455 -0.43790 -0.43386 Alpha occ. eigenvalues -- -0.42787 -0.42602 -0.42102 -0.41280 -0.40623 Alpha occ. eigenvalues -- -0.40265 -0.39873 -0.36419 -0.36036 -0.35164 Alpha occ. eigenvalues -- -0.34882 -0.34794 -0.34464 -0.32841 -0.32317 Alpha occ. eigenvalues -- -0.32067 -0.29935 -0.28586 Alpha virt. eigenvalues -- -0.02201 0.01268 0.02427 0.03129 0.04490 Alpha virt. eigenvalues -- 0.05818 0.06147 0.08552 0.08617 0.10700 Alpha virt. eigenvalues -- 0.12895 0.13535 0.14851 0.15244 0.15711 Alpha virt. eigenvalues -- 0.16604 0.17327 0.18044 0.18260 0.18953 Alpha virt. eigenvalues -- 0.19875 0.20241 0.20448 0.20812 0.21493 Alpha virt. eigenvalues -- 0.21605 0.22261 0.22693 0.22937 0.23139 Alpha virt. eigenvalues -- 0.23748 0.24375 0.25129 0.25531 0.26261 Alpha virt. eigenvalues -- 0.27521 0.28087 0.28343 0.28907 0.30081 Alpha virt. eigenvalues -- 0.30259 0.31377 0.31895 0.32524 0.33267 Alpha virt. eigenvalues -- 0.34072 0.35051 0.35715 0.36030 0.37022 Alpha virt. eigenvalues -- 0.38065 0.38243 0.39434 0.40230 0.41564 Alpha virt. eigenvalues -- 0.42160 0.43935 0.44668 0.45252 0.46026 Alpha virt. eigenvalues -- 0.48676 0.49038 0.50162 0.51703 0.53015 Alpha virt. eigenvalues -- 0.54124 0.54582 0.54963 0.55863 0.56505 Alpha virt. eigenvalues -- 0.57033 0.57905 0.58205 0.58306 0.59439 Alpha virt. eigenvalues -- 0.59484 0.59939 0.60414 0.61352 0.61612 Alpha virt. eigenvalues -- 0.62033 0.62313 0.62683 0.63524 0.63752 Alpha virt. eigenvalues -- 0.63937 0.64211 0.64465 0.65030 0.65174 Alpha virt. eigenvalues -- 0.65546 0.65770 0.66222 0.67380 0.67799 Alpha virt. eigenvalues -- 0.68679 0.69114 0.70081 0.70599 0.70941 Alpha virt. eigenvalues -- 0.71107 0.71848 0.72226 0.73239 0.73910 Alpha virt. eigenvalues -- 0.75337 0.75716 0.75785 0.76796 0.77727 Alpha virt. eigenvalues -- 0.77999 0.79033 0.79453 0.80727 0.82025 Alpha virt. eigenvalues -- 0.82428 0.82866 0.83547 0.84000 0.84121 Alpha virt. eigenvalues -- 0.84759 0.85001 0.85081 0.85615 0.86756 Alpha virt. eigenvalues -- 0.87228 0.87347 0.87619 0.88153 0.89023 Alpha virt. eigenvalues -- 0.89257 0.89393 0.90269 0.90802 0.91544 Alpha virt. eigenvalues -- 0.91963 0.92273 0.92837 0.93473 0.94178 Alpha virt. eigenvalues -- 0.94557 0.94642 0.95702 0.96111 0.97137 Alpha virt. eigenvalues -- 0.98029 0.98088 0.99333 0.99997 1.00097 Alpha virt. eigenvalues -- 1.01151 1.02133 1.02306 1.03648 1.04278 Alpha virt. eigenvalues -- 1.06017 1.06521 1.07475 1.07767 1.08097 Alpha virt. eigenvalues -- 1.08873 1.10611 1.12398 1.14844 1.16025 Alpha virt. eigenvalues -- 1.16142 1.16527 1.17197 1.17856 1.18754 Alpha virt. eigenvalues -- 1.19792 1.20991 1.22524 1.23045 1.23922 Alpha virt. eigenvalues -- 1.25267 1.26106 1.26705 1.26982 1.28355 Alpha virt. eigenvalues -- 1.28932 1.29576 1.30871 1.32917 1.33833 Alpha virt. eigenvalues -- 1.34321 1.34468 1.35569 1.37089 1.38061 Alpha virt. eigenvalues -- 1.39678 1.40206 1.40853 1.41682 1.42172 Alpha virt. eigenvalues -- 1.43098 1.43526 1.44239 1.44715 1.44931 Alpha virt. eigenvalues -- 1.45105 1.46122 1.46825 1.47117 1.48634 Alpha virt. eigenvalues -- 1.49389 1.49794 1.50347 1.51923 1.53304 Alpha virt. eigenvalues -- 1.53634 1.54810 1.55807 1.57089 1.57441 Alpha virt. eigenvalues -- 1.57728 1.58766 1.58974 1.60333 1.60747 Alpha virt. eigenvalues -- 1.61696 1.63768 1.65837 1.66674 1.69286 Alpha virt. eigenvalues -- 1.70400 1.72910 1.73270 1.74647 1.76208 Alpha virt. eigenvalues -- 1.76993 1.79891 1.81917 1.82161 1.82784 Alpha virt. eigenvalues -- 1.83451 1.84292 1.84711 1.86008 1.86720 Alpha virt. eigenvalues -- 1.87248 1.87687 1.88776 1.88910 1.90001 Alpha virt. eigenvalues -- 1.90219 1.91108 1.92021 1.93040 1.93780 Alpha virt. eigenvalues -- 1.93984 1.94805 1.95426 1.96735 1.97566 Alpha virt. eigenvalues -- 1.98685 1.99149 1.99981 2.00579 2.00594 Alpha virt. eigenvalues -- 2.01014 2.01175 2.01759 2.02296 2.03404 Alpha virt. eigenvalues -- 2.03681 2.03976 2.04309 2.04931 2.05569 Alpha virt. eigenvalues -- 2.07341 2.07835 2.09121 2.09943 2.12127 Alpha virt. eigenvalues -- 2.12437 2.13495 2.13879 2.14243 2.15160 Alpha virt. eigenvalues -- 2.16466 2.16826 2.17628 2.18294 2.18545 Alpha virt. eigenvalues -- 2.18844 2.20809 2.21483 2.22257 2.23315 Alpha virt. eigenvalues -- 2.23874 2.25435 2.28226 2.29296 2.29883 Alpha virt. eigenvalues -- 2.30424 2.31326 2.31749 2.33582 2.34027 Alpha virt. eigenvalues -- 2.34874 2.35289 2.36083 2.36533 2.37015 Alpha virt. eigenvalues -- 2.37630 2.38929 2.39670 2.39903 2.40758 Alpha virt. eigenvalues -- 2.41831 2.42317 2.43064 2.43487 2.44333 Alpha virt. eigenvalues -- 2.46345 2.46762 2.47530 2.47653 2.48382 Alpha virt. eigenvalues -- 2.48440 2.50661 2.51435 2.52144 2.53063 Alpha virt. eigenvalues -- 2.54445 2.55745 2.56077 2.56619 2.57348 Alpha virt. eigenvalues -- 2.57993 2.58446 2.59102 2.60288 2.61107 Alpha virt. eigenvalues -- 2.62724 2.64415 2.64722 2.65276 2.66143 Alpha virt. eigenvalues -- 2.66381 2.67334 2.68755 2.69296 2.70136 Alpha virt. eigenvalues -- 2.70738 2.71856 2.72403 2.73256 2.73439 Alpha virt. eigenvalues -- 2.73984 2.75626 2.75846 2.77712 2.78051 Alpha virt. eigenvalues -- 2.79010 2.80423 2.81637 2.82322 2.83081 Alpha virt. eigenvalues -- 2.84912 2.85139 2.87181 2.88700 2.89094 Alpha virt. eigenvalues -- 2.90299 2.91015 2.91870 2.93640 2.95666 Alpha virt. eigenvalues -- 2.97069 2.98365 2.99029 3.00742 3.01466 Alpha virt. eigenvalues -- 3.03340 3.04346 3.09217 3.11063 3.12952 Alpha virt. eigenvalues -- 3.13085 3.13871 3.14946 3.15603 3.19985 Alpha virt. eigenvalues -- 3.21323 3.24851 3.25245 3.26759 3.28773 Alpha virt. eigenvalues -- 3.30274 3.32239 3.33358 3.36589 3.40380 Alpha virt. eigenvalues -- 3.43312 3.44079 3.45815 3.47119 3.53224 Alpha virt. eigenvalues -- 3.54257 3.55041 3.55715 3.56681 3.58706 Alpha virt. eigenvalues -- 3.59560 3.64299 3.65728 3.83169 3.86990 Alpha virt. eigenvalues -- 3.91304 4.01740 4.09232 4.11391 4.12021 Alpha virt. eigenvalues -- 4.15714 4.16811 4.18812 4.20862 4.21059 Alpha virt. eigenvalues -- 4.24347 4.28344 4.30692 4.32246 4.36569 Alpha virt. eigenvalues -- 4.39391 4.44315 4.46105 4.48654 4.49911 Alpha virt. eigenvalues -- 4.51110 4.53209 4.58590 4.69655 4.70500 Alpha virt. eigenvalues -- 4.74177 4.81685 4.92272 4.97521 5.35396 Alpha virt. eigenvalues -- 5.82357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.307771 -0.000067 0.000000 -0.000408 -0.000010 -0.000002 2 F -0.000067 9.091746 0.000000 0.000020 -0.000061 -0.000001 3 F 0.000000 0.000000 9.086438 0.000000 -0.000000 -0.000000 4 O -0.000408 0.000020 0.000000 8.237342 -0.002799 0.003303 5 N -0.000010 -0.000061 -0.000000 -0.002799 6.653245 0.302416 6 N -0.000002 -0.000001 -0.000000 0.003303 0.302416 6.754309 7 N -0.000000 -0.000000 0.000000 -0.000037 -0.077286 -0.069946 8 N -0.084688 -0.000000 0.000000 -0.020757 0.000011 -0.000038 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000322 -0.117563 0.491682 11 C 0.000000 -0.000033 -0.000000 0.000480 0.400347 -0.104937 12 C 0.001334 -0.007388 0.000000 -0.058566 0.253865 -0.049013 13 C 0.001299 0.002473 -0.000030 0.234840 -0.049855 -0.002196 14 C -0.053043 -0.008153 0.000000 -0.043141 0.003592 0.000012 15 C 0.000092 -0.000127 -0.000000 -0.005988 -0.000087 0.000000 16 C 0.325008 0.000296 -0.000000 -0.009780 0.000084 -0.000038 17 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-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 0.001779 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.567918 -0.004770 0.000015 -0.000138 0.000000 -0.000000 38 H -0.004770 0.553767 -0.000134 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000134 0.554626 -0.004706 0.000000 -0.000000 40 H -0.000138 0.000014 -0.004706 0.559679 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.546686 -0.000121 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000121 0.553897 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.005399 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 0.002955 -0.000236 2 F -0.000045 0.015371 0.000146 -0.000005 -0.000002 0.000051 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003352 -0.002345 0.011448 0.000168 0.000023 5 N 0.000000 -0.032381 -0.032883 -0.000001 0.000001 0.000000 6 N 0.000000 0.002960 0.004439 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000119 -0.000223 0.000000 0.000000 -0.000000 8 N 0.000000 0.000193 0.002909 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 -0.001109 0.004095 -0.000000 -0.000000 0.000000 12 C 0.000006 0.365520 0.375745 0.000423 -0.000072 0.000054 13 C -0.000127 -0.029473 -0.032593 -0.006781 0.004428 -0.008930 14 C -0.000000 0.000696 -0.009979 -0.034175 -0.029676 -0.028812 15 C 0.000001 -0.000113 0.000048 0.386312 0.384253 0.383683 16 C -0.000000 0.000210 0.006039 -0.008431 -0.003437 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 -0.009630 0.005412 -0.001981 0.000061 0.007942 27 C 0.000235 -0.000196 -0.000087 0.000497 0.000015 0.000170 28 C 0.003102 0.000010 0.000001 0.000001 0.000001 -0.000093 29 C -0.030208 -0.000015 -0.000000 -0.000001 -0.000000 -0.000016 30 C 0.364999 0.000245 -0.000001 0.000004 -0.000000 -0.000037 31 C -0.028700 0.000594 0.000125 0.000062 0.000078 0.001440 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 -0.005399 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550659 0.000002 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000002 0.549210 -0.021065 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021065 0.544445 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.570017 -0.027564 -0.026107 47 H -0.000000 -0.000001 -0.000003 -0.027564 0.576047 -0.026615 48 H 0.000000 -0.000007 -0.000003 -0.026107 -0.026615 0.569764 Mulliken charges: 1 1 S 0.288612 2 F -0.297910 3 F -0.302216 4 O -0.599565 5 N -0.258628 6 N -0.291062 7 N -0.502016 8 N -0.515345 9 N -0.499605 10 C 0.196676 11 C 0.271986 12 C -0.070549 13 C 0.266283 14 C -0.126112 15 C -0.309273 16 C 0.090128 17 C -0.344038 18 C 0.256657 19 C 0.235028 20 C 0.096350 21 C -0.134168 22 C -0.092741 23 C 0.078436 24 C -0.089227 25 C -0.125605 26 C -0.010930 27 C -0.162469 28 C 0.343759 29 C -0.147055 30 C -0.138817 31 C 0.305106 32 H 0.132388 33 H 0.159768 34 H 0.340005 35 H 0.136814 36 H 0.177277 37 H 0.128219 38 H 0.140354 39 H 0.139640 40 H 0.133618 41 H 0.141309 42 H 0.136639 43 H 0.139386 44 H 0.153686 45 H 0.153557 46 H 0.126876 47 H 0.123087 48 H 0.125687 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288612 2 F -0.297910 3 F -0.302216 4 O -0.259561 5 N -0.258628 6 N -0.291062 7 N -0.502016 8 N -0.515345 9 N -0.499605 10 C 0.329064 11 C 0.431754 12 C 0.236694 13 C 0.266283 14 C 0.010703 15 C 0.066376 16 C 0.090128 17 C -0.166761 18 C 0.256657 19 C 0.235028 20 C 0.096350 21 C -0.005948 22 C 0.047612 23 C 0.078436 24 C 0.050414 25 C 0.008013 26 C -0.010930 27 C -0.021160 28 C 0.343759 29 C -0.010417 30 C 0.000569 31 C 0.305106 Electronic spatial extent (au): = 99901.9413 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3220 Y= 0.6055 Z= -2.9170 Tot= 11.7074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0289 YY= -194.2336 ZZ= -228.0890 XY= -92.6156 XZ= -85.2868 YZ= -6.5062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4216 YY= 13.2169 ZZ= -20.6385 XY= -92.6156 XZ= -85.2868 YZ= -6.5062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.1407 YYY= -5049.4733 ZZZ= -3837.0954 XYY= -960.4870 XXY= -1669.4303 XXZ= -1204.2219 XZZ= -950.4265 YZZ= -1538.3876 YYZ= -1193.5141 XYZ= -534.2939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4073.8962 YYYY= -92595.3245 ZZZZ= -58020.5272 XXXY= -2153.2253 XXXZ= -2756.5334 YYYX= -11269.7984 YYYZ= -26936.2402 ZZZX= -11865.1820 ZZZY= -23633.3247 XXYY= -16041.8928 XXZZ= -10789.3270 YYZZ= -21464.7026 XXYZ= -8410.1834 YYXZ= -4760.0195 ZZXY= -5148.2129 N-N= 3.121452042605D+03 E-N=-1.044331098142D+04 KE= 1.781592448726D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\12-Jan-2024\0\\# cam-b3lyp/6-31g(d,p) nosymm opt=vtight f req int=ultrafine scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0, 1\S,-2.9780673056,7.9264416528,6.6736549455\F,-1.98926032,10.819218837 8,2.8216884101\F,2.3677500406,9.3760652211,-0.0547416838\O,1.084468097 8,8.4184034021,4.4700113266\N,1.1258337523,11.1975185804,5.0892483295\ N,2.1432671359,10.9185112355,5.9355546168\N,2.7021277571,12.6230744893 ,4.5667798876\N,-0.4923524197,7.381517524,6.489984983\N,3.7693179754,4 .2546750383,11.9900825566\C,3.060289749,11.7966241109,5.5835899437\C,1 .480223208,12.2130641552,4.2841078894\C,-0.101824779,10.4279549947,5.1 159208397\C,-0.0550791104,9.1913575725,4.1797255635\C,-1.3511945618,8. 3392700349,4.3738934434\C,-1.3689642223,7.1179383771,3.4439880952\C,-1 .4783568601,7.8795804446,5.80336055\C,-2.1938535363,7.2286788792,8.034 169402\C,-0.8745401688,7.0127326499,7.7654945382\C,2.9853961811,4.7224 822572,11.2786017774\C,0.1210136178,6.4298080507,8.6822655524\C,-0.114 4689983,6.3713441186,10.0601798212\C,0.8182153167,5.810027152,10.91414 93421\C,2.0138881303,5.301830945,10.3972383353\C,2.2644104258,5.361854 9791,9.0237599384\C,1.3224743127,5.9223489291,8.1779729382\C,0.0698471 314,9.6493574168,2.7300126745\C,1.1790192002,9.2949117379,1.9662650272 \C,1.2834864161,9.7343280985,0.6584252866\C,0.3206962532,10.524808576, 0.0579145286\C,-0.7911070336,10.8856584452,0.8083847927\C,-0.892897258 7,10.4457265974,2.1147055203\H,4.0188359312,11.8480099121,6.0808217718 \H,0.825176593,12.6183501522,3.5265687649\H,0.9127227791,7.9734166641, 5.3229936168\H,-2.207694788,8.974789099,4.1406910193\H,-2.7441186372,7 .0028911467,8.9347813549\H,-1.0275558971,6.782117452,10.4752959795\H,0 .6288778188,5.7708118537,11.9803986581\H,3.1916807729,4.9676612171,8.6 245991323\H,1.5112360108,5.963522829,7.1125245659\H,1.9540302261,8.677 4687192,2.3989935678\H,0.4410687531,10.8473189211,-0.9690318069\H,-1.5 79573063,11.5026128447,0.394529996\H,-0.9297546159,11.0810494675,4.841 4054739\H,-0.2399988667,10.1046888159,6.1469094752\H,-0.4868411774,6.4 991884609,3.6168964899\H,-2.2599508808,6.5141095857,3.6274580369\H,-1. 3772590858,7.4278873551,2.3977377319\\Version=ES64L-G16RevA.03\HF=-179 4.7782438\RMSD=4.037e-09\RMSF=6.162e-07\Dipole=-4.4544233,0.2382318,-1 .1476212\Quadrupole=5.5177801,9.8264303,-15.3442104,-68.8574535,-63.40 86306,-4.837166\PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 1 days 10 hours 40 minutes 36.4 seconds. Elapsed time: 0 days 8 hours 41 minutes 4.8 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 12 06:25:23 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-43480.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9780673056,7.9264416528,6.6736549455 F,0,-1.98926032,10.8192188378,2.8216884101 F,0,2.3677500406,9.3760652211,-0.0547416838 O,0,1.0844680978,8.4184034021,4.4700113266 N,0,1.1258337523,11.1975185804,5.0892483295 N,0,2.1432671359,10.9185112355,5.9355546168 N,0,2.7021277571,12.6230744893,4.5667798876 N,0,-0.4923524197,7.381517524,6.489984983 N,0,3.7693179754,4.2546750383,11.9900825566 C,0,3.060289749,11.7966241109,5.5835899437 C,0,1.480223208,12.2130641552,4.2841078894 C,0,-0.101824779,10.4279549947,5.1159208397 C,0,-0.0550791104,9.1913575725,4.1797255635 C,0,-1.3511945618,8.3392700349,4.3738934434 C,0,-1.3689642223,7.1179383771,3.4439880952 C,0,-1.4783568601,7.8795804446,5.80336055 C,0,-2.1938535363,7.2286788792,8.034169402 C,0,-0.8745401688,7.0127326499,7.7654945382 C,0,2.9853961811,4.7224822572,11.2786017774 C,0,0.1210136178,6.4298080507,8.6822655524 C,0,-0.1144689983,6.3713441186,10.0601798212 C,0,0.8182153167,5.810027152,10.9141493421 C,0,2.0138881303,5.301830945,10.3972383353 C,0,2.2644104258,5.3618549791,9.0237599384 C,0,1.3224743127,5.9223489291,8.1779729382 C,0,0.0698471314,9.6493574168,2.7300126745 C,0,1.1790192002,9.2949117379,1.9662650272 C,0,1.2834864161,9.7343280985,0.6584252866 C,0,0.3206962532,10.524808576,0.0579145286 C,0,-0.7911070336,10.8856584452,0.8083847927 C,0,-0.8928972587,10.4457265974,2.1147055203 H,0,4.0188359312,11.8480099121,6.0808217718 H,0,0.825176593,12.6183501522,3.5265687649 H,0,0.9127227791,7.9734166641,5.3229936168 H,0,-2.207694788,8.974789099,4.1406910193 H,0,-2.7441186372,7.0028911467,8.9347813549 H,0,-1.0275558971,6.782117452,10.4752959795 H,0,0.6288778188,5.7708118537,11.9803986581 H,0,3.1916807729,4.9676612171,8.6245991323 H,0,1.5112360108,5.963522829,7.1125245659 H,0,1.9540302261,8.6774687192,2.3989935678 H,0,0.4410687531,10.8473189211,-0.9690318069 H,0,-1.579573063,11.5026128447,0.394529996 H,0,-0.9297546159,11.0810494675,4.8414054739 H,0,-0.2399988667,10.1046888159,6.1469094752 H,0,-0.4868411774,6.4991884609,3.6168964899 H,0,-2.2599508808,6.5141095857,3.6274580369 H,0,-1.3772590858,7.4278873551,2.3977377319 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) 89.5244 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.7285 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4193 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0785 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4844 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.6467 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.4433 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.3249 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.9573 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.732 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.3094 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.5333 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9433 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.521 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.7414 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.7083 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4081 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3977 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.7771 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6591 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7349 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2667 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1356 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.5405 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.6681 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.4626 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.5932 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.7363 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.8572 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.3255 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.9445 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.3005 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.2279 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.3431 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7867 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6292 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6089 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1792 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.6352 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.7285 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.6148 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.4781 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.8596 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.6502 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0326 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.5412 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4221 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.0334 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.9788 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.9877 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.7549 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.208 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.0295 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.7179 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2795 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 120.0007 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 119.9314 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 119.9996 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 120.0687 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.7264 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9841 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2891 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.742 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3954 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8611 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6656 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3391 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.9897 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8487 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7856 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3657 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4892 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8669 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6439 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1073 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3016 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5911 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1358 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.6071 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.257 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.0595 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.6657 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2745 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9915 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0158 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0203 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.3876 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3913 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4502 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.823 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.9248 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -168.1783 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0541 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.662 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0858 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.5663 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.5409 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.9786 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -89.3408 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 147.9116 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 31.0495 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.9581 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -33.7896 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -150.6516 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) -0.0425 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6291 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0753 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.5328 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4259 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.7765 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7465 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9422 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.1136 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.2995 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.3145 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 174.911 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.9031 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.4829 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.3241 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.8618 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.2478 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.4531 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.5799 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.9207 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.6828 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.2841 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0567 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.7771 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.8101 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.8491 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.5752 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.6884 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.4666 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.6467 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.7038 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.183 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.5046 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.4851 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.7361 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.3377 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.6427 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4215 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.4863 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.5332 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.2456 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 136.7486 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -45.0476 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -99.9 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 78.3038 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 18.6776 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -163.1185 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.7157 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9711 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0109 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2445 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 162.9487 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -17.148 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -17.833 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 162.0702 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3153 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.6916 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5889 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.4042 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4985 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0476 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4068 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9528 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3765 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.86 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6283 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8552 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8241 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0236 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3391 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4613 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9968 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1915 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2029 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9919 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0159 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5598 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7888 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2449 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.1488 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8557 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0104 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.9851 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.6654 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.1521 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8094 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0081 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9598 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0214 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0447 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9741 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.968 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0288 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0131 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9901 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0054 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9689 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9914 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0344 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8037 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0162 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2214 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9587 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 -2.978067 7.926442 6.673655 2 9 0 -1.989260 10.819219 2.821688 3 9 0 2.367750 9.376065 -0.054742 4 8 0 1.084468 8.418403 4.470011 5 7 0 1.125834 11.197519 5.089248 6 7 0 2.143267 10.918511 5.935555 7 7 0 2.702128 12.623074 4.566780 8 7 0 -0.492352 7.381518 6.489985 9 7 0 3.769318 4.254675 11.990083 10 6 0 3.060290 11.796624 5.583590 11 6 0 1.480223 12.213064 4.284108 12 6 0 -0.101825 10.427955 5.115921 13 6 0 -0.055079 9.191358 4.179726 14 6 0 -1.351195 8.339270 4.373893 15 6 0 -1.368964 7.117938 3.443988 16 6 0 -1.478357 7.879580 5.803361 17 6 0 -2.193854 7.228679 8.034169 18 6 0 -0.874540 7.012733 7.765495 19 6 0 2.985396 4.722482 11.278602 20 6 0 0.121014 6.429808 8.682266 21 6 0 -0.114469 6.371344 10.060180 22 6 0 0.818215 5.810027 10.914149 23 6 0 2.013888 5.301831 10.397238 24 6 0 2.264410 5.361855 9.023760 25 6 0 1.322474 5.922349 8.177973 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179019 9.294912 1.966265 28 6 0 1.283486 9.734328 0.658425 29 6 0 0.320696 10.524809 0.057915 30 6 0 -0.791107 10.885658 0.808385 31 6 0 -0.892897 10.445727 2.114706 32 1 0 4.018836 11.848010 6.080822 33 1 0 0.825177 12.618350 3.526569 34 1 0 0.912723 7.973417 5.322994 35 1 0 -2.207695 8.974789 4.140691 36 1 0 -2.744119 7.002891 8.934781 37 1 0 -1.027556 6.782117 10.475296 38 1 0 0.628878 5.770812 11.980399 39 1 0 3.191681 4.967661 8.624599 40 1 0 1.511236 5.963523 7.112525 41 1 0 1.954030 8.677469 2.398994 42 1 0 0.441069 10.847319 -0.969032 43 1 0 -1.579573 11.502613 0.394530 44 1 0 -0.929755 11.081049 4.841405 45 1 0 -0.239999 10.104689 6.146909 46 1 0 -0.486841 6.499188 3.616896 47 1 0 -2.259951 6.514110 3.627458 48 1 0 -1.377259 7.427887 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917677 0.000000 3 F 8.714958 5.416649 0.000000 4 O 4.647824 4.234228 4.799721 0.000000 5 N 5.481997 3.871531 5.596488 2.847569 0.000000 6 N 5.977068 5.175307 6.189764 3.085354 1.352498 7 N 7.665631 5.320560 5.658033 4.506156 2.188581 8 N 2.551363 5.245467 7.415649 2.764379 4.375209 9 N 9.342028 12.661513 13.163237 9.005361 10.139655 10 C 7.254537 5.837926 6.174909 4.068944 2.084567 11 C 6.630341 4.014821 5.259456 3.819769 1.343568 12 C 4.117873 2.996498 5.825892 2.421319 1.449167 13 C 4.045189 2.869713 4.882103 1.407228 2.499294 14 C 2.847112 2.994431 5.875228 2.438843 3.849284 15 C 3.697788 3.804143 5.594933 2.960281 5.057062 16 C 1.734572 4.218159 7.165847 2.938745 4.277906 17 C 1.718390 6.332756 9.531525 4.986588 5.953534 18 C 2.540040 6.338230 8.789419 4.083361 5.355018 19 C 8.187416 11.551484 12.267110 7.976858 9.148342 20 C 3.984813 7.620141 9.490182 4.756663 6.053966 21 C 4.699689 8.700241 10.839806 6.072716 7.038499 22 C 6.072295 9.922794 11.637622 6.957114 7.940350 23 C 6.758200 10.190963 11.223568 6.760833 7.982639 24 C 6.291556 9.292052 9.926921 5.609936 7.129636 25 C 4.977351 7.977262 8.988790 4.476149 6.116069 26 C 5.273570 2.370001 3.620760 2.360572 3.012956 27 C 6.427566 3.618461 2.346089 2.654421 3.657289 28 C 7.590275 4.070328 1.346324 4.037258 4.668830 29 C 7.835903 3.614004 2.350049 4.948423 5.139563 30 C 6.923955 2.343795 3.605861 4.797149 4.700820 31 C 5.610593 1.356957 4.059864 3.683406 3.672652 32 H 8.042811 6.912133 6.817751 4.792434 3.126631 33 H 6.810493 3.413911 5.071265 4.312409 2.133336 34 H 4.118828 4.772486 5.744960 0.977286 3.239581 35 H 2.847527 2.278026 6.220721 3.355049 4.117366 36 H 2.453644 7.245969 10.610122 6.049456 6.881828 37 H 4.423398 8.706364 11.363906 6.572786 7.289881 38 H 6.768923 10.780679 12.683301 7.976417 8.785446 39 H 7.115220 9.734303 9.769537 5.797290 7.455035 40 H 4.919299 7.364953 7.984283 3.632003 5.624668 41 H 6.569807 4.507250 2.584573 2.261055 3.778099 42 H 8.867507 4.502982 2.590871 5.991392 6.106906 43 H 7.360176 2.554598 4.506152 5.763594 5.427033 44 H 4.183811 2.295727 6.144328 3.359272 2.073749 45 H 3.538254 3.824600 6.766958 2.722087 2.044119 46 H 4.193689 4.642443 5.468641 2.623014 5.181008 47 H 3.433612 4.388223 6.570008 3.939717 5.961098 48 H 4.592887 3.472090 4.882125 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432522 0.000000 9 N 9.149211 11.237189 7.628240 0.000000 10 C 1.317532 1.358382 5.738988 9.921031 0.000000 11 C 2.200630 1.319493 5.665756 11.311850 2.087747 12 C 2.439853 3.603090 3.364721 10.017446 3.477203 13 C 3.301321 4.419127 2.967158 9.999926 4.296949 14 C 4.615467 5.900645 2.476438 10.045392 5.733922 15 C 5.743520 6.938370 3.180569 10.374775 6.788688 16 C 4.729560 6.442540 1.300663 8.885582 5.999237 17 C 6.068745 8.068019 2.302818 7.749410 7.380886 18 C 5.264119 7.382429 1.381664 6.857073 6.567283 19 C 8.224847 10.370542 6.488147 1.157403 9.081974 20 C 5.637587 7.871208 2.467400 5.383584 6.858852 21 C 6.541149 8.786057 3.729549 4.825828 7.717034 22 C 7.255259 9.500307 4.874464 3.505105 8.323527 23 C 7.174291 9.384483 5.086548 2.591375 8.151595 24 C 6.358311 8.531212 4.254268 3.505662 7.339921 25 C 5.537488 7.735883 2.876121 4.827045 6.652664 26 C 4.023098 4.375569 4.426800 11.337441 4.657940 27 C 4.395578 4.489900 5.188314 11.514797 4.783595 28 C 5.476277 5.062868 6.534249 12.830137 5.627374 29 C 6.166313 5.513964 7.205058 13.913454 6.297299 30 C 5.907580 5.417272 6.681979 13.776712 6.202072 31 C 4.903132 4.865975 5.356574 12.553424 5.430080 32 H 2.098292 2.150992 6.361430 9.624986 1.081060 33 H 3.229555 2.145928 6.159719 12.257655 3.146792 34 H 3.250085 5.039161 1.920013 8.151028 4.392820 35 H 5.092196 6.131712 3.316639 10.936961 6.147875 36 H 6.943629 8.962561 3.345271 7.701455 8.240238 37 H 6.911810 9.107024 4.065517 5.629613 8.110767 38 H 8.082841 10.305999 5.830624 3.487281 9.118187 39 H 6.613830 8.678186 4.894423 3.488337 7.476613 40 H 5.131923 7.228324 2.532317 5.640006 6.225936 41 H 4.191103 4.563634 4.939685 10.716593 4.592885 42 H 7.111671 6.237861 8.277680 14.915725 7.120277 43 H 6.701020 6.082439 7.437745 14.683326 6.967145 44 H 3.266044 3.955228 4.073779 10.944599 4.121085 45 H 2.527239 4.182725 2.756274 9.189122 3.751250 46 H 5.641282 6.969489 3.005524 9.657276 6.671795 47 H 6.641867 7.926159 3.474315 10.554175 7.748314 48 H 6.090543 6.952418 4.187087 11.338854 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390982 1.551715 0.000000 14 C 4.799090 2.544432 1.563224 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462637 2.976848 2.526395 1.506938 2.481674 17 C 7.239192 4.809171 4.825267 3.916773 4.665026 18 C 6.686435 4.391022 4.275004 3.672854 4.350970 19 C 10.358441 8.947737 8.922409 8.919763 9.277922 20 C 7.391704 5.362243 5.284887 4.937156 5.489363 21 C 8.368497 6.395463 6.521943 6.142970 6.775334 22 C 9.240919 7.469350 7.586073 7.340188 7.892889 23 C 9.242311 7.658048 7.620138 7.538601 7.942898 24 C 8.367695 6.821704 6.596195 6.599914 6.886152 25 C 7.400011 5.630744 5.345096 5.240328 5.575293 26 C 3.313150 2.515600 1.525463 2.537328 2.998003 27 C 3.738814 3.583948 2.536361 3.621037 3.662663 28 C 4.396409 4.719054 3.806065 4.763658 4.651919 29 C 4.696320 5.076547 4.348405 5.118542 5.091877 30 C 4.359082 4.386282 3.844260 4.417085 4.634225 31 C 3.668990 3.103773 2.557282 3.122679 3.614942 32 H 3.131453 4.464016 5.221949 6.637928 7.639035 33 H 1.080374 2.860630 3.598019 4.874944 5.922466 34 H 4.401812 2.664009 1.930565 2.481927 3.077109 35 H 4.909963 2.738148 2.163835 1.091724 2.153313 36 H 8.162091 5.770310 5.884800 4.952559 5.661545 37 H 8.609004 6.547672 6.810606 6.305282 7.047597 38 H 10.072750 8.327302 8.545082 8.269014 8.869973 39 H 8.617704 7.278242 6.938153 7.076296 7.229240 40 H 6.859859 5.149713 4.633958 4.619284 4.804830 41 H 4.034673 3.830462 2.733424 3.865116 3.816601 42 H 5.526353 6.123500 5.431213 6.168417 6.054688 43 H 4.999591 5.062624 4.689743 5.088637 5.344990 44 H 2.720300 1.089660 2.184906 2.813100 4.225154 45 H 3.297642 1.089280 2.176737 2.737708 4.183423 46 H 6.079711 4.222620 2.784056 2.169344 1.091279 47 H 6.848224 4.710755 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834337 2.176348 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533147 1.473566 4.226182 0.000000 21 C 4.717571 3.027141 2.500933 3.716512 1.399113 22 C 5.973061 4.402206 3.771730 2.451989 2.418992 23 C 6.320149 5.196338 4.265710 1.433972 2.792210 24 C 5.542402 4.933603 3.763195 2.452128 2.418944 25 C 4.161033 3.753897 2.487157 3.717377 1.398332 26 C 3.869692 6.254447 5.761921 10.288484 6.767380 27 C 4.877306 7.243276 6.561746 10.530419 7.377863 28 C 6.126845 8.530637 7.910410 11.866054 8.755182 29 C 6.576015 8.989331 8.553950 12.910129 9.549258 30 C 5.870145 8.219073 7.962907 12.722899 9.093105 31 C 4.531451 6.861628 6.611898 11.479272 7.764564 32 H 6.785613 7.984441 7.082595 8.880206 7.163619 33 H 5.739859 7.647324 7.230524 11.274098 8.085488 34 H 2.440660 4.189979 3.175379 7.094633 3.780772 35 H 2.120350 4.267115 4.331993 9.797963 5.703132 36 H 3.489489 1.079293 2.205142 6.597052 2.932775 37 H 4.820231 2.742037 2.723898 4.581613 2.158308 38 H 6.858800 5.066154 4.644141 2.672956 3.401453 39 H 6.184490 5.870672 4.631904 2.673274 3.401499 40 H 3.784554 4.022156 2.686846 4.590156 2.148075 41 H 4.899757 7.145568 6.290587 9.775125 6.920364 42 H 7.639173 10.054601 9.629477 13.928092 10.619057 43 H 6.510918 8.775417 8.659516 13.611471 9.864680 44 H 3.387584 5.160663 5.010444 9.858868 6.122938 45 H 2.569565 3.956101 3.547204 8.105898 4.479186 46 H 2.769334 4.791487 4.198202 8.597374 5.102182 47 H 2.685135 4.464760 4.392190 9.447941 5.588128 48 H 3.436934 5.698761 5.407207 10.257764 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405696 1.398247 0.000000 24 C 2.784296 2.421964 1.397429 0.000000 25 C 2.410209 2.784521 2.405875 1.384468 0.000000 26 C 8.031855 9.070866 9.025887 7.925279 6.718626 27 C 8.702403 9.609331 9.366056 8.152009 7.069659 28 C 10.082506 10.990746 10.724971 9.489971 8.430676 29 C 10.839093 11.846287 11.706751 10.527132 9.387308 30 C 10.316617 11.422715 11.445228 10.360549 9.133044 31 C 8.963097 10.091968 10.173958 9.140535 7.882387 32 H 7.931795 8.370320 8.093437 7.335469 6.839727 33 H 9.088239 10.046375 10.106957 9.216682 8.168188 34 H 5.105163 5.995849 5.839340 4.726837 3.539164 35 H 6.797048 8.065456 8.393853 7.543035 6.170829 36 H 2.929237 4.246298 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867964 3.396989 38 H 2.144865 1.083639 2.155132 3.403517 3.868137 39 H 3.868054 3.403668 2.154325 1.083766 2.145888 40 H 3.390856 3.867323 3.388191 2.140583 1.082823 41 H 8.263817 9.056499 8.681615 7.414658 6.433207 42 H 11.915808 12.912263 12.744344 11.544296 10.425924 43 H 11.040889 12.199070 12.305155 11.267153 10.007158 44 H 7.076837 8.229052 8.540005 7.771999 6.543501 45 H 5.409927 6.503116 6.797996 6.086280 4.904947 46 H 6.455301 7.444999 7.325322 6.172284 4.940626 47 H 6.782579 7.941455 8.097237 7.135658 5.821609 48 H 7.837343 8.942418 8.944943 7.838011 6.554870 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 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784342 2.377391 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626412 5.613595 6.430565 7.190446 7.201407 33 H 3.165429 3.688495 4.093150 4.082766 3.605984 34 H 3.200432 3.617304 4.999647 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308990 8.318930 9.601063 10.029744 9.215664 37 H 8.331553 9.142577 10.508445 11.151115 10.504481 38 H 10.046157 10.630372 12.013536 12.839045 12.368990 39 H 8.149250 8.192028 9.477460 10.607192 10.581989 40 H 5.905031 6.139422 7.478385 8.484706 8.322883 41 H 2.145760 1.081264 2.143865 3.400161 3.865478 42 H 3.905873 3.401545 2.144069 1.083107 2.163085 43 H 3.407290 3.867057 3.375438 2.163431 1.083322 44 H 2.739877 3.987938 4.920307 4.975421 4.040131 45 H 3.460999 4.488556 5.708032 6.129171 5.423420 46 H 3.319643 3.649074 4.727868 5.433607 5.217416 47 H 4.007885 4.724292 5.633907 5.957104 5.405101 48 H 2.671975 3.194762 3.927397 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466962 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023417 4.980985 0.000000 35 H 2.827891 7.126653 4.780271 3.483905 0.000000 36 H 7.860889 8.795329 8.574498 5.230623 5.211471 37 H 9.129055 8.392898 9.261697 5.632947 6.806450 38 H 11.022819 9.123002 10.880926 7.018054 8.931553 39 H 9.437780 7.382018 9.493329 5.012865 8.081817 40 H 7.130793 6.479171 7.590552 2.756866 5.632936 41 H 3.363414 5.279357 4.251621 3.182733 4.521268 42 H 3.383811 7.968829 4.847114 6.933351 6.052403 43 H 2.132495 7.987202 4.103335 6.554122 4.562691 44 H 2.799980 5.158772 2.678035 3.644727 2.561340 45 H 4.098933 4.602305 3.784082 2.559282 3.028764 46 H 4.242243 7.414981 6.258889 2.653845 3.060114 47 H 4.428868 8.596083 6.840317 3.882045 2.514176 48 H 3.069539 7.887993 5.750294 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317005 0.000000 38 H 4.708599 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292295 4.950949 2.470224 0.000000 41 H 8.221517 8.815264 10.099901 7.352048 5.457009 42 H 11.091013 12.233371 13.910210 11.583350 9.503067 43 H 9.723145 11.144938 13.113472 11.541425 9.239376 44 H 6.056321 7.087390 9.032894 8.286875 6.107823 45 H 4.864565 5.513135 7.318950 6.656157 4.598749 46 H 5.799045 6.885497 8.468975 6.399546 4.061855 47 H 5.351729 6.963010 8.869579 7.555343 5.164367 48 H 6.691925 8.110873 9.929646 8.105660 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282627 0.000000 43 H 4.948299 2.524223 0.000000 44 H 4.478704 5.974527 4.513832 0.000000 45 H 4.571389 7.186931 6.069474 1.770137 0.000000 46 H 3.490852 6.387331 6.050782 4.763302 4.411522 47 H 4.893555 6.870220 5.983302 4.909178 4.829089 48 H 3.557941 5.131663 4.545015 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772477 1.768148 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299128 0.0724515 0.0654878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4520426048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-43480.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2077 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3043 2478. Error on total polarization charges = 0.01089 SCF Done: E(RCAM-B3LYP) = -1794.77824383 A.U. after 1 cycles NFock= 1 Conv=0.30D-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 0.13479261D+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= 35.6880, EpsInf= 1.8069) 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= 35.6880, EpsInf= 1.8069) 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= 2.61D+01 7.72D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 6.21D-01 1.09D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.31D-03 6.68D-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 2.86D-05. 105 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 6.01D-10 1.45D-06. 23 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D-12 8.67D-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= 9.92D-15 Solved reduced A of dimension 995 with 147 vectors. Isotropic polarizability for W= 0.000000 351.73 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 -- -89.00292 -24.79617 -24.78356 -19.22165 -14.49942 Alpha occ. eigenvalues -- -14.43319 -14.42998 -14.41831 -14.40104 -10.35614 Alpha occ. eigenvalues -- -10.35232 -10.34737 -10.34684 -10.32950 -10.31686 Alpha occ. eigenvalues -- -10.31569 -10.31241 -10.31085 -10.30825 -10.30507 Alpha occ. eigenvalues -- -10.29852 -10.29280 -10.29178 -10.29040 -10.28992 Alpha occ. eigenvalues -- -10.28348 -10.28254 -10.28108 -10.27993 -10.27740 Alpha occ. eigenvalues -- -10.25697 -8.06534 -6.03021 -6.02627 -6.02342 Alpha occ. eigenvalues -- -1.31237 -1.30323 -1.16890 -1.11936 -1.07146 Alpha occ. eigenvalues -- -0.99998 -0.99001 -0.96707 -0.96547 -0.92942 Alpha occ. eigenvalues -- -0.91131 -0.89887 -0.88483 -0.86117 -0.85024 Alpha occ. 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0.000000 20 C -0.036082 0.002856 0.002906 -0.038062 -0.000000 -0.000000 21 C 0.372447 -0.028290 0.000538 0.004826 -0.000000 -0.000000 22 C -0.032135 0.377991 0.004128 0.000527 -0.000000 -0.000000 23 C 0.003504 -0.040796 -0.041257 0.003638 0.000000 -0.000000 24 C 0.000559 0.004092 0.378850 -0.035356 0.000000 0.000000 25 C 0.004792 0.000575 -0.028853 0.376370 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.032138 -0.000098 27 C 0.000000 -0.000000 0.000000 0.000000 0.366857 0.005994 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.035774 -0.032178 29 C -0.000000 0.000000 0.000000 -0.000000 0.006018 0.370939 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000274 -0.032216 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 0.001779 -0.000001 0.000000 -0.000005 0.000000 -0.000000 37 H 0.567918 -0.004770 0.000015 -0.000138 0.000000 -0.000000 38 H -0.004770 0.553767 -0.000134 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000134 0.554626 -0.004706 0.000000 -0.000000 40 H -0.000138 0.000014 -0.004706 0.559679 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.546686 -0.000121 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000121 0.553897 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.005399 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 0.002955 -0.000236 2 F -0.000045 0.015371 0.000146 -0.000005 -0.000002 0.000051 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003352 -0.002345 0.011448 0.000168 0.000023 5 N 0.000000 -0.032381 -0.032883 -0.000001 0.000001 0.000000 6 N 0.000000 0.002960 0.004439 -0.000000 0.000000 -0.000000 7 N 0.000000 0.000119 -0.000223 0.000000 0.000000 -0.000000 8 N 0.000000 0.000193 0.002909 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 -0.001109 0.004095 -0.000000 -0.000000 0.000000 12 C 0.000006 0.365520 0.375744 0.000423 -0.000072 0.000054 13 C -0.000127 -0.029473 -0.032593 -0.006781 0.004428 -0.008930 14 C -0.000000 0.000696 -0.009979 -0.034175 -0.029676 -0.028812 15 C 0.000001 -0.000113 0.000048 0.386312 0.384253 0.383683 16 C -0.000000 0.000210 0.006039 -0.008431 -0.003437 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 -0.009630 0.005412 -0.001981 0.000061 0.007942 27 C 0.000235 -0.000196 -0.000087 0.000497 0.000015 0.000170 28 C 0.003102 0.000010 0.000001 0.000001 0.000001 -0.000093 29 C -0.030208 -0.000015 -0.000000 -0.000001 -0.000000 -0.000016 30 C 0.364999 0.000245 -0.000001 0.000004 -0.000000 -0.000037 31 C -0.028700 0.000594 0.000125 0.000062 0.000078 0.001440 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 -0.005399 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550659 0.000002 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000002 0.549210 -0.021065 -0.000013 -0.000001 -0.000007 45 H -0.000000 -0.021065 0.544445 -0.000010 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000010 0.570017 -0.027564 -0.026107 47 H -0.000000 -0.000001 -0.000003 -0.027564 0.576047 -0.026615 48 H 0.000000 -0.000007 -0.000003 -0.026107 -0.026615 0.569764 Mulliken charges: 1 1 S 0.288612 2 F -0.297910 3 F -0.302216 4 O -0.599566 5 N -0.258627 6 N -0.291062 7 N -0.502016 8 N -0.515344 9 N -0.499608 10 C 0.196676 11 C 0.271985 12 C -0.070549 13 C 0.266283 14 C -0.126112 15 C -0.309273 16 C 0.090128 17 C -0.344038 18 C 0.256657 19 C 0.235031 20 C 0.096350 21 C -0.134168 22 C -0.092742 23 C 0.078437 24 C -0.089226 25 C -0.125605 26 C -0.010930 27 C -0.162469 28 C 0.343759 29 C -0.147056 30 C -0.138817 31 C 0.305106 32 H 0.132388 33 H 0.159768 34 H 0.340005 35 H 0.136814 36 H 0.177277 37 H 0.128219 38 H 0.140354 39 H 0.139640 40 H 0.133618 41 H 0.141309 42 H 0.136639 43 H 0.139386 44 H 0.153686 45 H 0.153557 46 H 0.126876 47 H 0.123087 48 H 0.125687 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288612 2 F -0.297910 3 F -0.302216 4 O -0.259561 5 N -0.258627 6 N -0.291062 7 N -0.502016 8 N -0.515344 9 N -0.499608 10 C 0.329064 11 C 0.431753 12 C 0.236694 13 C 0.266283 14 C 0.010703 15 C 0.066376 16 C 0.090128 17 C -0.166761 18 C 0.256657 19 C 0.235031 20 C 0.096350 21 C -0.005949 22 C 0.047612 23 C 0.078437 24 C 0.050414 25 C 0.008013 26 C -0.010930 27 C -0.021160 28 C 0.343759 29 C -0.010417 30 C 0.000569 31 C 0.305106 APT charges: 1 1 S -0.166134 2 F -0.660094 3 F -0.667165 4 O -0.957257 5 N -0.350463 6 N -0.321738 7 N -0.666912 8 N -0.790773 9 N -0.600211 10 C 0.311493 11 C 0.416434 12 C 0.306873 13 C 0.672443 14 C -0.003695 15 C -0.006413 16 C 0.515727 17 C -0.070583 18 C 0.159581 19 C 0.493637 20 C 0.340867 21 C -0.207109 22 C 0.063093 23 C -0.129158 24 C 0.081824 25 C -0.221744 26 C -0.034939 27 C -0.148163 28 C 0.680878 29 C -0.099324 30 C -0.047703 31 C 0.530125 32 H 0.069006 33 H 0.111311 34 H 0.567445 35 H 0.028571 36 H 0.135396 37 H 0.064769 38 H 0.065616 39 H 0.064598 40 H 0.091576 41 H 0.141976 42 H 0.086324 43 H 0.085777 44 H 0.038356 45 H 0.015854 46 H 0.024521 47 H -0.006233 48 H -0.008261 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.166134 2 F -0.660094 3 F -0.667165 4 O -0.389812 5 N -0.350463 6 N -0.321738 7 N -0.666912 8 N -0.790773 9 N -0.600211 10 C 0.380499 11 C 0.527745 12 C 0.361083 13 C 0.672443 14 C 0.024876 15 C 0.003614 16 C 0.515727 17 C 0.064813 18 C 0.159581 19 C 0.493637 20 C 0.340867 21 C -0.142340 22 C 0.128709 23 C -0.129158 24 C 0.146422 25 C -0.130168 26 C -0.034939 27 C -0.006187 28 C 0.680878 29 C -0.013000 30 C 0.038074 31 C 0.530125 Electronic spatial extent (au): = 99901.9414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3220 Y= 0.6055 Z= -2.9170 Tot= 11.7074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0290 YY= -194.2337 ZZ= -228.0891 XY= -92.6156 XZ= -85.2868 YZ= -6.5061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4216 YY= 13.2169 ZZ= -20.6385 XY= -92.6156 XZ= -85.2868 YZ= -6.5061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.1410 YYY= -5049.4744 ZZZ= -3837.0976 XYY= -960.4870 XXY= -1669.4305 XXZ= -1204.2225 XZZ= -950.4275 YZZ= -1538.3876 YYZ= -1193.5137 XYZ= -534.2940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4073.8973 YYYY= -92595.3421 ZZZZ= -58020.5629 XXXY= -2153.2261 XXXZ= -2756.5365 YYYX= -11269.7990 YYYZ= -26936.2389 ZZZX= -11865.1984 ZZZY= -23633.3281 XXYY= -16041.8936 XXZZ= -10789.3351 YYZZ= -21464.6996 XXYZ= -8410.1856 YYXZ= -4760.0186 ZZXY= -5148.2151 N-N= 3.121452042605D+03 E-N=-1.044331097260D+04 KE= 1.781592449067D+03 Exact polarizability: 396.159 -67.665 246.310 37.520 -86.675 412.713 Approx polarizability: 385.947 -66.154 240.438 18.225 -65.868 369.786 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 --- -0.0017 -0.0016 0.0006 1.4016 2.7222 6.0202 Low frequencies --- 14.7285 25.0030 30.1139 Diagonal vibrational polarizability: 77.9282125 87.3383390 99.3943898 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 -- 14.5876 24.9764 30.1074 Red. masses -- 8.7886 6.8302 4.8702 Frc consts -- 0.0011 0.0025 0.0026 IR Inten -- 0.2813 0.2492 0.2764 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 0.02 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 0.15 -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 -- 34.1581 37.0494 48.5759 Red. masses -- 6.9660 8.7286 6.5125 Frc consts -- 0.0048 0.0071 0.0091 IR Inten -- 2.2910 0.5585 0.7729 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 -0.16 -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 -0.00 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 -0.05 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 0.05 0.07 0.07 0.01 -0.03 -0.04 28 6 0.09 -0.06 0.09 0.11 0.14 0.10 -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 0.04 0.01 -0.02 -0.00 0.01 0.01 0.01 31 6 0.08 0.03 0.04 -0.04 -0.07 -0.03 0.01 -0.02 0.00 32 1 0.07 0.03 -0.23 0.05 -0.10 -0.18 -0.00 -0.08 -0.01 33 1 -0.22 0.13 0.16 0.04 -0.14 -0.18 -0.17 0.15 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 -0.10 -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 0.18 0.00 0.08 0.15 0.16 0.08 -0.01 0.05 0.00 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 -- 61.6792 69.6891 78.3731 Red. masses -- 8.0359 5.8527 6.0784 Frc consts -- 0.0180 0.0167 0.0220 IR Inten -- 3.1744 0.3137 0.5473 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.14 0.02 -0.01 -0.03 -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 0.12 -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 -0.02 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 0.01 -0.08 0.02 -0.07 46 1 0.12 -0.00 0.04 0.06 -0.10 0.04 -0.25 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 -0.04 0.00 0.10 -0.14 -0.02 -0.35 0.16 -0.04 10 11 12 A A A Frequencies -- 93.6768 109.2659 143.1725 Red. masses -- 5.3011 5.8023 5.7984 Frc consts -- 0.0274 0.0408 0.0700 IR Inten -- 0.0808 0.2108 5.3635 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 -0.11 -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 -- 155.8312 163.0151 176.8628 Red. masses -- 8.2791 7.9498 7.4484 Frc consts -- 0.1185 0.1245 0.1373 IR Inten -- 8.6076 1.1462 2.1508 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 -- 191.9241 205.4173 222.9230 Red. masses -- 4.4416 3.4052 1.3666 Frc consts -- 0.0964 0.0847 0.0400 IR Inten -- 1.6444 6.4707 0.6654 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 -- 228.8162 257.6641 276.9858 Red. masses -- 6.8819 6.1312 7.6449 Frc consts -- 0.2123 0.2398 0.3456 IR Inten -- 2.4506 0.2445 1.0579 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 -- 291.4643 297.2208 302.0276 Red. masses -- 4.8992 5.3909 6.4065 Frc consts -- 0.2452 0.2806 0.3443 IR Inten -- 0.3609 0.8767 7.0360 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 -0.05 -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 -- 322.7379 345.7097 384.6962 Red. masses -- 7.4324 8.6958 3.8808 Frc consts -- 0.4561 0.6123 0.3384 IR Inten -- 4.9656 5.7952 5.1201 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 -- 396.5264 403.2635 409.6199 Red. masses -- 4.1458 3.2690 5.4509 Frc consts -- 0.3841 0.3132 0.5389 IR Inten -- 5.1497 5.3706 7.2820 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 0.10 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 0.13 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 0.33 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 -- 417.9237 442.6802 470.2709 Red. masses -- 2.9500 5.5227 12.8197 Frc consts -- 0.3036 0.6376 1.6704 IR Inten -- 0.0603 1.3870 1.6890 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 -- 483.1969 488.6055 542.7574 Red. masses -- 5.0786 3.5148 7.6506 Frc consts -- 0.6986 0.4944 1.3279 IR Inten -- 4.0980 1.9714 8.1218 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 0.07 0.26 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 -0.02 -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 -- 550.2789 576.6774 578.9889 Red. masses -- 4.5802 7.0858 3.6509 Frc consts -- 0.8172 1.3884 0.7211 IR Inten -- 17.1606 1.7842 4.5758 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 -0.05 -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 -0.02 0.03 -0.03 -0.11 0.11 45 1 -0.07 0.17 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 0.06 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 -- 581.2357 593.0561 613.6859 Red. masses -- 4.1383 4.3314 1.3108 Frc consts -- 0.8237 0.8976 0.2909 IR Inten -- 16.9009 6.0464 191.9173 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 -0.11 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 0.14 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 -- 643.6897 651.0330 660.7519 Red. masses -- 3.2483 5.4153 4.8094 Frc consts -- 0.7930 1.3523 1.2371 IR Inten -- 16.0201 7.4913 8.5529 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 0.06 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 -0.17 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 0.03 -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 -- 667.5922 681.2872 704.9949 Red. masses -- 6.9020 3.7057 3.6815 Frc consts -- 1.8124 1.0134 1.0781 IR Inten -- 1.7129 39.4574 32.9804 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 -0.55 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 -- 715.2365 725.2049 740.3953 Red. masses -- 5.4780 5.5009 4.6571 Frc consts -- 1.6511 1.7045 1.5042 IR Inten -- 16.8018 25.2239 11.9451 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 -0.13 -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 -- 759.0207 778.7945 787.8311 Red. masses -- 2.3989 4.5936 5.9669 Frc consts -- 0.8143 1.6415 2.1820 IR Inten -- 6.4513 28.4747 38.4972 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 -0.03 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 -- 790.8874 804.5760 808.5810 Red. masses -- 5.8039 1.8909 2.8734 Frc consts -- 2.1389 0.7212 1.1069 IR Inten -- 4.0121 47.7031 20.0507 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 0.04 -0.02 0.00 0.02 -0.06 -0.00 0.03 2 9 0.01 0.00 -0.01 0.01 -0.01 -0.01 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 0.14 -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 -- 846.1093 870.5429 878.6739 Red. masses -- 1.4658 1.4669 2.8347 Frc consts -- 0.6183 0.6550 1.2895 IR Inten -- 51.6513 14.1129 25.6628 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 0.02 -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 -- 889.0370 890.2480 904.8552 Red. masses -- 1.5329 1.8973 3.6129 Frc consts -- 0.7139 0.8860 1.7429 IR Inten -- 17.8702 31.2843 20.9660 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 0.01 -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 -0.02 0.03 0.03 0.09 -0.10 -0.15 33 1 -0.34 0.60 0.62 -0.09 0.16 0.17 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 -0.05 -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 -0.06 -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 0.03 -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 -- 913.9390 919.6040 940.7900 Red. masses -- 1.3837 1.4111 5.0229 Frc consts -- 0.6810 0.7031 2.6193 IR Inten -- 28.7168 5.2795 4.3501 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 -- 963.0030 968.7387 989.5154 Red. masses -- 2.3333 1.4400 6.7802 Frc consts -- 1.2749 0.7962 3.9114 IR Inten -- 19.1606 8.2878 16.1812 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 -0.06 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 -0.11 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 -0.38 -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 0.25 -0.11 -0.40 -0.09 0.01 0.12 0.07 0.06 0.05 45 1 -0.35 0.26 0.18 0.10 -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 -- 1004.1563 1005.8223 1016.0815 Red. masses -- 2.4506 1.4230 1.3521 Frc consts -- 1.4559 0.8482 0.8224 IR Inten -- 2.8325 0.2128 0.5201 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 0.02 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 -0.06 -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 0.35 0.37 0.05 0.08 0.09 -0.01 -0.01 -0.01 36 1 0.08 -0.02 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 -0.10 -0.02 38 1 -0.12 -0.28 0.02 0.29 0.62 0.08 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 -0.14 -0.06 -0.00 -0.03 -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 0.10 -0.38 -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 -0.03 -0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1034.8887 1045.6226 1047.4995 Red. masses -- 2.6047 2.0936 2.8939 Frc consts -- 1.6436 1.3486 1.8708 IR Inten -- 18.2102 29.1507 7.7768 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 -0.02 -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 -- 1063.0296 1080.3232 1105.6713 Red. masses -- 3.4654 2.1386 2.3080 Frc consts -- 2.3073 1.4706 1.6624 IR Inten -- 76.4253 32.6747 78.9720 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 -- 1126.4424 1140.1796 1153.3719 Red. masses -- 1.5968 2.2605 2.1084 Frc consts -- 1.1938 1.7314 1.6525 IR Inten -- 33.1018 18.1116 25.2393 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 -- 1156.5563 1170.9467 1188.4327 Red. masses -- 1.5105 1.7429 1.8537 Frc consts -- 1.1904 1.4080 1.5426 IR Inten -- 5.8744 94.0164 41.0596 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 -- 1211.3768 1215.7122 1224.5661 Red. masses -- 2.5590 1.2129 1.7762 Frc consts -- 2.2125 1.0562 1.5693 IR Inten -- 18.5503 7.4785 119.9499 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 0.19 -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 -- 1245.2523 1251.4756 1255.9141 Red. masses -- 3.1961 1.9566 2.0333 Frc consts -- 2.9200 1.8055 1.8896 IR Inten -- 25.5731 10.7673 33.7204 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 0.02 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 -0.03 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 0.13 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 -0.47 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 -- 1267.6784 1281.3613 1327.3037 Red. masses -- 1.9223 1.6812 5.9592 Frc consts -- 1.8201 1.6263 6.1856 IR Inten -- 31.0180 61.2591 1.6733 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 0.02 0.14 24 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 0.01 -0.14 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 0.17 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 -0.05 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 -- 1329.1204 1341.4948 1342.2285 Red. masses -- 6.4348 2.8628 3.3248 Frc consts -- 6.6975 3.0354 3.5291 IR Inten -- 24.4706 3.0775 47.4963 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 -0.04 -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 0.01 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 -0.17 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 -0.02 -0.01 0.14 0.01 -0.01 0.02 -0.00 0.00 -0.00 25 6 -0.09 0.04 0.04 -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 -0.09 -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 0.13 -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 -0.22 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 -0.14 0.09 -0.22 0.02 -0.01 0.06 -0.00 0.00 -0.01 40 1 -0.33 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 0.10 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 -- 1346.3124 1351.7351 1377.4649 Red. masses -- 1.6522 2.1014 2.8173 Frc consts -- 1.7645 2.2623 3.1495 IR Inten -- 6.6123 25.8828 9.2542 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 0.06 -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 -- 1383.5027 1405.8846 1407.8516 Red. masses -- 2.6990 1.6736 1.5859 Frc consts -- 3.0438 1.9490 1.8520 IR Inten -- 1.2533 23.6642 20.4665 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 0.02 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 0.04 -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 -0.00 -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 0.01 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 -0.01 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 -0.13 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 -- 1425.7066 1439.3927 1461.5178 Red. masses -- 1.2377 4.0742 2.0403 Frc consts -- 1.4823 4.9734 2.5678 IR Inten -- 9.4617 32.8982 43.7932 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 0.00 -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 -- 1471.5156 1489.1619 1505.8668 Red. masses -- 3.1609 1.5769 1.1353 Frc consts -- 4.0327 2.0603 1.5168 IR Inten -- 21.0120 83.5151 15.7865 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 -0.03 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 -0.11 -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 -- 1507.6200 1512.4633 1523.3284 Red. masses -- 1.3512 1.1884 3.4812 Frc consts -- 1.8095 1.6017 4.7596 IR Inten -- 28.6240 66.2054 69.7713 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 0.01 -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 0.12 -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 -0.18 0.30 0.07 0.57 -0.14 -0.03 -0.12 0.00 0.00 112 113 114 A A A Frequencies -- 1546.6935 1555.3435 1584.0963 Red. masses -- 3.4960 3.6290 5.5221 Frc consts -- 4.9275 5.1724 8.1642 IR Inten -- 2.4183 298.9676 80.2319 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 -0.06 -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 -- 1598.5556 1610.2756 1652.8956 Red. masses -- 4.4375 5.8590 7.4431 Frc consts -- 6.6810 8.9511 11.9811 IR Inten -- 100.4965 3.0285 0.6681 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 0.21 -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 -- 1687.6044 1702.5195 1714.9672 Red. masses -- 7.7220 6.1202 8.2033 Frc consts -- 12.9574 10.4520 14.2152 IR Inten -- 11.6883 101.8505 3.2508 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 -- 2400.9919 3089.3829 3136.7439 Red. masses -- 12.6872 1.0352 1.0822 Frc consts -- 43.0922 5.8213 6.2734 IR Inten -- 185.2014 22.2292 0.5144 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 -- 3140.2392 3169.2618 3180.1163 Red. masses -- 1.0632 1.1038 1.1041 Frc consts -- 6.1771 6.5324 6.5789 IR Inten -- 13.2194 28.2595 19.1212 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 -- 3201.2175 3233.0541 3239.1175 Red. masses -- 1.1081 1.0895 1.0908 Frc consts -- 6.6903 6.7099 6.7427 IR Inten -- 2.4134 5.5874 2.2925 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 -- 3246.5619 3248.1411 3255.8369 Red. masses -- 1.0903 1.0965 1.0952 Frc consts -- 6.7708 6.8159 6.8405 IR Inten -- 1.6105 4.3664 1.0726 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 -- 3258.0793 3275.8686 3286.3335 Red. masses -- 1.0975 1.0920 1.0975 Frc consts -- 6.8639 6.9045 6.9838 IR Inten -- 0.1124 8.8964 6.0192 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 -- 3297.1947 3305.5128 3604.5408 Red. masses -- 1.1012 1.0960 1.0671 Frc consts -- 7.0535 7.0557 8.1687 IR Inten -- 0.6983 11.1065 772.9511 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 -- 7849.67838******************** X 0.08145 0.96451 -0.25118 Y -0.51129 0.25677 0.82015 Z 0.85554 0.06163 0.51406 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): 0.22991 0.07245 0.06549 Zero-point vibrational energy 953874.0 (Joules/Mol) 227.98137 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.99 35.94 43.32 49.15 53.31 (Kelvin) 69.89 88.74 100.27 112.76 134.78 157.21 205.99 224.21 234.54 254.47 276.14 295.55 320.74 329.22 370.72 398.52 419.35 427.63 434.55 464.35 497.40 553.49 570.51 580.21 589.35 601.30 636.92 676.61 695.21 702.99 780.91 791.73 829.71 833.04 836.27 853.28 882.96 926.13 936.69 950.67 960.52 980.22 1014.33 1029.07 1043.41 1065.26 1092.06 1120.51 1133.51 1137.91 1157.61 1163.37 1217.36 1252.52 1264.22 1279.13 1280.87 1301.88 1314.95 1323.11 1353.59 1385.55 1393.80 1423.69 1444.76 1447.15 1461.91 1488.97 1504.42 1507.12 1529.46 1554.34 1590.81 1620.70 1640.46 1659.44 1664.03 1684.73 1709.89 1742.90 1749.14 1761.88 1791.64 1800.59 1806.98 1823.91 1843.59 1909.69 1912.31 1930.11 1931.17 1937.04 1944.85 1981.86 1990.55 2022.75 2025.58 2051.27 2070.96 2102.80 2117.18 2142.57 2166.61 2169.13 2176.10 2191.73 2225.35 2237.79 2279.16 2299.97 2316.83 2378.15 2428.09 2449.55 2467.46 3454.49 4444.93 4513.07 4518.10 4559.86 4575.48 4605.84 4651.64 4660.37 4671.08 4673.35 4684.42 4687.65 4713.24 4728.30 4743.93 4755.90 5186.13 Zero-point correction= 0.363311 (Hartree/Particle) Thermal correction to Energy= 0.389460 Thermal correction to Enthalpy= 0.390404 Thermal correction to Gibbs Free Energy= 0.303659 Sum of electronic and zero-point Energies= -1794.414932 Sum of electronic and thermal Energies= -1794.388784 Sum of electronic and thermal Enthalpies= -1794.387840 Sum of electronic and thermal Free Energies= -1794.474585 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.390 100.091 182.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.931 Vibrational 242.612 94.129 101.525 Vibration 1 0.593 1.986 7.261 Vibration 2 0.593 1.985 6.193 Vibration 3 0.594 1.984 5.822 Vibration 4 0.594 1.983 5.572 Vibration 5 0.594 1.982 5.411 Vibration 6 0.595 1.978 4.875 Vibration 7 0.597 1.973 4.403 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 0.701 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 0.212206-139 -139.673243 -321.609528 Total V=0 0.274327D+28 27.438269 63.178949 Vib (Bot) 0.224818-155 -155.648169 -358.393154 Vib (Bot) 1 0.142026D+02 1.152367 2.653424 Vib (Bot) 2 0.829179D+01 0.918648 2.115266 Vib (Bot) 3 0.687680D+01 0.837386 1.928154 Vib (Bot) 4 0.605977D+01 0.782456 1.801672 Vib (Bot) 5 0.558575D+01 0.747081 1.720218 Vib (Bot) 6 0.425624D+01 0.629026 1.448387 Vib (Bot) 7 0.334734D+01 0.524700 1.208167 Vib (Bot) 8 0.295959D+01 0.471232 1.085051 Vib (Bot) 9 0.262838D+01 0.419689 0.966370 Vib (Bot) 10 0.219340D+01 0.341118 0.785452 Vib (Bot) 11 0.187472D+01 0.272937 0.628461 Vib (Bot) 12 0.141899D+01 0.151978 0.349942 Vib (Bot) 13 0.129898D+01 0.113602 0.261578 Vib (Bot) 14 0.123900D+01 0.093073 0.214308 Vib (Bot) 15 0.113685D+01 0.055702 0.128260 Vib (Bot) 16 0.104208D+01 0.017899 0.041214 Vib (Bot) 17 0.968649D+00 -0.013834 -0.031853 Vib (Bot) 18 0.886224D+00 -0.052456 -0.120785 Vib (Bot) 19 0.861215D+00 -0.064888 -0.149411 Vib (Bot) 20 0.754679D+00 -0.122238 -0.281462 Vib (Bot) 21 0.695219D+00 -0.157878 -0.363528 Vib (Bot) 22 0.655587D+00 -0.183370 -0.422225 Vib (Bot) 23 0.640847D+00 -0.193246 -0.444965 Vib (Bot) 24 0.628946D+00 -0.201387 -0.463710 Vib (Bot) 25 0.581505D+00 -0.235447 -0.542136 Vib (Bot) 26 0.535162D+00 -0.271514 -0.625185 Vib (Bot) 27 0.468446D+00 -0.329340 -0.758335 Vib (Bot) 28 0.450634D+00 -0.346176 -0.797101 Vib (Bot) 29 0.440926D+00 -0.355634 -0.818878 Vib (Bot) 30 0.432040D+00 -0.364476 -0.839237 Vib (Bot) 31 0.420812D+00 -0.375912 -0.865569 Vib (Bot) 32 0.389675D+00 -0.409297 -0.942442 Vib (Bot) 33 0.358592D+00 -0.445399 -1.025570 Vib (Bot) 34 0.345174D+00 -0.461962 -1.063706 Vib (Bot) 35 0.339757D+00 -0.468831 -1.079523 Vib (Bot) 36 0.291145D+00 -0.535890 -1.233933 Vib (Bot) 37 0.285110D+00 -0.544987 -1.254879 Vib (Bot) 38 0.265120D+00 -0.576558 -1.327573 Vib (Bot) 39 0.263453D+00 -0.579298 -1.333882 Vib (Bot) 40 0.261844D+00 -0.581957 -1.340006 Vib (Bot) 41 0.253576D+00 -0.595892 -1.372091 Vib (Bot) 42 0.239885D+00 -0.619997 -1.427596 Vib (V=0) 0.290632D+12 11.463343 26.395323 Vib (V=0) 1 0.147114D+02 1.167653 2.688621 Vib (V=0) 2 0.880685D+01 0.944821 2.175530 Vib (V=0) 3 0.739495D+01 0.868936 2.000798 Vib (V=0) 4 0.658037D+01 0.818250 1.884090 Vib (V=0) 5 0.610808D+01 0.785905 1.809613 Vib (V=0) 6 0.478551D+01 0.679928 1.565593 Vib (V=0) 7 0.388448D+01 0.589333 1.356990 Vib (V=0) 8 0.350153D+01 0.544258 1.253200 Vib (V=0) 9 0.317552D+01 0.501815 1.155471 Vib (V=0) 10 0.274967D+01 0.439280 1.011479 Vib (V=0) 11 0.244025D+01 0.387435 0.892102 Vib (V=0) 12 0.200450D+01 0.302006 0.695395 Vib (V=0) 13 0.189188D+01 0.276895 0.637574 Vib (V=0) 14 0.183609D+01 0.263893 0.607637 Vib (V=0) 15 0.174194D+01 0.241034 0.555001 Vib (V=0) 16 0.165582D+01 0.219013 0.504297 Vib (V=0) 17 0.159008D+01 0.201420 0.463786 Vib (V=0) 18 0.151754D+01 0.181141 0.417092 Vib (V=0) 19 0.149584D+01 0.174884 0.402686 Vib (V=0) 20 0.140528D+01 0.147764 0.340240 Vib (V=0) 21 0.135635D+01 0.132371 0.304795 Vib (V=0) 22 0.132450D+01 0.122051 0.281032 Vib (V=0) 23 0.131282D+01 0.118207 0.272181 Vib (V=0) 24 0.130348D+01 0.115103 0.265034 Vib (V=0) 25 0.126691D+01 0.102745 0.236579 Vib (V=0) 26 0.123239D+01 0.090749 0.208957 Vib (V=0) 27 0.118516D+01 0.073776 0.169876 Vib (V=0) 28 0.117311D+01 0.069337 0.159654 Vib (V=0) 29 0.116665D+01 0.066939 0.154132 Vib (V=0) 30 0.116080D+01 0.064758 0.149111 Vib (V=0) 31 0.115352D+01 0.062024 0.142814 Vib (V=0) 32 0.113391D+01 0.054580 0.125675 Vib (V=0) 33 0.111530D+01 0.047390 0.109119 Vib (V=0) 34 0.110757D+01 0.044372 0.102171 Vib (V=0) 35 0.110451D+01 0.043171 0.099404 Vib (V=0) 36 0.107859D+01 0.032856 0.075654 Vib (V=0) 37 0.107558D+01 0.031641 0.072857 Vib (V=0) 38 0.106594D+01 0.027733 0.063857 Vib (V=0) 39 0.106516D+01 0.027415 0.063126 Vib (V=0) 40 0.106441D+01 0.027110 0.062424 Vib (V=0) 41 0.106063D+01 0.025562 0.058859 Vib (V=0) 42 0.105457D+01 0.023074 0.053130 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.262774D+08 7.419582 17.084220 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000698 0.000000240 2 9 0.000000366 0.000001106 0.000000647 3 9 -0.000000362 0.000000405 -0.000000078 4 8 -0.000000148 -0.000000020 -0.000000088 5 7 0.000000696 -0.000000257 0.000000478 6 7 0.000000597 -0.000000508 0.000000101 7 7 0.000001172 -0.000000455 0.000000520 8 7 -0.000000239 0.000000071 -0.000000157 9 7 -0.000000440 -0.000002121 -0.000001094 10 6 0.000000939 -0.000000786 0.000000253 11 6 0.000000873 -0.000000196 0.000000588 12 6 0.000000555 0.000000216 0.000000387 13 6 0.000000018 0.000000369 0.000000134 14 6 -0.000000184 0.000000644 0.000000178 15 6 -0.000000597 0.000000844 -0.000000050 16 6 -0.000000128 0.000000451 0.000000085 17 6 -0.000000140 0.000000254 0.000000071 18 6 -0.000000142 -0.000000057 -0.000000192 19 6 -0.000000559 -0.000001684 -0.000001079 20 6 -0.000000229 -0.000000518 -0.000000315 21 6 -0.000000101 -0.000000697 -0.000000288 22 6 -0.000000070 -0.000001139 -0.000000564 23 6 -0.000000316 -0.000001357 -0.000000717 24 6 -0.000000501 -0.000001166 -0.000000665 25 6 -0.000000377 -0.000000774 -0.000000575 26 6 0.000000012 0.000000549 0.000000216 27 6 -0.000000190 0.000000385 0.000000060 28 6 -0.000000171 0.000000570 0.000000124 29 6 -0.000000038 0.000000963 0.000000342 30 6 0.000000144 0.000001134 0.000000549 31 6 0.000000178 0.000000915 0.000000505 32 1 0.000000994 -0.000001127 0.000000177 33 1 0.000000894 0.000000235 0.000000622 34 1 -0.000000159 -0.000000149 -0.000000153 35 1 -0.000000013 0.000000928 0.000000355 36 1 -0.000000044 0.000000238 0.000000078 37 1 0.000000050 -0.000000502 -0.000000162 38 1 -0.000000065 -0.000001228 -0.000000530 39 1 -0.000000659 -0.000001338 -0.000000941 40 1 -0.000000539 -0.000000608 -0.000000590 41 1 -0.000000290 0.000000088 -0.000000154 42 1 -0.000000053 0.000001105 0.000000392 43 1 0.000000277 0.000001428 0.000000728 44 1 0.000000642 0.000000457 0.000000591 45 1 0.000000520 0.000000036 0.000000322 46 1 -0.000000771 0.000000548 -0.000000273 47 1 -0.000000761 0.000001038 -0.000000074 48 1 -0.000000638 0.000001014 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 RMS 0.000000617 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000148 RMS 0.000000024 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 0.00235 0.00257 0.00377 0.00421 Eigenvalues --- 0.00783 0.00897 0.01040 0.01574 0.01594 Eigenvalues --- 0.01671 0.01733 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 0.03351 Eigenvalues --- 0.03820 0.03840 0.03989 0.04391 0.04451 Eigenvalues --- 0.04678 0.04702 0.04950 0.05022 0.05279 Eigenvalues --- 0.05533 0.05988 0.06506 0.06751 0.07528 Eigenvalues --- 0.07873 0.08204 0.08238 0.08634 0.09833 Eigenvalues --- 0.10386 0.10706 0.11368 0.11544 0.11619 Eigenvalues --- 0.11820 0.12164 0.12171 0.12198 0.12532 Eigenvalues --- 0.12986 0.14169 0.15074 0.15997 0.16275 Eigenvalues --- 0.17197 0.17644 0.17863 0.18241 0.18703 Eigenvalues --- 0.18784 0.19290 0.19434 0.19743 0.19855 Eigenvalues --- 0.20078 0.20361 0.20862 0.21024 0.22449 Eigenvalues --- 0.22856 0.23174 0.23375 0.24688 0.25040 Eigenvalues --- 0.25851 0.27389 0.27506 0.27902 0.29250 Eigenvalues --- 0.30173 0.30613 0.30833 0.31674 0.34341 Eigenvalues --- 0.34850 0.35048 0.35230 0.35301 0.35409 Eigenvalues --- 0.35592 0.35853 0.36317 0.36792 0.36937 Eigenvalues --- 0.37140 0.37183 0.37338 0.37396 0.37568 Eigenvalues --- 0.37836 0.37899 0.38127 0.38420 0.38637 Eigenvalues --- 0.39396 0.39917 0.41968 0.43094 0.43965 Eigenvalues --- 0.44010 0.44539 0.45086 0.46522 0.48009 Eigenvalues --- 0.48253 0.48404 0.48876 0.49185 0.50008 Eigenvalues --- 0.51252 0.51649 0.53439 0.54318 0.54791 Eigenvalues --- 0.59569 0.63103 1.30415 Angle between quadratic step and forces= 73.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 -0.00000 0.00000 -0.00000 -0.00000 3.27787 R2 3.24729 0.00000 0.00000 -0.00000 -0.00000 3.24729 R3 2.56428 -0.00000 0.00000 -0.00000 -0.00000 2.56428 R4 2.54418 0.00000 0.00000 0.00000 0.00000 2.54418 R5 2.65928 0.00000 0.00000 0.00000 0.00000 2.65928 R6 1.84680 0.00000 0.00000 0.00000 0.00000 1.84680 R7 2.55585 -0.00000 0.00000 -0.00000 -0.00000 2.55585 R8 2.53898 0.00000 0.00000 -0.00000 -0.00000 2.53898 R9 2.73853 -0.00000 0.00000 -0.00000 -0.00000 2.73853 R10 2.48978 0.00000 0.00000 0.00000 0.00000 2.48978 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56697 R12 2.49348 0.00000 0.00000 0.00000 0.00000 2.49348 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18717 0.00000 0.00000 0.00000 0.00000 2.18717 R16 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 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 2.70981 -0.00000 0.00000 -0.00000 -0.00000 2.70981 R33 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R34 2.64247 0.00000 0.00000 0.00000 0.00000 2.64247 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 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 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 1.86276 0.00000 0.00000 -0.00000 -0.00000 1.86276 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11322 -0.00000 0.00000 -0.00000 -0.00000 2.11322 A5 2.25993 0.00000 0.00000 0.00000 0.00000 2.25993 A6 1.79152 0.00000 0.00000 0.00000 0.00000 1.79152 A7 1.78797 -0.00000 0.00000 -0.00000 -0.00000 1.78797 A8 1.96044 0.00000 0.00000 0.00000 0.00000 1.96044 A9 2.00638 -0.00000 0.00000 -0.00000 -0.00000 2.00638 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 1.96771 -0.00000 0.00000 -0.00000 -0.00000 1.96771 A16 1.89732 0.00000 0.00000 0.00000 0.00000 1.89732 A17 1.85717 -0.00000 0.00000 -0.00000 -0.00000 1.85717 A18 1.92680 0.00000 0.00000 0.00000 0.00000 1.92680 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89646 -0.00000 0.00000 0.00000 0.00000 1.89646 A21 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A22 1.92452 -0.00000 0.00000 -0.00000 -0.00000 1.92452 A23 1.86987 0.00000 0.00000 -0.00000 -0.00000 1.86987 A24 1.91184 0.00000 0.00000 0.00000 0.00000 1.91184 A25 1.91407 0.00000 0.00000 0.00000 0.00000 1.91407 A26 1.92794 -0.00000 0.00000 0.00000 0.00000 1.92794 A27 1.94767 -0.00000 0.00000 -0.00000 -0.00000 1.94767 A28 1.93271 -0.00000 0.00000 0.00000 0.00000 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 1.90809 A31 1.90144 -0.00000 0.00000 -0.00000 -0.00000 1.90144 A32 1.89020 -0.00000 0.00000 -0.00000 -0.00000 1.89020 A33 1.92384 0.00000 0.00000 0.00000 0.00000 1.92384 A34 1.92585 0.00000 0.00000 0.00000 0.00000 1.92585 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 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A38 1.88808 -0.00000 0.00000 -0.00000 -0.00000 1.88808 A39 1.98331 0.00000 0.00000 -0.00000 -0.00000 1.98331 A40 2.14202 0.00000 0.00000 -0.00000 -0.00000 2.14202 A41 2.15749 -0.00000 0.00000 0.00000 0.00000 2.15749 A42 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A43 2.10940 0.00000 0.00000 -0.00000 -0.00000 2.10940 A44 2.24537 0.00000 0.00000 0.00000 0.00000 2.24537 A45 1.99024 -0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 A47 2.20648 -0.00000 0.00000 -0.00000 -0.00000 2.20648 A48 2.11243 0.00000 0.00000 -0.00000 -0.00000 2.11243 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A50 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A51 2.10757 -0.00000 0.00000 0.00000 0.00000 2.10757 A52 2.09803 0.00000 0.00000 0.00000 0.00000 2.09803 A53 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A54 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A55 2.09927 -0.00000 0.00000 -0.00000 -0.00000 2.09927 A56 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09439 -0.00000 0.00000 0.00000 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-1.74358 D66 1.36666 0.00000 0.00000 0.00001 0.00001 1.36667 D67 0.32599 0.00000 0.00000 0.00001 0.00001 0.32599 D68 -2.84696 0.00000 0.00000 0.00001 0.00001 -2.84695 D69 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D70 -3.14109 -0.00000 0.00000 -0.00000 -0.00000 -3.14109 D71 3.10688 0.00000 0.00000 0.00000 0.00000 3.10688 D72 -0.02172 -0.00000 0.00000 -0.00000 -0.00000 -0.02172 D73 2.84399 0.00000 0.00000 0.00001 0.00001 2.84400 D74 -0.29929 0.00000 0.00000 0.00001 0.00001 -0.29928 D75 -0.31125 0.00000 0.00000 0.00001 0.00001 -0.31124 D76 2.82866 0.00000 0.00000 0.00001 0.00001 2.82867 D77 3.12964 0.00000 0.00000 0.00000 0.00000 3.12964 D78 -0.02952 0.00000 0.00000 0.00000 0.00000 -0.02952 D79 -0.01028 0.00000 0.00000 0.00000 0.00000 -0.01028 D80 3.11374 0.00000 0.00000 0.00000 0.00000 3.11374 D81 -3.13284 -0.00000 0.00000 -0.00000 -0.00000 -3.13284 D82 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D83 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D84 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 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 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D90 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D91 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D92 -3.13219 -0.00000 0.00000 -0.00000 -0.00000 -3.13219 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00334 -0.00000 0.00000 0.00000 0.00000 0.00334 D95 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D96 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 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 -3.12674 -0.00000 0.00000 0.00000 0.00000 -3.12674 D102 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D103 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D104 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D105 -0.01161 0.00000 0.00000 -0.00000 -0.00000 -0.01161 D106 3.12679 0.00000 0.00000 -0.00000 -0.00000 3.12679 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 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D110 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D111 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D112 3.14114 -0.00000 0.00000 0.00000 0.00000 3.14114 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D115 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D116 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 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 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-1.240042D-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) 89.5244 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7284 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0785 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4845 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6467 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4433 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3249 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9573 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.732 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3094 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5333 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9433 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.521 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7413 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7083 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4081 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3977 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7771 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6591 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7349 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2667 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1356 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5405 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6681 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4626 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5932 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7363 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8572 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3255 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9445 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3005 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2279 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3431 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7867 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6292 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6089 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1792 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6352 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7284 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6148 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4781 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8596 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6502 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0326 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5412 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4221 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0334 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9788 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9877 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7549 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.208 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0295 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7179 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2795 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0007 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9314 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9996 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0687 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7264 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9841 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2891 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.742 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3954 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8611 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6656 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3391 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9897 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8487 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7856 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3657 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4892 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8669 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6439 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1073 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3016 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5911 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1358 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6071 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.257 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0595 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6657 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2745 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9915 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0158 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0203 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3875 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3913 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4502 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.8228 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.9249 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1785 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0541 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.662 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0858 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5663 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5409 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9786 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.3408 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.9116 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.0495 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.958 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.7896 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.6517 -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) -0.0425 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6291 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0753 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5328 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4259 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7765 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7465 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9422 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1134 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2994 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3147 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.9109 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9032 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4828 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3243 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8617 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2477 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4532 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5799 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9207 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6828 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.2842 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0566 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.777 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8101 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8491 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5752 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.6884 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4666 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6466 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.7037 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.183 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5047 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4851 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7361 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3378 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6427 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4215 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4863 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5332 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2456 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7491 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0472 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.8995 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.3042 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6781 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1182 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7157 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9712 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0109 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2445 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.949 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1477 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8327 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0706 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3154 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6915 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5889 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4042 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4985 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0475 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4068 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9528 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3765 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.86 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6283 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8552 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8241 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0236 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3391 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4614 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9968 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1915 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2029 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9919 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0158 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5598 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7889 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2449 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1488 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8557 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0104 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9851 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6654 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1521 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8095 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0081 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9598 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0214 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0447 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9741 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.968 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0288 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0131 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9901 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0054 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9689 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9914 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0344 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8038 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0162 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2214 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9587 -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 0.460605D+01 0.117074D+02 0.390517D+02 x -0.445443D+01 -0.113220D+02 -0.377662D+02 y 0.238232D+00 0.605525D+00 0.201981D+01 z -0.114762D+01 -0.291696D+01 -0.972994D+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 0.351727D+03 0.521206D+02 0.579920D+02 aniso 0.256331D+03 0.379844D+02 0.422633D+02 xx 0.396159D+03 0.587046D+02 0.653177D+02 yx -0.676646D+02 -0.100269D+02 -0.111564D+02 yy 0.246310D+03 0.364993D+02 0.406110D+02 zx 0.375202D+02 0.555992D+01 0.618624D+01 zy -0.866747D+02 -0.128439D+02 -0.142907D+02 zz 0.412713D+03 0.611577D+02 0.680472D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.01067893 -15.37365910 3.07500825 9 -5.28267692 -20.52684146 3.36432528 9 1.93391928 -17.85406549 -3.38492221 8 -7.01702599 -16.39336518 -3.26371514 7 -7.91875738 -21.69753886 -3.35924107 7 -9.00334929 -21.33112598 -5.64436092 7 -6.10751219 -24.45389041 -5.85461867 7 -11.53583033 -14.51624616 -1.43446534 7 -19.80017593 -9.48007633 -12.11800561 6 -7.85820363 -23.02195429 -7.06869350 6 -6.20220954 -23.56065423 -3.52854705 6 -8.60872712 -20.15610037 -1.20344682 6 -6.96918553 -17.73630827 -0.96894597 6 -8.00400971 -16.05044694 1.22502601 6 -6.40544513 -13.65517416 1.57596041 6 -10.71155934 -15.31371300 0.73944404 6 -15.17743463 -14.25021881 0.93306535 6 -14.07624803 -13.91658417 -1.37260980 6 -18.83680343 -10.23335252 -10.30466004 6 -15.32300284 -12.98231242 -3.68062628 6 -17.95741784 -12.98892615 -3.90476232 6 -19.11762230 -12.08450403 -6.06620256 6 -17.64360832 -11.16616147 -8.05760825 6 -15.01003984 -11.16406119 -7.86289359 6 -13.86924488 -12.06703105 -5.68847858 6 -4.22582607 -18.46770788 -0.46991028 6 -2.33015699 -17.80861841 -2.17198730 6 0.14280478 -18.51729403 -1.70417759 6 0.84285231 -19.87633988 0.41534263 6 -1.02931702 -20.54600877 2.12910565 6 -3.49827051 -19.83641520 1.65706851 1 -8.30781936 -23.23998261 -9.04954682 1 -5.09819490 -24.20128556 -1.93514823 1 -8.69109778 -15.62463723 -3.39495431 1 -7.93647569 -17.16122862 2.96221174 1 -17.10171636 -13.87084305 1.49257697 1 -19.11857661 -13.73499396 -2.39138122 1 -21.15909363 -12.10044428 -6.22604545 1 -13.87004975 -10.45188984 -9.40808709 1 -11.82936252 -12.05481881 -5.52776909 1 -2.79965878 -16.74525774 -3.85242718 1 2.80118303 -20.39322616 0.71040424 1 -0.60073388 -21.60927464 3.82520062 1 -8.45079543 -21.29814762 0.50269539 1 -10.58295607 -19.63683689 -1.46795283 1 -6.34935394 -12.57205944 -0.17802395 1 -7.20954470 -12.46705916 3.05885345 1 -4.47388828 -14.13675087 2.11402536 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.460605D+01 0.117074D+02 0.390517D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.460605D+01 0.117074D+02 0.390517D+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 0.351727D+03 0.521206D+02 0.579920D+02 aniso 0.256331D+03 0.379844D+02 0.422633D+02 xx 0.398515D+03 0.590538D+02 0.657063D+02 yx -0.586058D+02 -0.868448D+01 -0.966278D+01 yy 0.232797D+03 0.344969D+02 0.383830D+02 zx 0.433608D+02 0.642540D+01 0.714922D+01 zy -0.762761D+02 -0.113029D+02 -0.125762D+02 zz 0.423870D+03 0.628110D+02 0.698867D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RCAM-B3LYP\6-31G(d,p)\C22H17F2 N5O1S1\JACOL\12-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check G enChk RCAM-B3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9780673056, 7.9264416528,6.6736549455\F,-1.98926032,10.8192188378,2.8216884101\F,2 .3677500406,9.3760652211,-0.0547416838\O,1.0844680978,8.4184034021,4.4 700113266\N,1.1258337523,11.1975185804,5.0892483295\N,2.1432671359,10. 9185112355,5.9355546168\N,2.7021277571,12.6230744893,4.5667798876\N,-0 .4923524197,7.381517524,6.489984983\N,3.7693179754,4.2546750383,11.990 0825566\C,3.060289749,11.7966241109,5.5835899437\C,1.480223208,12.2130 641552,4.2841078894\C,-0.101824779,10.4279549947,5.1159208397\C,-0.055 0791104,9.1913575725,4.1797255635\C,-1.3511945618,8.3392700349,4.37389 34434\C,-1.3689642223,7.1179383771,3.4439880952\C,-1.4783568601,7.8795 804446,5.80336055\C,-2.1938535363,7.2286788792,8.034169402\C,-0.874540 1688,7.0127326499,7.7654945382\C,2.9853961811,4.7224822572,11.27860177 74\C,0.1210136178,6.4298080507,8.6822655524\C,-0.1144689983,6.37134411 86,10.0601798212\C,0.8182153167,5.810027152,10.9141493421\C,2.01388813 03,5.301830945,10.3972383353\C,2.2644104258,5.3618549791,9.0237599384\ C,1.3224743127,5.9223489291,8.1779729382\C,0.0698471314,9.6493574168,2 .7300126745\C,1.1790192002,9.2949117379,1.9662650272\C,1.2834864161,9. 7343280985,0.6584252866\C,0.3206962532,10.524808576,0.0579145286\C,-0. 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